Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief collects all references to literature in CP2K
10 : !> as new algorithms / method are included from literature sources
11 : !> we add a citation, to give credit to the authors
12 : !> (often ourselves, but this need not to be the case), and as a form
13 : !> of documentation.
14 : !>
15 : !> reference_manager.F provides an easy way to cite these references from the code
16 : !> (e.g., whenever the relevant part of the code is executed)
17 : !> and to add citations to the input
18 : !> at the end of the run a bibliography is printed that can be used, e.g., in papers
19 : !> \note
20 : !> references need to be input using the ISI citation format, because it is
21 : !> uniform, easy to parse, and can be exported for example from web of science.
22 : !> (mark the reference, and click 'export to reference software', open the resulting file)
23 : !> Furthermore, it can be easily converted to and from using the bibutils tools
24 : !> a collection of easy to use conversion programs that can be found at
25 : !> https://ctan.org/pkg/bibutils by Chris Putnam
26 : !> \author Joost VandeVondele
27 : ! **************************************************************************************************
28 : MODULE bibliography
29 :
30 : USE reference_manager, ONLY: add_reference,&
31 : cite_reference
32 : USE string_utilities, ONLY: s2a
33 : #include "../base/base_uses.f90"
34 :
35 : IMPLICIT NONE
36 :
37 : PRIVATE
38 :
39 : PUBLIC :: cite_reference ! for convenience
40 : PUBLIC :: add_all_references ! f77_interface only
41 :
42 : ! all reference keys
43 : INTEGER, PUBLIC, SAVE :: Richters2018, VandeVondele2005a, VandeVondele2003, &
44 : Laino2005, Laino2006, Goedecker1996, Hartwigsen1998, Krack2005, &
45 : Lippert1997, Lippert1999, Krack2000, Krack2002, Iannuzzi2005, &
46 : Iannuzzi2006, Iannuzzi2007, Toukmaji1996, Martyna1999, &
47 : VandeVondele2005b, Perdew1981, Avezac2005, Porezag1995, &
48 : Seifert1996, Elstner1998, Zhechkov2005, Henkelman1999, Henkelman2014, &
49 : Frigo2005, Nose1984a, Nose1984b, Brelaz1979, Bussi2007, &
50 : Genovese2006, Genovese2007, Evans1983, Minary2003, Byrd1995, &
51 : VandeVondele2007, Ortiz1994, Becke1988, Perdew1996, Zhang1998, &
52 : Perdew2008, Lee1988, Heyd2006, Vydrov2006, Heyd2003, Heyd2004, &
53 : Vosko1980, Aguado2003, Essmann1995, Ewald1921, Darden1993, &
54 : Siepmann1995, Tersoff1988, Tosi1964a, Tosi1964b, Yamada2000, &
55 : Dudarev1997, Dudarev1998, Dewar1977, Dewar1985, Rocha2006, &
56 : Stewart1989, Thiel1992, Repasky2002, Stewart2007, Weber2008, &
57 : Hunt2003, Guidon2008, Elber1987, Jonsson1998, Jonsson2000_1, &
58 : Jonsson2000_2, Wales2004, Stewart1982, E2002, Laino2008, &
59 : Blochl1995, Tao2003, VandeVondele2006, VanVoorhis2015, Hu2007, Grimme2006, &
60 : Branduardi2007, Schenter2008, BeckeRoussel1989, Proynov2007, &
61 : VandenCic2006, Becke1997, Foiles1986, Ricci2003, Kolafa2004, &
62 : Kuhne2007, Kunert2003, Ceriotti2009, ceriotti2009b, Guidon2009, &
63 : BarducBus2008, Grimme2010, Guidon2010, Marques2012, Jones2011, &
64 : Bernstein2009, Bernstein2012, Dick1958, Mitchell1993, &
65 : Devynck2012, VandeVondele2012, Niklasson2003, Shao2003, &
66 : VandeVondele2002, Dion2004, Romanperez2009, DelBen2012, &
67 : Sabatini2013, DelBen2013, Kikuchi2009, Putrino2000, &
68 : Putrino2002, Sebastiani2001, Weber2009, Tran2013, Golze2013, &
69 : Golze2015, Golze2017a, Golze2017b, Tuckerman1992, Zhao1994, &
70 : Tozer1996, Goedecker2004, Rengaraj2020, &
71 : Khaliullin2013, Kruse2012, Hutter2014, Bengtsson1999, Kantorovich2008, &
72 : Kantorovich2008a, Wellendorff2012, Niklasson2014, Borstnik2014, &
73 : Rayson2009, Grimme2011, Fattebert2002, Andreussi2012, &
74 : Khaliullin2007, Khaliullin2008, Merlot2014, Lin2009, Lin2013, &
75 : QUIP_ref, Batzner2022, DelBen2015, Souza2002, Umari2002, Stengel2009, &
76 : Luber2014, Berghold2011, DelBen2015b, Campana2009, &
77 : Schiffmann2015, Bruck2014, Rappe1992, Ceriotti2012, &
78 : Ceriotti2010, Walewski2014, Monkhorst1976, MacDonald1978, &
79 : Gilbert2008, Schonherr2014, Ceriotti2014, BaniHashemian2016, &
80 : Kapil2016, Heinzmann1976, Ehrhardt1985, Rybkin2016, West2006, &
81 : Bates2013, Andermatt2016, Zhu2016, Schuett2016, Lu2004, &
82 : Becke1988b, Migliore2009, Mavros2015, Holmberg2017, Marek2014, &
83 : Stoychev2016, Futera2017, Bailey2006, Papior2017, Lehtola2018, &
84 : Brieuc2016, Barca2018, Scheiber2018, Huang2011, Heaton_Burgess2007, &
85 : Schuett2018, Holmberg2018, Togo2018, Staub2019, Grimme2013, Grimme2016, &
86 : Grimme2017, Kondov2007, Clabaut2020, Clabaut2021, &
87 : Ren2011, Ren2013, Cohen2000, Rogers2002, Filippetti2000, &
88 : Limpanuparb2011, Martin2003, Yin2017, Goerigk2017, &
89 : Wilhelm2016a, Wilhelm2016b, Wilhelm2017, Wilhelm2018, Wilhelm2021, Lass2018, &
90 : cp2kqs2020, Behler2007, Behler2011, Schran2020a, Schran2020b, &
91 : Rycroft2009, Thomas2015, Brehm2018, Brehm2020, Shigeta2001, Heinecke2016, &
92 : Brehm2021, Bussy2021a, Bussy2021b, Ditler2021, Ditler2022, Mattiat2019, &
93 : Mattiat2022, Belleflamme2023, Knizia2013, Musaelian2023, Eriksen2020, &
94 : Bussy2023, Wang2018, Zeng2023, Graml2024
95 :
96 : CONTAINS
97 :
98 : ! **************************************************************************************************
99 : !> \brief adds references that can later be cited / printed using the key
100 : !> \par History
101 : !> 08.2007 created [Joost VandeVondele]
102 : !> \note
103 : !> - note that the ISI record is fixed format (line length limited and the
104 : !> first 3 characters can indicate record type)
105 : !> - please add DOI whenever available, this will result in a clickable
106 : !> link in the input reference manual.
107 : ! **************************************************************************************************
108 8392 : SUBROUTINE add_all_references()
109 :
110 : CALL add_reference(key=Ceriotti2012, ISI_record=s2a( &
111 : "AU Ceriotti, M", &
112 : " Manolopoulos, D", &
113 : "TI Efficient First-Principles Calculation of the Quantum "// &
114 : "Kinetic Energy and Momentum Distribution of Nuclei", &
115 : "SO PHYSICAL REVIEW LETTERS", &
116 : "PY 2012", &
117 : "VL 109", &
118 : "IS 10", &
119 : "BP 100604", &
120 : "ER"), &
121 8392 : DOI="10.1103/PhysRevLett.109.100604")
122 :
123 : CALL add_reference(key=Ceriotti2010, ISI_record=s2a( &
124 : "AU Ceriotti, M", &
125 : " Parrinello, M", &
126 : " Markland, T", &
127 : " Manolopoulos, D", &
128 : "TI Efficient stochastic thermostatting of path integral molecular dynamics", &
129 : "SO JOURNAL OF CHEMICAL PHYSICS", &
130 : "PY 2010", &
131 : "VL 133", &
132 : "IS 12", &
133 : "BP 124104", &
134 : "ER"), &
135 8392 : DOI="10.1063/1.3489925")
136 :
137 : CALL add_reference(key=Wellendorff2012, ISI_record=s2a( &
138 : "AU Wellendorff, J", &
139 : " Lundgaard, K", &
140 : " Mogelhoj, A", &
141 : " Petzold, V", &
142 : " Landis, D", &
143 : " Norskov, J", &
144 : " Bligaard, T", &
145 : " Jacobsen, K", &
146 : "TI Density functionals for surface science: Exchange-correlation "// &
147 : "model development with Bayesian error estimation", &
148 : "SO PHYSICAL REVIEW B", &
149 : "PY 2012", &
150 : "VL 85", &
151 : "IS 23", &
152 : "BP 235149", &
153 : "ER"), &
154 8392 : DOI="10.1103/PhysRevB.85.235149")
155 :
156 : CALL add_reference(key=Brelaz1979, ISI_record=s2a( &
157 : "PT J", &
158 : "AU Brelaz, D", &
159 : "TI New methods to color the vertices of a graph", &
160 : "SO COMMUNICATIONS OF THE ACM", &
161 : "SN 0001-0782", &
162 : "PY 1979", &
163 : "VL 22", &
164 : "IS 4", &
165 : "BP 251", &
166 : "EP 256", &
167 : "UT WOS:A1979GR73200004", &
168 : "ER"), &
169 8392 : DOI="10.1145/359094.359101")
170 :
171 : CALL add_reference(key=Bengtsson1999, ISI_record=s2a( &
172 : "AU BENGTSSON, L", &
173 : "TI DIPOLE CORRECTION FOR SURFACE SUPERCELL CALCULATIONE", &
174 : "SO PHYSICAL REVIEW B", &
175 : "SN 0163-1829", &
176 : "PY 1999", &
177 : "VL 59", &
178 : "IS 19", &
179 : "BP 12301", &
180 : "EP 12304", &
181 : "ER"), &
182 8392 : DOI="10.1103/PhysRevB.59.12301")
183 :
184 : CALL add_reference(key=Foiles1986, ISI_record=s2a( &
185 : "AU FOILES, SM", &
186 : " BASKES, MI", &
187 : " DAW, MS", &
188 : "TI EMBEDDED-ATOM-METHOD FUNCTIONS FOR THE FCC METALS CU, AG, AU, NI, PD,", &
189 : " PT, AND THEIR ALLOYS", &
190 : "SO PHYSICAL REVIEW B", &
191 : "SN 0163-1829", &
192 : "PD JUN 15", &
193 : "PY 1986", &
194 : "VL 33", &
195 : "IS 12", &
196 : "PN Part 1", &
197 : "BP 7983", &
198 : "EP 7991", &
199 : "UT ISI:A1986C899400011", &
200 : "ER"), &
201 8392 : DOI="10.1103/PhysRevB.33.7983")
202 :
203 : CALL add_reference(key=QUIP_ref, ISI_record=s2a( &
204 : "AU QUIP", &
205 : "TI libAtoms/QUIP libraries from http://www.libatoms.org, please cite", &
206 : " web site and references for appropriate potential invoked", &
207 : "SO web site", &
208 : "PY 2014", &
209 : "ER"), &
210 8392 : DOI="")
211 :
212 : CALL add_reference(key=Batzner2022, ISI_record=s2a( &
213 : "PT J", &
214 : "AU Batzner, S", &
215 : " Musaelian, A", &
216 : " Sun, L", &
217 : " Geiger, M", &
218 : " Mailoa, JP", &
219 : " Kornbluth, M", &
220 : " Molinari, N", &
221 : " Smidt, TE", &
222 : " Kozinsky, B", &
223 : "TI E(3)-equivariant graph neural networks for data-efficient", &
224 : " and accurate interatomic potentials", &
225 : "SO Nature Communications", &
226 : "PY 2022", &
227 : "VL 13", &
228 : "AR 2453", &
229 : "ER"), &
230 8392 : DOI="10.1038/s41467-022-29939-5")
231 :
232 : CALL add_reference(key=VandenCic2006, ISI_record=s2a( &
233 : "AU Vanden-Eijnden, E", &
234 : " Ciccotti, G", &
235 : "AF Vanden-Eijnden, Eric", &
236 : " Ciccotti, Giovanni", &
237 : "TI Second-order integrators for Langevin equations with holonomic", &
238 : " constraints", &
239 : "SO CHEMICAL PHYSICS LETTERS", &
240 : "SN 0009-2614", &
241 : "PD SEP 29", &
242 : "PY 2006", &
243 : "VL 429", &
244 : "IS 1-3", &
245 : "BP 310", &
246 : "EP 316", &
247 : "UT ISI:000241018800060", &
248 : "ER"), &
249 8392 : DOI="10.1016/j.cplett.2006.07.086")
250 :
251 : CALL add_reference(key=Hu2007, ISI_record=s2a( &
252 : "AU Hu, H", &
253 : " Lu, ZY", &
254 : " Elstner, M", &
255 : " Hermans, J", &
256 : " Yang, WT", &
257 : "TI Simulating water with the self-consistent-charge density functional", &
258 : " tight binding method: From molecular clusters to the liquid state", &
259 : "SO JOURNAL OF PHYSICAL CHEMISTRY A", &
260 : "CT 232nd National Meeting of the American-Chemical-Society", &
261 : "CY SEP 10-14, 2006", &
262 : "CL San Francisco, CA", &
263 : "SN 1089-5639", &
264 : "PD JUL 5", &
265 : "PY 2007", &
266 : "VL 111", &
267 : "IS 26", &
268 : "BP 5685", &
269 : "EP 5691", &
270 : "UT ISI:000247573600013", &
271 : "ER"), &
272 8392 : DOI="10.1021/jp070308d")
273 :
274 : CALL add_reference(key=Zhao1994, ISI_record=s2a( &
275 : "AU ZHAO, QS", &
276 : " MORRISON, RC", &
277 : " PARR, RG", &
278 : "TI From electron densities to Kohn-Sham kinetic energies, orbital energies,", &
279 : " exchange-correlation potentials, and exchange-correlation energies", &
280 : "SO PHYSICAL REVIEW A", &
281 : "SN 1050-2947", &
282 : "PD SEP 1", &
283 : "PY 1994", &
284 : "VL 50", &
285 : "IS 3", &
286 : "BP 2138", &
287 : "EP 2142", &
288 : "UT WOS:A1994PG80900023", &
289 : "ER"), &
290 8392 : DOI="10.1103/PhysRevA.50.2138")
291 :
292 : CALL add_reference(key=Tozer1996, ISI_record=s2a( &
293 : "AU TOZER, DJ", &
294 : " INGAMELLS, VE", &
295 : " HANDY, NC", &
296 : "TI EXCHANGE-CORRELATION POTENTIALS", &
297 : "SO JOURNAL OF CHEMICAL PHYSICS", &
298 : "SN 0021-9606", &
299 : "PD NOV 22", &
300 : "PY 1996", &
301 : "VL 105", &
302 : "IS 20", &
303 : "BP 9200", &
304 : "EP 9213", &
305 : "UT WOS:A1996VV04900024", &
306 : "ER"), &
307 8392 : DOI="10.1063/1.472753")
308 :
309 : CALL add_reference(key=Blochl1995, ISI_record=s2a( &
310 : "AU BLOCHL, PE", &
311 : "TI ELECTROSTATIC DECOUPLING OF PERIODIC IMAGES OF PLANE-WAVE-EXPANDED", &
312 : " DENSITIES AND DERIVED ATOMIC POINT CHARGES", &
313 : "SO JOURNAL OF CHEMICAL PHYSICS", &
314 : "SN 0021-9606", &
315 : "PD NOV 1", &
316 : "PY 1995", &
317 : "VL 103", &
318 : "IS 17", &
319 : "BP 7422", &
320 : "EP 7428", &
321 : "UT ISI:A1995TB63300019", &
322 : "ER"), &
323 8392 : DOI="10.1063/1.470314")
324 :
325 : CALL add_reference(key=Laino2008, ISI_record=s2a( &
326 : "AU Laino, T", &
327 : " Hutter, J", &
328 : 'TI Notes on "Ewald summation of electrostatic multipole interactions up to', &
329 : ' quadrupolar level" [J. Chem. Phys. 119, 7471 (2003)]', &
330 : "SO JOURNAL OF CHEMICAL PHYSICS", &
331 : "SN 0021-9606", &
332 : "PD AUG 21", &
333 : "PY 2008", &
334 : "VL 129", &
335 : "IS 7", &
336 : "AR 074102", &
337 : "UT ISI:000258643300004", &
338 : "ER"), &
339 8392 : DOI="10.1063/1.2970887")
340 :
341 : CALL add_reference(key=E2002, ISI_record=s2a( &
342 : "AU E, WN", &
343 : " Ren, WQ", &
344 : " Vanden-Eijnden, E", &
345 : "TI String method for the study of rare events", &
346 : "SO PHYSICAL REVIEW B", &
347 : "SN 1098-0121", &
348 : "PD AUG 1", &
349 : "PY 2002", &
350 : "VL 66", &
351 : "IS 5", &
352 : "AR 052301", &
353 : "UT ISI:000177873000010", &
354 : "ER"), &
355 8392 : DOI="10.1103/PhysRevB.66.052301")
356 :
357 : CALL add_reference(key=Wales2004, ISI_record=s2a( &
358 : "AU Trygubenko, SA", &
359 : " Wales, DJ", &
360 : "TI A doubly nudged elastic band method for finding transition states", &
361 : "SO JOURNAL OF CHEMICAL PHYSICS", &
362 : "SN 0021-9606", &
363 : "PD FEB 1", &
364 : "PY 2004", &
365 : "VL 120", &
366 : "IS 5", &
367 : "BP 2082", &
368 : "EP 2094", &
369 : "DI 10.1063/1.1636455", &
370 : "UT ISI:000188498400003", &
371 : "ER"), &
372 8392 : DOI="10.1063/1.1636455")
373 :
374 : CALL add_reference(key=Jonsson2000_2, ISI_record=s2a( &
375 : "AU Henkelman, G", &
376 : " Uberuaga, BP", &
377 : " Jonsson, H", &
378 : "TI A climbing image nudged elastic band method for finding saddle points", &
379 : " and minimum energy paths", &
380 : "SO JOURNAL OF CHEMICAL PHYSICS", &
381 : "SN 0021-9606", &
382 : "PD DEC 8", &
383 : "PY 2000", &
384 : "VL 113", &
385 : "IS 22", &
386 : "BP 9901", &
387 : "EP 9904", &
388 : "UT ISI:000165584900005", &
389 : "ER"), &
390 8392 : DOI="10.1063/1.1329672")
391 :
392 : CALL add_reference(key=Jonsson2000_1, ISI_record=s2a( &
393 : "AU Henkelman, G", &
394 : " Jonsson, H", &
395 : "TI Improved tangent estimate in the nudged elastic band method for finding", &
396 : " minimum energy paths and saddle points", &
397 : "SO JOURNAL OF CHEMICAL PHYSICS", &
398 : "SN 0021-9606", &
399 : "PD DEC 8", &
400 : "PY 2000", &
401 : "VL 113", &
402 : "IS 22", &
403 : "BP 9978", &
404 : "EP 9985", &
405 : "UT ISI:000165584900014", &
406 : "ER"), &
407 8392 : DOI="10.1063/1.1323224")
408 :
409 : CALL add_reference(key=Jonsson1998, ISI_record=s2a( &
410 : "AU JONSSON, H", &
411 : " MILLS, G", &
412 : " JACOBSEN, K W", &
413 : "TI Nudged elastic band method for finding minimum energy paths ", &
414 : " of transitions", &
415 : "SO Classical and Quantum Dynamics in Condensed Phase Simulations", &
416 : "PY 1998", &
417 : "BP 385", &
418 : "EP 404", &
419 : "ER"), &
420 8392 : DOI="")
421 :
422 : CALL add_reference(key=Elber1987, ISI_record=s2a( &
423 : "AU ELBER, R", &
424 : " KARPLUS, M", &
425 : "TI A METHOD FOR DETERMINING REACTION PATHS IN LARGE MOLECULES -", &
426 : " APPLICATION TO MYOGLOBIN", &
427 : "SO CHEMICAL PHYSICS LETTERS", &
428 : "SN 0009-2614", &
429 : "PD SEP 4", &
430 : "PY 1987", &
431 : "VL 139", &
432 : "IS 5", &
433 : "BP 375", &
434 : "EP 380", &
435 : "UT ISI:A1987K321300001", &
436 : "ER"), &
437 8392 : DOI="10.1016/0009-2614(87)80576-6")
438 :
439 : CALL add_reference(key=Weber2008, ISI_record=s2a( &
440 : "AU Weber, V", &
441 : " VandeVondele, J", &
442 : " Hutter, J", &
443 : " Niklasson, AMN", &
444 : "AF Weber, Valery", &
445 : " VandeVondele, Joost", &
446 : " Hutter, Juerg", &
447 : " Niklasson, Anders M. N.", &
448 : "TI Direct energy functional minimization under orthogonality constraints", &
449 : "SO JOURNAL OF CHEMICAL PHYSICS", &
450 : "SN 0021-9606", &
451 : "PD FEB 28", &
452 : "PY 2008", &
453 : "VL 128", &
454 : "IS 8", &
455 : "AR 084113", &
456 : "DI ARTN 084113", &
457 : "UT ISI:000254047200013", &
458 : "ER"), &
459 8392 : DOI="10.1063/1.2841077")
460 :
461 : CALL add_reference(key=Stewart2007, ISI_record=s2a( &
462 : "AU Stewart, JJP", &
463 : "AF Stewart, James J. P.", &
464 : "TI Optimization of parameters for semiempirical methods V: Modification of", &
465 : " NDDO approximations and application to 70 elements", &
466 : "SO JOURNAL OF MOLECULAR MODELING", &
467 : "SN 1610-2940", &
468 : "PD DEC", &
469 : "PY 2007", &
470 : "VL 13", &
471 : "IS 12", &
472 : "BP 1173", &
473 : "EP 1213", &
474 : "UT ISI:000250308000001", &
475 : "ER"), &
476 8392 : DOI="10.1007/s00894-007-0233-4")
477 :
478 : CALL add_reference(key=Repasky2002, ISI_record=s2a( &
479 : "AU Repasky, MP", &
480 : " Chandrasekhar, J", &
481 : " Jorgensen, WL", &
482 : "TI PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods", &
483 : "SO JOURNAL OF COMPUTATIONAL CHEMISTRY", &
484 : "SN 0192-8651", &
485 : "PD DEC", &
486 : "PY 2002", &
487 : "VL 23", &
488 : "IS 16", &
489 : "BP 1601", &
490 : "EP 1622", &
491 : "UT ISI:000179022700011", &
492 : "ER"), &
493 8392 : DOI="10.1002/jcc.10162")
494 :
495 : CALL add_reference(key=Thiel1992, ISI_record=s2a( &
496 : "AU THIEL, W", &
497 : " VOITYUK, AA", &
498 : "TI EXTENSION OF THE MNDO FORMALISM TO D-ORBITALS - INTEGRAL APPROXIMATIONS", &
499 : " AND PRELIMINARY NUMERICAL RESULTS", &
500 : "SO THEORETICA CHIMICA ACTA", &
501 : "SN 0040-5744", &
502 : "PD FEB", &
503 : "PY 1992", &
504 : "VL 81", &
505 : "IS 6", &
506 : "BP 391", &
507 : "EP 404", &
508 : "UT ISI:A1992HF04700004", &
509 : "ER"), &
510 8392 : DOI="10.1007/BF01134863")
511 :
512 : CALL add_reference(key=Stewart1989, ISI_record=s2a( &
513 : "AU STEWART, JJP", &
514 : "TI OPTIMIZATION OF PARAMETERS FOR SEMIEMPIRICAL METHODS .1. METHOD", &
515 : "SO JOURNAL OF COMPUTATIONAL CHEMISTRY", &
516 : "SN 0192-8651", &
517 : "PD MAR", &
518 : "PY 1989", &
519 : "VL 10", &
520 : "IS 2", &
521 : "BP 209", &
522 : "EP 220", &
523 : "UT ISI:A1989T690100007", &
524 : "ER"), &
525 8392 : DOI="10.1002/jcc.540100208")
526 :
527 : CALL add_reference(key=Rocha2006, ISI_record=s2a( &
528 : "AU Rocha, GB", &
529 : " Freire, RO", &
530 : " Simas, AM", &
531 : " Stewart, JJP", &
532 : "TI RMI: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I", &
533 : "SO JOURNAL OF COMPUTATIONAL CHEMISTRY", &
534 : "SN 0192-8651", &
535 : "PD JUL 30", &
536 : "PY 2006", &
537 : "VL 27", &
538 : "IS 10", &
539 : "BP 1101", &
540 : "EP 1111", &
541 : "UT ISI:000238158900007", &
542 : "ER"), &
543 8392 : DOI="10.1002/jcc.20425")
544 :
545 : CALL add_reference(key=Dewar1985, ISI_record=s2a( &
546 : "AU DEWAR, MJS", &
547 : " ZOEBISCH, EG", &
548 : " HEALY, EF", &
549 : " STEWART, JJP", &
550 : "TI THE DEVELOPMENT AND USE OF QUANTUM-MECHANICAL MOLECULAR-MODELS .76. AM1", &
551 : " - A NEW GENERAL-PURPOSE QUANTUM-MECHANICAL MOLECULAR-MODEL", &
552 : "SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY", &
553 : "SN 0002-7863", &
554 : "PY 1985", &
555 : "VL 107", &
556 : "IS 13", &
557 : "BP 3902", &
558 : "EP 3909", &
559 : "UT ISI:A1985ALC3500024", &
560 : "ER"), &
561 8392 : DOI="10.1021/ja00299a024")
562 :
563 : CALL add_reference(key=Dewar1977, ISI_record=s2a( &
564 : "AU DEWAR, MJS", &
565 : " THIEL, W", &
566 : "TI GROUND-STATES OF MOLECULES .38. MNDO METHOD - APPROXIMATIONS AND", &
567 : " PARAMETERS", &
568 : "SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY", &
569 : "SN 0002-7863", &
570 : "PY 1977", &
571 : "VL 99", &
572 : "IS 15", &
573 : "BP 4899", &
574 : "EP 4907", &
575 : "UT ISI:A1977DN51700004", &
576 : "ER"), &
577 8392 : DOI="10.1021/ja00457a004")
578 :
579 : CALL add_reference(key=Henkelman1999, ISI_record=s2a( &
580 : "PT J", &
581 : "AU Henkelman, G", &
582 : " Jonsson, H", &
583 : "TI A dimer method for finding saddle points on high dimensional potential", &
584 : " surfaces using only first derivatives", &
585 : "SO JOURNAL OF CHEMICAL PHYSICS", &
586 : "SN 0021-9606", &
587 : "PD OCT 15", &
588 : "PY 1999", &
589 : "VL 111", &
590 : "IS 15", &
591 : "BP 7010", &
592 : "EP 7022", &
593 : "UT ISI:000083051600040", &
594 : "ER"), &
595 8392 : DOI="10.1063/1.480097")
596 :
597 : CALL add_reference(key=Henkelman2014, ISI_record=s2a( &
598 : "PT J", &
599 : "AU Xiao, P, Wu, Q, Henkelman, G", &
600 : "TI Basin constrained k-dimer method for saddle point finding", &
601 : "SO JOURNAL OF CHEMICAL PHYSICS", &
602 : "SN 0021-9606", &
603 : "PD OCT 15", &
604 : "PY 2014", &
605 : "VL 141", &
606 : "IS 16", &
607 : "AR 164111", &
608 : "ER"), &
609 8392 : DOI="10.1063/1.4898664")
610 :
611 : CALL add_reference(key=Aguado2003, ISI_record=s2a( &
612 : "PT J", &
613 : "AU Aguado, A", &
614 : " Madden, PA", &
615 : "TI Ewald summation of electrostatic multipole interactions up to the", &
616 : " quadrupolar level", &
617 : "SO JOURNAL OF CHEMICAL PHYSICS", &
618 : "SN 0021-9606", &
619 : "PD OCT 8", &
620 : "PY 2003", &
621 : "VL 119", &
622 : "IS 14", &
623 : "BP 7471", &
624 : "EP 7483", &
625 : "UT ISI:000185575700055", &
626 : "ER"), &
627 8392 : DOI="10.1063/1.1605941")
628 :
629 : CALL add_reference(key=Yamada2000, ISI_record=s2a( &
630 : "PT J", &
631 : "AU Yamada, K", &
632 : " Kurosaki, K", &
633 : " Uno, M", &
634 : " Yamanaka, S", &
635 : "TI Evaluation of thermal properties of uranium dioxide by molecular", &
636 : " dynamics", &
637 : "SO JOURNAL OF ALLOYS AND COMPOUNDS", &
638 : "SN 0925-8388", &
639 : "PD JUL 14", &
640 : "PY 2000", &
641 : "VL 307", &
642 : "BP 10", &
643 : "EP 16", &
644 : "UT ISI:000088590900003", &
645 : "ER"), &
646 8392 : DOI="10.1016/S0925-8388(00)00806-9")
647 :
648 : CALL add_reference(key=Tosi1964a, ISI_record=s2a( &
649 : "PT J", &
650 : "AU FUMI, FG", &
651 : " TOSI, MP", &
652 : "TI IONIC SIZES + BORN REPULSIVE PARAMETERS IN NACL-TYPE ALKALI HALIDES .I.", &
653 : " HUGGINS-MAYER + PAULING FORMS", &
654 : "SO JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS", &
655 : "SN 0022-3697", &
656 : "PY 1964", &
657 : "VL 25", &
658 : "IS 1", &
659 : "BP 31", &
660 : "EP 43", &
661 : "UT ISI:A19646597B00004", &
662 : "ER"), &
663 8392 : DOI="10.1016/0022-3697(64)90159-3")
664 :
665 : CALL add_reference(key=Tosi1964b, ISI_record=s2a( &
666 : "PT J", &
667 : "AU TOSI, MP", &
668 : " FUMI, FG", &
669 : "TI IONIC SIZES + BORN REPULSIVE PARAMETERS IN NACL-TYPE ALKALI HALIDES .2.", &
670 : " GENERALIZED", &
671 : "SO JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS", &
672 : "SN 0022-3697", &
673 : "PY 1964", &
674 : "VL 25", &
675 : "IS 1", &
676 : "BP 45", &
677 : "EP 52", &
678 : "UT ISI:A19646597B00017", &
679 : "ER"), &
680 8392 : DOI="10.1016/0022-3697(64)90160-X")
681 :
682 : CALL add_reference(key=Tersoff1988, ISI_record=s2a( &
683 : "PT J", &
684 : "AU TERSOFF, J", &
685 : "TI EMPIRICAL INTERATOMIC POTENTIAL FOR SILICON WITH IMPROVED ELASTIC", &
686 : " PROPERTIES", &
687 : "SO PHYSICAL REVIEW B", &
688 : "SN 0163-1829", &
689 : "PD NOV 15", &
690 : "PY 1988", &
691 : "VL 38", &
692 : "IS 14", &
693 : "BP 9902", &
694 : "EP 9905", &
695 : "UT ISI:A1988Q924400066", &
696 : "ER"), &
697 8392 : DOI="10.1103/PhysRevB.38.9902")
698 :
699 : CALL add_reference(key=Siepmann1995, ISI_record=s2a( &
700 : "PT J", &
701 : "AU SIEPMANN, JI", &
702 : " SPRIK, M ", &
703 : "TI INFLUENCE OF SURFACE TOPOLOGY AND ELECTROSTATIC POTENTIAL ON", &
704 : " WATER/ELECTRODE SYSTEMS", &
705 : "SO JOURNAL OF CHEMICAL PHYSICS", &
706 : "SN 0021-9606", &
707 : "PD JAN 1", &
708 : "PY 1995", &
709 : "VL 102", &
710 : "IS 1", &
711 : "BP 511", &
712 : "EP 524", &
713 : "UT ISI:A1995PZ71400055", &
714 : "ER"), &
715 8392 : DOI="10.1063/1.469429")
716 :
717 : CALL add_reference(key=Bussi2007, ISI_record=s2a( &
718 : "PT J", &
719 : "AU Bussi, G", &
720 : " Donadio, D", &
721 : " Parrinello, M", &
722 : "AF Bussi, Giovanni", &
723 : " Donadio, Davide", &
724 : " Parrinello, Michele", &
725 : "TI Canonical sampling through velocity rescaling", &
726 : "SO JOURNAL OF CHEMICAL PHYSICS", &
727 : "SN 0021-9606", &
728 : "PD JAN 7", &
729 : "PY 2007", &
730 : "VL 126", &
731 : "IS 1", &
732 : "AR 014101", &
733 : "DI ARTN 014101", &
734 : "UT ISI:000243380000005", &
735 : "ER"), &
736 8392 : DOI="10.1063/1.2408420")
737 :
738 : CALL add_reference(key=Nose1984a, ISI_record=s2a( &
739 : "PT J", &
740 : "AU NOSE, S", &
741 : "TI A UNIFIED FORMULATION OF THE CONSTANT TEMPERATURE MOLECULAR-DYNAMICS", &
742 : " METHODS", &
743 : "SO JOURNAL OF CHEMICAL PHYSICS", &
744 : "SN 0021-9606", &
745 : "PY 1984", &
746 : "VL 81", &
747 : "IS 1", &
748 : "BP 511", &
749 : "EP 519", &
750 : "UT ISI:A1984TA66100062", &
751 : "ER"), &
752 8392 : DOI="10.1063/1.447334")
753 :
754 : CALL add_reference(key=Nose1984b, ISI_record=s2a( &
755 : "PT J", &
756 : "AU NOSE, S", &
757 : "TI A MOLECULAR-DYNAMICS METHOD FOR SIMULATIONS IN THE CANONICAL ENSEMBLE", &
758 : "SO MOLECULAR PHYSICS", &
759 : "LA English", &
760 : "DT Article", &
761 : "NR 17", &
762 : "TC 1593", &
763 : "PU TAYLOR & FRANCIS LTD", &
764 : "PI LONDON", &
765 : "PA ONE GUNDPOWDER SQUARE, LONDON, ENGLAND EC4A 3DE", &
766 : "SN 0026-8976", &
767 : "J9 MOL PHYS", &
768 : "JI Mol. Phys.", &
769 : "PY 1984", &
770 : "VL 52", &
771 : "IS 2", &
772 : "BP 255", &
773 : "EP 268", &
774 : "PG 14", &
775 : "SC Physics, Atomic, Molecular & Chemical", &
776 : "GA SV647", &
777 : "UT ISI:A1984SV64700001", &
778 : "ER"), &
779 8392 : DOI="10.1080/00268978400101201")
780 :
781 : CALL add_reference(key=VandeVondele2005a, ISI_record=s2a( &
782 : "PT J", &
783 : "AU VandeVondele, J", &
784 : " Krack, M", &
785 : " Mohamed, F", &
786 : " Parrinello, M", &
787 : " Chassaing, T", &
788 : " Hutter, J", &
789 : "TI QUICKSTEP: Fast and accurate density functional calculations using a", &
790 : " mixed Gaussian and plane waves approach", &
791 : "SO COMPUTER PHYSICS COMMUNICATIONS", &
792 : "SN 0010-4655", &
793 : "PD APR 15", &
794 : "PY 2005", &
795 : "VL 167", &
796 : "IS 2", &
797 : "BP 103", &
798 : "EP 128", &
799 : "UT ISI:000228421500005", &
800 : "ER"), &
801 8392 : DOI="10.1016/j.cpc.2004.12.014")
802 :
803 : CALL add_reference(key=VandeVondele2003, ISI_record=s2a( &
804 : "PT J", &
805 : "AU VandeVondele, J", &
806 : " Hutter, J", &
807 : "TI An efficient orbital transformation method for electronic structure", &
808 : " calculations", &
809 : "SO JOURNAL OF CHEMICAL PHYSICS", &
810 : "SN 0021-9606", &
811 : "PD MAR 8", &
812 : "PY 2003", &
813 : "VL 118", &
814 : "IS 10", &
815 : "BP 4365", &
816 : "EP 4369", &
817 : "UT ISI:000181065800006", &
818 : "ER"), &
819 8392 : DOI="10.1063/1.1543154")
820 :
821 : CALL add_reference(key=Laino2005, ISI_record=s2a( &
822 : "PT J", &
823 : "AU Laino, T", &
824 : " Mohamed, F", &
825 : " Laio, A", &
826 : " Parrinello, M", &
827 : "TI An efficient real space multigrid QM/MM electrostatic coupling", &
828 : "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
829 : "SN 1549-9618", &
830 : "PD NOV-DEC", &
831 : "PY 2005", &
832 : "VL 1", &
833 : "IS 6", &
834 : "BP 1176", &
835 : "EP 1184", &
836 : "UT ISI:000233260300012", &
837 : "ER"), &
838 8392 : DOI="10.1021/ct050123f")
839 :
840 : CALL add_reference(key=Laino2006, ISI_record=s2a( &
841 : "PT J", &
842 : "AU Laino, T", &
843 : " Mohamed, F", &
844 : " Laio, A", &
845 : " Parrinello, M", &
846 : "AF Laino, Teodoro", &
847 : " Mohamed, Fawzi", &
848 : " Laio, Alessandro", &
849 : " Parrinello, Michele", &
850 : "TI An efficient linear-scaling electrostatic coupling for treating", &
851 : " periodic boundary conditions in QM/MM simulations", &
852 : "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
853 : "SN 1549-9618", &
854 : "PD SEP 12", &
855 : "PY 2006", &
856 : "VL 2", &
857 : "IS 5", &
858 : "BP 1370", &
859 : "EP 1378", &
860 : "UT ISI:000240437000015", &
861 : "ER"), &
862 8392 : DOI="10.1021/ct6001169")
863 :
864 : CALL add_reference(key=Goedecker1996, ISI_record=s2a( &
865 : "PT J", &
866 : "AU Goedecker, S", &
867 : " Teter, M", &
868 : " Hutter, J", &
869 : "TI Separable dual-space Gaussian pseudopotentials", &
870 : "SO PHYSICAL REVIEW B", &
871 : "SN 1098-0121", &
872 : "PD JUL 15", &
873 : "PY 1996", &
874 : "VL 54", &
875 : "IS 3", &
876 : "BP 1703", &
877 : "EP 1710", &
878 : "UT ISI:A1996UZ86100053", &
879 : "ER"), &
880 8392 : DOI="10.1103/PhysRevB.54.1703")
881 :
882 : CALL add_reference(key=Hartwigsen1998, ISI_record=s2a( &
883 : "PT J", &
884 : "AU Hartwigsen, C", &
885 : " Goedecker, S", &
886 : " Hutter, J", &
887 : "TI Relativistic separable dual-space Gaussian pseudopotentials from H to Rn", &
888 : "SO PHYSICAL REVIEW B", &
889 : "SN 0163-1829", &
890 : "PD AUG 15", &
891 : "PY 1998", &
892 : "VL 58", &
893 : "IS 7", &
894 : "BP 3641", &
895 : "EP 3662", &
896 : "UT ISI:000075616800043", &
897 : "ER"), &
898 8392 : DOI="10.1103/PhysRevB.58.3641")
899 :
900 : CALL add_reference(key=Krack2005, ISI_record=s2a( &
901 : "PT J", &
902 : "AU Krack, M", &
903 : "TI Pseudopotentials for H to Kr optimized for gradient-corrected", &
904 : " exchange-correlation functionals", &
905 : "SO THEORETICAL CHEMISTRY ACCOUNTS", &
906 : "SN 1432-881X", &
907 : "PD SEP", &
908 : "PY 2005", &
909 : "VL 114", &
910 : "IS 1-3", &
911 : "BP 145", &
912 : "EP 152", &
913 : "UT ISI:000232053800020", &
914 : "ER"), &
915 8392 : DOI="10.1007/s00214-005-0655-y")
916 :
917 : CALL add_reference(key=Lippert1997, ISI_record=s2a( &
918 : "PT J", &
919 : "AU Lippert, G", &
920 : " Hutter, J", &
921 : " Parrinello, M", &
922 : "TI A hybrid Gaussian and plane wave density functional scheme", &
923 : "SO MOLECULAR PHYSICS", &
924 : "SN 0026-8976", &
925 : "PD OCT 20", &
926 : "PY 1997", &
927 : "VL 92", &
928 : "IS 3", &
929 : "BP 477", &
930 : "EP 487", &
931 : "UT ISI:A1997YC60700017", &
932 : "ER"), &
933 8392 : DOI="10.1080/002689797170220")
934 :
935 : CALL add_reference(key=Lippert1999, ISI_record=s2a( &
936 : "PT J", &
937 : "AU Lippert, G", &
938 : " Hutter, J", &
939 : " Parrinello, M", &
940 : "TI The Gaussian and augmented-plane-wave density functional method for ab", &
941 : " initio molecular dynamics simulations", &
942 : "SO THEORETICAL CHEMISTRY ACCOUNTS", &
943 : "SN 1432-881X", &
944 : "PD DEC", &
945 : "PY 1999", &
946 : "VL 103", &
947 : "IS 2", &
948 : "BP 124", &
949 : "EP 140", &
950 : "UT ISI:000084308100005", &
951 : "ER"), &
952 8392 : DOI="10.1007/s002140050523")
953 :
954 : CALL add_reference(key=Krack2002, ISI_record=s2a( &
955 : "PT J", &
956 : "AU Krack, M", &
957 : " Gambirasio, A", &
958 : " Parrinello, M", &
959 : "TI Ab initio x-ray scattering of liquid water", &
960 : "SO JOURNAL OF CHEMICAL PHYSICS", &
961 : "SN 0021-9606", &
962 : "PD NOV 22", &
963 : "PY 2002", &
964 : "VL 117", &
965 : "IS 20", &
966 : "BP 9409", &
967 : "EP 9412", &
968 : "UT ISI:000179042300036", &
969 : "ER"), &
970 8392 : DOI="10.1063/1.1517040")
971 :
972 : CALL add_reference(key=Krack2000, ISI_record=s2a( &
973 : "PT J", &
974 : "AU Krack, M", &
975 : " Parrinello, M", &
976 : "TI All-electron ab-initio molecular dynamics", &
977 : "SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS", &
978 : "SN 1463-9076", &
979 : "PY 2000", &
980 : "VL 2", &
981 : "IS 10", &
982 : "BP 2105", &
983 : "EP 2112", &
984 : "UT ISI:000086928000007", &
985 : "ER"), &
986 8392 : DOI="10.1039/b001167n")
987 :
988 : CALL add_reference(key=Iannuzzi2007, ISI_record=s2a( &
989 : "PT J", &
990 : "AU Iannuzzi, M", &
991 : " Hutter, J", &
992 : "AF Iannuzzi, Marcella", &
993 : " Hutter, Juerg", &
994 : "TI Inner-shell spectroscopy by the Gaussian and augmented plane wave method", &
995 : "SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS", &
996 : "SN 1463-9076", &
997 : "PY 2007", &
998 : "VL 9", &
999 : "IS 13", &
1000 : "BP 1599", &
1001 : "EP 1610", &
1002 : "UT ISI:000245633400008", &
1003 : "ER"), &
1004 8392 : DOI="10.1039/b615522g")
1005 :
1006 : CALL add_reference(key=Iannuzzi2006, ISI_record=s2a( &
1007 : "PT J", &
1008 : "AU Iannuzzi, M", &
1009 : " Kirchner, B", &
1010 : " Hutter, J", &
1011 : "TI Density functional embedding for molecular systems", &
1012 : "SO CHEMICAL PHYSICS LETTERS", &
1013 : "SN 0009-2614", &
1014 : "PD APR 3", &
1015 : "PY 2006", &
1016 : "VL 421", &
1017 : "IS 1-3", &
1018 : "BP 16", &
1019 : "EP 20", &
1020 : "UT ISI:000236662600004", &
1021 : "ER"), &
1022 8392 : DOI="10.1016/j.cplett.2005.08.155")
1023 :
1024 : CALL add_reference(key=Iannuzzi2005, ISI_record=s2a( &
1025 : "PT J", &
1026 : "AU Iannuzzi, M", &
1027 : " Chassaing, T", &
1028 : " Wallman, T", &
1029 : " Hutter, J", &
1030 : "TI Ground and excited state density functional calculations with the", &
1031 : " Gaussian and augmented-plane-wave method", &
1032 : "SO CHIMIA", &
1033 : "SN 0009-4293", &
1034 : "PY 2005", &
1035 : "VL 59", &
1036 : "IS 7-8", &
1037 : "BP 499", &
1038 : "EP 503", &
1039 : "UT ISI:000231615300005", &
1040 : "ER"), &
1041 8392 : DOI="10.2533/000942905777676164")
1042 :
1043 : CALL add_reference(key=Toukmaji1996, ISI_record=s2a( &
1044 : "PT J", &
1045 : "AU Toukmaji, AY", &
1046 : " Board, JA", &
1047 : "TI Ewald summation techniques in perspective: A survey", &
1048 : "SO COMPUTER PHYSICS COMMUNICATIONS", &
1049 : "SN 0010-4655", &
1050 : "PD JUN", &
1051 : "PY 1996", &
1052 : "VL 95", &
1053 : "IS 2-3", &
1054 : "BP 73", &
1055 : "EP 92", &
1056 : "UT ISI:A1996UQ97300001", &
1057 : "ER"), &
1058 8392 : DOI="10.1016/0010-4655(96)00016-1")
1059 :
1060 : CALL add_reference(key=Martyna1999, ISI_record=s2a( &
1061 : "PT J", &
1062 : "AU Martyna, GJ", &
1063 : " Tuckerman, ME", &
1064 : "TI A reciprocal space based method for treating long range interactions in", &
1065 : " ab initio and force-field-based calculations in clusters", &
1066 : "SO JOURNAL OF CHEMICAL PHYSICS", &
1067 : "SN 0021-9606", &
1068 : "PD FEB 8", &
1069 : "PY 1999", &
1070 : "VL 110", &
1071 : "IS 6", &
1072 : "BP 2810", &
1073 : "EP 2821", &
1074 : "UT ISI:000078379800010", &
1075 : "ER"), &
1076 8392 : DOI="10.1063/1.477923")
1077 :
1078 : CALL add_reference(key=VandeVondele2005b, ISI_record=s2a( &
1079 : "PT J", &
1080 : "AU VandeVondele, J", &
1081 : " Sprik, M", &
1082 : "TI A molecular dynamics study of the hydroxyl radical in solution applying", &
1083 : " self-interaction-corrected density functional methods", &
1084 : "SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS", &
1085 : "SN 1463-9076", &
1086 : "PY 2005", &
1087 : "VL 7", &
1088 : "IS 7", &
1089 : "BP 1363", &
1090 : "EP 1367", &
1091 : "UT ISI:000227707200005", &
1092 : "ER"), &
1093 8392 : DOI="10.1039/b501603g")
1094 :
1095 : CALL add_reference(key=Perdew1981, ISI_record=s2a( &
1096 : "PT J", &
1097 : "AU PERDEW, JP", &
1098 : " ZUNGER, A", &
1099 : "TI SELF-INTERACTION CORRECTION TO DENSITY-FUNCTIONAL APPROXIMATIONS FOR", &
1100 : " MANY-ELECTRON SYSTEMS", &
1101 : "SO PHYSICAL REVIEW B", &
1102 : "SN 0163-1829", &
1103 : "PY 1981", &
1104 : "VL 23", &
1105 : "IS 10", &
1106 : "BP 5048", &
1107 : "EP 5079", &
1108 : "UT ISI:A1981LR24700023", &
1109 : "ER"), &
1110 8392 : DOI="10.1103/PhysRevB.23.5048")
1111 :
1112 : CALL add_reference(key=Avezac2005, ISI_record=s2a( &
1113 : "PT J", &
1114 : 'AU d''Avezac, M', &
1115 : " Calandra, M", &
1116 : " Mauri, F", &
1117 : "TI Density functional theory description of hole-trapping in SiO2: A", &
1118 : " self-interaction-corrected approach", &
1119 : "SO PHYSICAL REVIEW B", &
1120 : "SN 1098-0121", &
1121 : "PD MAY", &
1122 : "PY 2005", &
1123 : "VL 71", &
1124 : "IS 20", &
1125 : "AR 205210", &
1126 : "DI ARTN 205210", &
1127 : "UT ISI:000230244300043", &
1128 : "ER"), &
1129 8392 : DOI="10.1103/PhysRevB.71.205210")
1130 :
1131 : CALL add_reference(key=Zhechkov2005, ISI_record=s2a( &
1132 : "PT J", &
1133 : "AU Zhechkov, L", &
1134 : " Heine, T", &
1135 : " Patchkovskii, S", &
1136 : " Seifert, G", &
1137 : " Duarte, HA", &
1138 : "TI An efficient a Posteriori treatment for dispersion interaction in", &
1139 : " density-functional-based tight binding", &
1140 : "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
1141 : "SN 1549-9618", &
1142 : "PD SEP-OCT", &
1143 : "PY 2005", &
1144 : "VL 1", &
1145 : "IS 5", &
1146 : "BP 841", &
1147 : "EP 847", &
1148 : "UT ISI:000231871500009", &
1149 : "ER"), &
1150 8392 : DOI="10.1021/ct050065y")
1151 :
1152 : CALL add_reference(key=Elstner1998, ISI_record=s2a( &
1153 : "PT J", &
1154 : "AU Elstner, M", &
1155 : " Porezag, D", &
1156 : " Jungnickel, G", &
1157 : " Elsner, J", &
1158 : " Haugk, M", &
1159 : " Frauenheim, T", &
1160 : " Suhai, S", &
1161 : " Seifert, G", &
1162 : "TI Self-consistent-charge density-functional tight-binding method for", &
1163 : " simulations of complex materials properties", &
1164 : "SO PHYSICAL REVIEW B", &
1165 : "SN 1098-0121", &
1166 : "PD SEP 15", &
1167 : "PY 1998", &
1168 : "VL 58", &
1169 : "IS 11", &
1170 : "BP 7260", &
1171 : "EP 7268", &
1172 : "UT ISI:000076058800081", &
1173 : "ER"), &
1174 8392 : DOI="10.1103/PhysRevB.58.7260")
1175 :
1176 : CALL add_reference(key=Seifert1996, ISI_record=s2a( &
1177 : "PT J", &
1178 : "AU Seifert, G", &
1179 : " Porezag, D", &
1180 : " Frauenheim, T", &
1181 : "TI Calculations of molecules, clusters, and solids with a simplified", &
1182 : " LCAO-DFT-LDA scheme", &
1183 : "SO INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY", &
1184 : "SN 0020-7608", &
1185 : "PD APR 15", &
1186 : "PY 1996", &
1187 : "VL 58", &
1188 : "IS 2", &
1189 : "BP 185", &
1190 : "EP 192", &
1191 : "UT ISI:A1996UB73600008", &
1192 : "ER"), &
1193 8392 : DOI="10.1002/(SICI)1097-461X(1996)58:2<185::AID-QUA7>3.0.CO;2-U")
1194 :
1195 : CALL add_reference(key=Porezag1995, ISI_record=s2a( &
1196 : "PT J", &
1197 : "AU POREZAG, D", &
1198 : " FRAUENHEIM, T", &
1199 : " KOHLER, T", &
1200 : " SEIFERT, G", &
1201 : " KASCHNER, R", &
1202 : "TI CONSTRUCTION OF TIGHT-BINDING-LIKE POTENTIALS ON THE BASIS OF", &
1203 : " DENSITY-FUNCTIONAL THEORY - APPLICATION TO CARBON", &
1204 : "SO PHYSICAL REVIEW B", &
1205 : "SN 0163-1829", &
1206 : "PD MAY 15", &
1207 : "PY 1995", &
1208 : "VL 51", &
1209 : "IS 19", &
1210 : "BP 12947", &
1211 : "EP 12957", &
1212 : "UT ISI:A1995QZ16500002", &
1213 : "ER"), &
1214 8392 : DOI="10.1103/PhysRevB.51.12947")
1215 :
1216 : CALL add_reference(key=Frigo2005, ISI_record=s2a( &
1217 : "PT J", &
1218 : "AU Frigo, M", &
1219 : " Johnson, SG", &
1220 : "TI The design and implementation of FFTW3", &
1221 : "SO PROCEEDINGS OF THE IEEE", &
1222 : "SN 0018-9219", &
1223 : "PD FEB", &
1224 : "PY 2005", &
1225 : "VL 93", &
1226 : "IS 2", &
1227 : "BP 216", &
1228 : "EP 231", &
1229 : "UT ISI:000226542300002", &
1230 : "ER"), &
1231 8392 : DOI="10.1109/JPROC.2004.840301")
1232 :
1233 : CALL add_reference(key=Genovese2006, ISI_record=s2a( &
1234 : "PT J", &
1235 : "AU Genovese, L", &
1236 : " Deutsch, T", &
1237 : " Neelov, A", &
1238 : " Goedecker, S", &
1239 : " Beylkin, G", &
1240 : "AF Genovese, Luigi", &
1241 : " Deutsch, Thierry", &
1242 : " Neelov, Alexey", &
1243 : " Goedecker, Stefan", &
1244 : " Beylkin, Gregory", &
1245 : "TI Efficient solution of Poisson's equation with free boundary conditions", &
1246 : "SO JOURNAL OF CHEMICAL PHYSICS", &
1247 : "SN 0021-9606", &
1248 : "PD AUG 21", &
1249 : "PY 2006", &
1250 : "VL 125", &
1251 : "IS 7", &
1252 : "AR 074105", &
1253 : "DI ARTN 074105", &
1254 : "UT ISI:000239914800005", &
1255 : "ER"), &
1256 8392 : DOI="10.1063/1.2335442")
1257 :
1258 : CALL add_reference(key=Genovese2007, ISI_record=s2a( &
1259 : "PT J", &
1260 : "AU Genovese, L", &
1261 : " Deutsch, T", &
1262 : " Goedecker, S", &
1263 : "AF Genovese, Luigi", &
1264 : " Deutsch, Thierry", &
1265 : " Goedecker, Stefan", &
1266 : "TI Efficient and accurate three-dimensional Poisson solver for surface", &
1267 : " problems", &
1268 : "SO JOURNAL OF CHEMICAL PHYSICS", &
1269 : "SN 0021-9606", &
1270 : "PD AUG 7", &
1271 : "PY 2007", &
1272 : "VL 127", &
1273 : "IS 5", &
1274 : "AR 054704", &
1275 : "DI ARTN 054704", &
1276 : "UT ISI:000248594200029", &
1277 : "ER"), &
1278 8392 : DOI="10.1063/1.2754685")
1279 :
1280 : CALL add_reference(key=Minary2003, ISI_record=s2a( &
1281 : "PT J", &
1282 : "AU Minary, P", &
1283 : " Martyna, GJ", &
1284 : " Tuckerman, ME", &
1285 : "TI Algorithms and novel applications based on the isokinetic ensemble. I.", &
1286 : " Biophysical and path integral molecular dynamics", &
1287 : "SO JOURNAL OF CHEMICAL PHYSICS", &
1288 : "SN 0021-9606", &
1289 : "PD FEB 8", &
1290 : "PY 2003", &
1291 : "VL 118", &
1292 : "IS 6", &
1293 : "BP 2510", &
1294 : "EP 2526", &
1295 : "UT ISI:000180564800009", &
1296 : "ER"), &
1297 8392 : DOI="10.1063/1.1534582")
1298 :
1299 : CALL add_reference(key=Evans1983, ISI_record=s2a( &
1300 : "PT J", &
1301 : "AU EVANS, DJ", &
1302 : " HOOVER, WG", &
1303 : " FAILOR, BH", &
1304 : " MORAN, B", &
1305 : " LADD, AJC", &
1306 : "TI NON-EQUILIBRIUM MOLECULAR-DYNAMICS VIA GAUSS PRINCIPLE OF LEAST", &
1307 : " CONSTRAINT", &
1308 : "SO PHYSICAL REVIEW A", &
1309 : "SN 1050-2947", &
1310 : "PY 1983", &
1311 : "VL 28", &
1312 : "IS 2", &
1313 : "BP 1016", &
1314 : "EP 1021", &
1315 : "UT ISI:A1983RB52800057", &
1316 : "ER"), &
1317 8392 : DOI="10.1103/PhysRevA.28.1016")
1318 :
1319 : CALL add_reference(key=Byrd1995, ISI_record=s2a( &
1320 : "PT J", &
1321 : "TI A LIMITED MEMORY ALGORITHM FOR BOUND CONSTRAINED OPTIMIZATION", &
1322 : "AU BYRD, RH", &
1323 : " LU, PH", &
1324 : " NOCEDAL, J", &
1325 : " ZHU, CY", &
1326 : "SO SIAM JOURNAL ON SCIENTIFIC COMPUTING", &
1327 : "VL 16", &
1328 : "IS 5", &
1329 : "BP 1190", &
1330 : "EP 1208", &
1331 : "PY 1995", &
1332 : "TC 214", &
1333 : "UT WOS:A1995RR54100011", &
1334 : "ER"), &
1335 8392 : DOI="10.1137/0916069")
1336 :
1337 : CALL add_reference(key=VandeVondele2007, ISI_record=s2a( &
1338 : "PT J", &
1339 : "AU VandeVondele, J", &
1340 : " Hutter, J", &
1341 : "AF VandeVondele, Joost", &
1342 : " Hutter, Juerg", &
1343 : "TI Gaussian basis sets for accurate calculations on molecular systems in", &
1344 : " gas and condensed phases", &
1345 : "SO JOURNAL OF CHEMICAL PHYSICS", &
1346 : "SN 0021-9606", &
1347 : "PD SEP 21", &
1348 : "PY 2007", &
1349 : "VL 127", &
1350 : "IS 11", &
1351 : "AR 114105", &
1352 : "DI ARTN 114105", &
1353 : "UT ISI:000249667400011", &
1354 : "ER"), &
1355 8392 : DOI="10.1063/1.2770708")
1356 :
1357 : CALL add_reference(key=Ortiz1994, ISI_record=s2a( &
1358 : "PT J", &
1359 : "AU ORTIZ, G", &
1360 : " BALLONE, P", &
1361 : "TI CORRELATION-ENERGY, STRUCTURE FACTOR, RADIAL-DISTRIBUTION FUNCTION, AND", &
1362 : " MOMENTUM DISTRIBUTION OF THE SPIN-POLARIZED UNIFORM ELECTRON-GAS", &
1363 : "SO PHYSICAL REVIEW B", &
1364 : "SN 0163-1829", &
1365 : "PD JUL 15", &
1366 : "PY 1994", &
1367 : "VL 50", &
1368 : "IS 3", &
1369 : "BP 1391", &
1370 : "EP 1405", &
1371 : "UT ISI:A1994NZ15300007", &
1372 : "ER"), &
1373 8392 : DOI="10.1103/PhysRevB.50.1391")
1374 :
1375 : CALL add_reference(key=Becke1988, ISI_record=s2a( &
1376 : "PT J", &
1377 : "AU BECKE, AD", &
1378 : "TI DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT", &
1379 : " ASYMPTOTIC-BEHAVIOR", &
1380 : "SO PHYSICAL REVIEW A", &
1381 : "SN 1050-2947", &
1382 : "PD SEP 15", &
1383 : "PY 1988", &
1384 : "VL 38", &
1385 : "IS 6", &
1386 : "BP 3098", &
1387 : "EP 3100", &
1388 : "UT ISI:A1988Q146900044", &
1389 : "ER"), &
1390 8392 : DOI="10.1103/PhysRevA.38.3098")
1391 :
1392 : CALL add_reference(key=Perdew1996, ISI_record=s2a( &
1393 : "PT J", &
1394 : "AU Perdew, JP", &
1395 : " Burke, K", &
1396 : " Ernzerhof, M", &
1397 : "TI Generalized gradient approximation made simple", &
1398 : "SO PHYSICAL REVIEW LETTERS", &
1399 : "SN 0031-9007", &
1400 : "PD OCT 28", &
1401 : "PY 1996", &
1402 : "VL 77", &
1403 : "IS 18", &
1404 : "BP 3865", &
1405 : "EP 3868", &
1406 : "UT ISI:A1996VP22500044", &
1407 : "ER"), &
1408 8392 : DOI="10.1103/PhysRevLett.77.3865")
1409 :
1410 : CALL add_reference(key=Zhang1998, ISI_record=s2a( &
1411 : "PT J", &
1412 : "AU Zhang, YK", &
1413 : " Yang, WT", &
1414 : "TI Comment on Generalized gradient approximation made simple", &
1415 : "SO PHYSICAL REVIEW LETTERS", &
1416 : "SN 0031-9007", &
1417 : "PD JAN 26", &
1418 : "PY 1998", &
1419 : "VL 80", &
1420 : "IS 4", &
1421 : "BP 890", &
1422 : "EP 890", &
1423 : "UT ISI:000071717100066", &
1424 : "ER"), &
1425 8392 : DOI="10.1103/PhysRevLett.80.890")
1426 :
1427 : CALL add_reference(key=Perdew2008, ISI_record=s2a( &
1428 : "PT J", &
1429 : "AU Perdew, JP", &
1430 : " Ruzsinszky, A", &
1431 : " Csonka, GI", &
1432 : " Vydrov, OA", &
1433 : " Scuseria, GE", &
1434 : " Constantin, LA", &
1435 : " Zhou, X", &
1436 : " Burke, K", &
1437 : "TI Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces", &
1438 : "SO PHYSICAL REVIEW LETTERS", &
1439 : "SN ", &
1440 : "PD APR 04", &
1441 : "PY 2008", &
1442 : "VL 100", &
1443 : "IS 13", &
1444 : "BP 136406", &
1445 : "EP 136409", &
1446 : "UT ", &
1447 : "ER"), &
1448 8392 : DOI="10.1103/PhysRevLett.100.136406")
1449 :
1450 : CALL add_reference(key=Lee1988, ISI_record=s2a( &
1451 : "PT J", &
1452 : "AU LEE, CT", &
1453 : " YANG, WT", &
1454 : " PARR, RG", &
1455 : "TI DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A", &
1456 : " FUNCTIONAL OF THE ELECTRON-DENSITY", &
1457 : "SO PHYSICAL REVIEW B", &
1458 : "SN 0163-1829", &
1459 : "PD JAN 15", &
1460 : "PY 1988", &
1461 : "VL 37", &
1462 : "IS 2", &
1463 : "BP 785", &
1464 : "EP 789", &
1465 : "UT ISI:A1988L976200011", &
1466 : "ER"), &
1467 8392 : DOI="10.1103/PhysRevB.37.785")
1468 :
1469 : CALL add_reference(key=Heyd2004, ISI_record=s2a( &
1470 : "PT J", &
1471 : "AU Heyd, J", &
1472 : " Scuseria, GE", &
1473 : "TI Assessment and validation of a screened Coulomb hybrid density", &
1474 : " functional", &
1475 : "SO JOURNAL OF CHEMICAL PHYSICS", &
1476 : "SN 0021-9606", &
1477 : "PD APR 22", &
1478 : "PY 2004", &
1479 : "VL 120", &
1480 : "IS 16", &
1481 : "BP 7274", &
1482 : "EP 7280", &
1483 : "UT ISI:000220676000005", &
1484 : "ER"), &
1485 8392 : DOI="10.1063/1.1668634")
1486 :
1487 : CALL add_reference(key=Heyd2003, ISI_record=s2a( &
1488 : "PT J", &
1489 : "AU Heyd, J", &
1490 : " Scuseria, GE", &
1491 : " Ernzerhof, M", &
1492 : "TI Hybrid functionals based on a screened Coulomb potential", &
1493 : "SO JOURNAL OF CHEMICAL PHYSICS", &
1494 : "SN 0021-9606", &
1495 : "PD MAY 8", &
1496 : "PY 2003", &
1497 : "VL 118", &
1498 : "IS 18", &
1499 : "BP 8207", &
1500 : "EP 8215", &
1501 : "UT ISI:000182454100010", &
1502 : "ER"), &
1503 8392 : DOI="10.1063/1.1564060")
1504 :
1505 : CALL add_reference(key=Heyd2006, ISI_record=s2a( &
1506 : "PT J", &
1507 : "AU Heyd, J", &
1508 : " Scuseria, GE", &
1509 : " Ernzerhof, M", &
1510 : "TI Hybrid functionals based on a screened Coulomb potential (vol 118, pg", &
1511 : " 8207, 2003)", &
1512 : "SO JOURNAL OF CHEMICAL PHYSICS", &
1513 : "SN 0021-9606", &
1514 : "PD JUN 7", &
1515 : "PY 2006", &
1516 : "VL 124", &
1517 : "IS 21", &
1518 : "AR 219906", &
1519 : "DI ARTN 219906", &
1520 : "UT ISI:000238758700058", &
1521 : "ER"), &
1522 8392 : DOI="10.1063/1.2204597")
1523 :
1524 : CALL add_reference(key=Vydrov2006, ISI_record=s2a( &
1525 : "PT J", &
1526 : "AU Vydrov, OA", &
1527 : " Heyd, J", &
1528 : " Krukau, AV", &
1529 : " Scuseria, GE", &
1530 : "AF Vydrov, Oleg A.", &
1531 : " Heyd, Jochen", &
1532 : " Krukau, Aliaksandr V.", &
1533 : " Scuseria, Gustavo E.", &
1534 : "TI Importance of short-range versus long-range Hartree-Fock exchange for", &
1535 : " the performance of hybrid density functionals", &
1536 : "SO JOURNAL OF CHEMICAL PHYSICS", &
1537 : "SN 0021-9606", &
1538 : "PD AUG 21", &
1539 : "PY 2006", &
1540 : "VL 125", &
1541 : "IS 7", &
1542 : "AR 074106", &
1543 : "DI ARTN 074106", &
1544 : "UT ISI:000239914800006", &
1545 : "ER"), &
1546 8392 : DOI="10.1063/1.2244560")
1547 :
1548 : CALL add_reference(key=Vosko1980, ISI_record=s2a( &
1549 : "PT J", &
1550 : "AU VOSKO, SH", &
1551 : " WILK, L", &
1552 : " NUSAIR, M", &
1553 : "TI ACCURATE SPIN-DEPENDENT ELECTRON LIQUID CORRELATION ENERGIES FOR LOCAL", &
1554 : " SPIN-DENSITY CALCULATIONS - A CRITICAL ANALYSIS", &
1555 : "SO CANADIAN JOURNAL OF PHYSICS", &
1556 : "SN 0008-4204", &
1557 : "PY 1980", &
1558 : "VL 58", &
1559 : "IS 8", &
1560 : "BP 1200", &
1561 : "EP 1211", &
1562 : "UT ISI:A1980KE76300015", &
1563 : "ER"), &
1564 8392 : DOI="10.1139/p80-159")
1565 :
1566 : CALL add_reference(key=Essmann1995, ISI_record=s2a( &
1567 : "PT J", &
1568 : "AU ESSMANN, U", &
1569 : " PERERA, L", &
1570 : " BERKOWITZ, ML", &
1571 : " DARDEN, T", &
1572 : " LEE, H", &
1573 : " PEDERSEN, LG", &
1574 : "TI A SMOOTH PARTICLE MESH EWALD METHOD", &
1575 : "SO JOURNAL OF CHEMICAL PHYSICS", &
1576 : "SN 0021-9606", &
1577 : "PD NOV 15", &
1578 : "PY 1995", &
1579 : "VL 103", &
1580 : "IS 19", &
1581 : "BP 8577", &
1582 : "EP 8593", &
1583 : "UT ISI:A1995TE36400026", &
1584 : "ER"), &
1585 8392 : DOI="10.1063/1.470117")
1586 :
1587 : CALL add_reference(key=Ewald1921, ISI_record=s2a( &
1588 : "PT J", &
1589 : "AU Ewald, PP", &
1590 : "TI Die Berechnung optischer und elektrostatischer Gitterpotentiale", &
1591 : "SO ANNALEN DER PHYSIK", &
1592 : "SN 0003-3804", &
1593 : "PD FEB", &
1594 : "PY 1921", &
1595 : "VL 369", &
1596 : "IS 3", &
1597 : "BP 253", &
1598 : "EP 287", &
1599 : "UT ISI:000201909400003", &
1600 : "ER"), &
1601 8392 : DOI="10.1002/andp.19213690304")
1602 :
1603 : CALL add_reference(key=Darden1993, ISI_record=s2a( &
1604 : "PT J", &
1605 : "AU DARDEN, T", &
1606 : " YORK, D", &
1607 : " PEDERSEN, L", &
1608 : "TI PARTICLE MESH EWALD - AN N.LOG(N) METHOD FOR EWALD SUMS IN LARGE SYSTEMS", &
1609 : "SO JOURNAL OF CHEMICAL PHYSICS", &
1610 : "SN 0021-9606", &
1611 : "PD JUN 15", &
1612 : "PY 1993", &
1613 : "VL 98", &
1614 : "IS 12", &
1615 : "BP 10089", &
1616 : "EP 10092", &
1617 : "UT ISI:A1993LG10100091", &
1618 : "ER"), &
1619 8392 : DOI="10.1063/1.464397")
1620 :
1621 : CALL add_reference(key=Dudarev1997, ISI_record=s2a( &
1622 : "PT J", &
1623 : "AU Dudarev, SL", &
1624 : " Manh, DN", &
1625 : " Sutton, AP", &
1626 : "TI Effect of Mott-Hubbard correlations on the electronic", &
1627 : " structure and structural stability of uranium dioxide", &
1628 : "SO PHILOSOPHICAL MAGAZINE B", &
1629 : "SN 0141-8637", &
1630 : "PD MAY", &
1631 : "PY 1997", &
1632 : "VL 75", &
1633 : "IS 5", &
1634 : "BP 613", &
1635 : "EP 628", &
1636 : "UT ISI:A1997WX94300001", &
1637 : "ER"), &
1638 8392 : DOI="10.1080/13642819708202343")
1639 :
1640 : CALL add_reference(key=Dudarev1998, ISI_record=s2a( &
1641 : "PT J", &
1642 : "AU Dudarev, SL", &
1643 : " Botton, GA", &
1644 : " Savrasov, SY", &
1645 : " Humphreys, CJ", &
1646 : " Sutton, AP", &
1647 : "TI Electron-energy-loss spectra and the structural stability of", &
1648 : " nickel oxide: An LSDA+U study", &
1649 : "SO PHYSICAL REVIEW B", &
1650 : "SN 0163-1829", &
1651 : "PD JAN 15", &
1652 : "PY 1998", &
1653 : "VL 57", &
1654 : "IS 3", &
1655 : "BP 1505", &
1656 : "EP 1509", &
1657 : "UT ISI:000071716800040", &
1658 : "ER"), &
1659 8392 : DOI="10.1103/PhysRevB.57.1505")
1660 :
1661 : CALL add_reference(key=Hunt2003, ISI_record=s2a( &
1662 : "PT J", &
1663 : "AU Hunt, P", &
1664 : " Sprik, M", &
1665 : " Vuilleumier, R", &
1666 : "TI Thermal versus electronic broadening in the density of states of liquid", &
1667 : " water", &
1668 : "SO CHEMICAL PHYSICS LETTERS", &
1669 : "SN 0009-2614", &
1670 : "PD JUL 17", &
1671 : "PY 2003", &
1672 : "VL 376", &
1673 : "IS 1-2", &
1674 : "BP 68", &
1675 : "EP 74", &
1676 : "UT ISI:000184315600011", &
1677 : "ER"), &
1678 8392 : DOI="10.1016/S0009-2614(03)00954-0")
1679 :
1680 : CALL add_reference(key=Guidon2008, ISI_record=s2a( &
1681 : "PT J", &
1682 : "AU Guidon, M", &
1683 : " Schiffmann, F", &
1684 : " Hutter, J", &
1685 : " VandeVondele, J", &
1686 : "AF Guidon, Manuel", &
1687 : " Schiffmann, Florian", &
1688 : " Hutter, Juerg", &
1689 : " VandeVondele, Joost", &
1690 : "TI Ab initio molecular dynamics using hybrid density functionals", &
1691 : "SO JOURNAL OF CHEMICAL PHYSICS", &
1692 : "SN 0021-9606", &
1693 : "PD JUN 7", &
1694 : "PY 2008", &
1695 : "VL 128", &
1696 : "IS 21", &
1697 : "AR 214104", &
1698 : "DI ARTN 214104", &
1699 : "UT ISI:000256527500005", &
1700 : "ER"), &
1701 8392 : DOI="10.1063/1.2931945")
1702 :
1703 : CALL add_reference(key=Stewart1982, ISI_record=s2a( &
1704 : "PT J", &
1705 : "AU Stewart, JJP", &
1706 : " Csaszar, P", &
1707 : " Pulay, P", &
1708 : "TI Fast semi-empirical calculations", &
1709 : "SO JOURNAL OF COMPUTATIONAL CHEMISTRY", &
1710 : "SN 0192-8651", &
1711 : "PY 1982", &
1712 : "VL 3", &
1713 : "IS 2", &
1714 : "BP 227", &
1715 : "EP 228", &
1716 : "UT ISI:A1982NN22800013", &
1717 : "ER"), &
1718 8392 : DOI="10.1002/jcc.540030214")
1719 :
1720 : CALL add_reference(key=Tao2003, ISI_record=s2a( &
1721 : "PT J", &
1722 : "AU Tao, JM", &
1723 : " Perdew, JP", &
1724 : " Staroverov, VN", &
1725 : " Scuseria, GE", &
1726 : "TI Climbing the density functional ladder: Nonempirical meta-generalized", &
1727 : " gradient approximation designed for molecules and solids", &
1728 : "SO PHYSICAL REVIEW LETTERS", &
1729 : "PD OCT 3", &
1730 : "PY 2003", &
1731 : "VL 91", &
1732 : "IS 14", &
1733 : "AR 146401", &
1734 : "DI 10.1103/PhysRevLett.91.146401", &
1735 : "UT ISI:000185719500032", &
1736 : "ER"), &
1737 8392 : DOI="10.1103/PhysRevLett.91.146401")
1738 :
1739 : CALL add_reference(key=VandeVondele2006, ISI_record=s2a( &
1740 : "PT C", &
1741 : "AU VandeVondele, J", &
1742 : " Iannuzzi, M", &
1743 : " Hutter, J", &
1744 : "ED Ferrario, M; Ciccotti, G; Binder, K", &
1745 : "TI Large scale condensed matter calculations using the gaussian and", &
1746 : " augmented plane waves method", &
1747 : "SO Computer Simulations in Condensed Matter Systems: From Materials to", &
1748 : " Chemical Biology, Vol 1", &
1749 : "SE LECTURE NOTES IN PHYSICS", &
1750 : "LA English", &
1751 : "DT Proceedings Paper", &
1752 : "CT Conference on Computer Simulations in Condensed Matter Systems", &
1753 : "CY JUL, 2005", &
1754 : "CL Erice, ITALY", &
1755 : "SP Ctr Sci Culture", &
1756 : "HO Ettore Majorana Fdn", &
1757 : "NR 35", &
1758 : "TC 2", &
1759 : "PU SPRINGER", &
1760 : "PI NEW YORK", &
1761 : "PA 233 SPRING STREET, NEW YORK, NY 10013, UNITED STATES", &
1762 : "SN 0075-8450", &
1763 : "BN 978-3-540-35270-9", &
1764 : "J9 LECT NOTES PHYS", &
1765 : "PY 2006", &
1766 : "VL 703", &
1767 : "BP 287", &
1768 : "EP 314", &
1769 : "DI 10.1007/3-540-35273-2_8", &
1770 : "PG 28", &
1771 : "SC Physics, Multidisciplinary", &
1772 : "GA BFQ13", &
1773 : "UT ISI:000243725000009", &
1774 : "ER"), &
1775 8392 : DOI="10.1007/3-540-35273-2_8")
1776 :
1777 : CALL add_reference(key=Grimme2006, ISI_record=s2a( &
1778 : "PT J", &
1779 : "AU Grimme, S", &
1780 : "AF Grimme, Stefan", &
1781 : "TI Semiempirical GGA-type density functional constructed with a long-range", &
1782 : " dispersion correction", &
1783 : "SO JOURNAL OF COMPUTATIONAL CHEMISTRY", &
1784 : "SN 0192-8651", &
1785 : "PD NOV 30", &
1786 : "PY 2006", &
1787 : "VL 27", &
1788 : "IS 15", &
1789 : "BP 1787", &
1790 : "EP 1799", &
1791 : "DI 10.1002/jcc.20495", &
1792 : "UT ISI:000241477200003", &
1793 : "ER"), &
1794 8392 : DOI="10.1002/jcc.20495")
1795 :
1796 : CALL add_reference(key=Grimme2010, ISI_record=s2a( &
1797 : "PT J", &
1798 : "AU Grimme, S", &
1799 : " Antony, J", &
1800 : " Ehrlich, S", &
1801 : " Krieg, H", &
1802 : "AF Grimme, Stefan", &
1803 : " Antony, Jens", &
1804 : " Ehrlich, Stephan", &
1805 : " Krieg, Helge", &
1806 : "TI A consistent and accurate ab initio parametrization of density", &
1807 : " functional dispersion correction (DFT-D) for the 94 elements H-Pu", &
1808 : "SO JOURNAL OF CHEMICAL PHYSICS", &
1809 : "SN 0021-9606", &
1810 : "PD APR 21", &
1811 : "PY 2010", &
1812 : "VL 132", &
1813 : "IS 15", &
1814 : "AR 154104", &
1815 : "DI 10.1063/1.3382344", &
1816 : "UT ISI:000276971500005", &
1817 : "ER"), &
1818 8392 : DOI="10.1063/1.3382344")
1819 :
1820 : CALL add_reference(key=Grimme2011, ISI_record=s2a( &
1821 : "PT J", &
1822 : "AU Grimme, S", &
1823 : " Ehrlich, S", &
1824 : " Goerigk, L", &
1825 : "AF Grimme, Stefan", &
1826 : " Ehrlich, Stephan", &
1827 : " Goerigk, Lars", &
1828 : "TI Effect of the damping function in dispersion corrected density functional theory", &
1829 : "SO JOURNAL OF COMPUTATIONAL CHEMISTRY", &
1830 : "PY 2011", &
1831 : "VL 32", &
1832 : "BP 1456", &
1833 : "DI 10.1002/jcc.21759", &
1834 : "ER"), &
1835 8392 : DOI="10.1002/jcc.21759")
1836 :
1837 : CALL add_reference(key=Grimme2013, ISI_record=s2a( &
1838 : "PT J", &
1839 : "AU Grimme, S", &
1840 : "AF Grimme, Stefan", &
1841 : "TI A simplified Tamm-Dancoff density functional approach for", &
1842 : " the electronic excitation spectra of very large molecules", &
1843 : "SO The Journal of Chemical Physics", &
1844 : "PY 2013", &
1845 : "VL 138", &
1846 : "AR 244104", &
1847 : "DI 10.1063/1.4811331", &
1848 : "ER"), &
1849 8392 : DOI="10.1063/1.4811331")
1850 :
1851 : CALL add_reference(key=Grimme2016, ISI_record=s2a( &
1852 : "PT J", &
1853 : "AU Grimme, S", &
1854 : " Bannwarth, C", &
1855 : "AF Grimme, Stefan", &
1856 : " Bannwarth, Christoph", &
1857 : "TI Ultra-fast computation of electronic spectra for large systems", &
1858 : " by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)", &
1859 : "SO The Journal of Chemical Physics", &
1860 : "PY 2016", &
1861 : "VL 145", &
1862 : "AR 054103", &
1863 : "DI 10.1063/1.4959605", &
1864 : "ER"), &
1865 8392 : DOI="10.1063/1.4959605")
1866 :
1867 : CALL add_reference(key=Grimme2017, ISI_record=s2a( &
1868 : "PT J", &
1869 : "AU Grimme, S", &
1870 : " Bannwarth, C", &
1871 : " Shushkov, P", &
1872 : "AF Grimme, Stefan", &
1873 : " Bannwarth, Christoph", &
1874 : " Shushkov, Philip", &
1875 : "TI A Robust and Accurate Tight-Binding Quantum Chemical Method for", &
1876 : " Structures, Vibrational Frequencies, and Noncovalent Interactions of", &
1877 : " Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1-86) ", &
1878 : "SO Journal of Chemical Theory and Computation", &
1879 : "PY 2017", &
1880 : "VL 13", &
1881 : "BP 1989", &
1882 : "DI 10.1021/acs.jctc.7b00118", &
1883 : "ER"), &
1884 8392 : DOI="10.1021/acs.jctc.7b00118")
1885 :
1886 : CALL add_reference(key=Branduardi2007, ISI_record=s2a( &
1887 : "PT J", &
1888 : "AU Branduardi, D", &
1889 : " Gervasio, FL", &
1890 : " Parrinello, M", &
1891 : "AF Branduardi, Davide", &
1892 : " Gervasio, Francesco Luigi", &
1893 : " Parrinello, Michele", &
1894 : "TI From A to B in free energy space", &
1895 : "SO JOURNAL OF CHEMICAL PHYSICS", &
1896 : "SN 0021-9606", &
1897 : "PD FEB 7", &
1898 : "PY 2007", &
1899 : "VL 126", &
1900 : "IS 5", &
1901 : "AR 054103", &
1902 : "DI 10.1063/1.2432340", &
1903 : "UT ISI:000244044600009", &
1904 : "ER"), &
1905 8392 : DOI="10.1063/1.2432340")
1906 :
1907 : CALL add_reference(key=Schenter2008, ISI_record=s2a( &
1908 : "PT J", &
1909 : "AU Chang, DT", &
1910 : " Schenter, GK", &
1911 : " Garrett, BC ", &
1912 : "TI Self-consistent polarization neglect of diatomic differential overlap: "// &
1913 : "Applications to water clusters", &
1914 : "SO JOURNAL OF CHEMICAL PHYSICS", &
1915 : "SN 0021-9606", &
1916 : "PD APR 28", &
1917 : "PY 2008", &
1918 : "VL 128", &
1919 : "IS 16", &
1920 : "AR 164111", &
1921 : "DI 10.1063/1.2905230", &
1922 : "ER"), &
1923 8392 : DOI="10.1063/1.2905230")
1924 :
1925 : CALL add_reference(key=Proynov2007, ISI_record=s2a( &
1926 : "AU Proynov, E", &
1927 : " Gan, Z", &
1928 : " Kong, J", &
1929 : "AF Proynov, Emil", &
1930 : " Gan, Zhenting", &
1931 : " Kong, Jing", &
1932 : "TI Analytical representation of the Becke-Roussel exchange functional", &
1933 : "SO CHEMICAL PHYSICS LETTERS", &
1934 : "SN 0009-2614", &
1935 : "PD MAR 31", &
1936 : "PY 2008", &
1937 : "VL 455", &
1938 : "IS 1-3", &
1939 : "BP 103", &
1940 : "EP 109", &
1941 : "DI 10.1016/j.cplett.2008.02.039", &
1942 : "UT ISI:000254425400020", &
1943 : "ER"), &
1944 8392 : DOI="10.1016/j.cplett.2008.02.039")
1945 :
1946 : CALL add_reference(key=BeckeRoussel1989, ISI_record=s2a( &
1947 : "AU BECKE, AD", &
1948 : " ROUSSEL, MR", &
1949 : "TI EXCHANGE HOLES IN INHOMOGENEOUS SYSTEMS - A COORDINATE-SPACE MODEL", &
1950 : "SO PHYSICAL REVIEW A", &
1951 : "DT Article", &
1952 : "RP BECKE, AD, QUEENS UNIV,DEPT CHEM,KINGSTON K7L 3N6,ONTARIO,CANADA.", &
1953 : "NR 17", &
1954 : "TC 114", &
1955 : "PU AMERICAN PHYSICAL SOC", &
1956 : "PI COLLEGE PK", &
1957 : "PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA", &
1958 : "SN 1050-2947", &
1959 : "J9 PHYS REV A", &
1960 : "JI Phys. Rev. A", &
1961 : "PD APR 15", &
1962 : "PY 1989", &
1963 : "VL 39", &
1964 : "IS 8", &
1965 : "BP 3761", &
1966 : "EP 3767", &
1967 : "PG 7", &
1968 : "SC Optics; Physics, Atomic, Molecular & Chemical", &
1969 : "GA U3175", &
1970 : "UT ISI:A1989U317500001", &
1971 : "ER"), &
1972 8392 : DOI="10.1103/PhysRevA.39.3761")
1973 :
1974 : CALL add_reference(key=Becke1997, ISI_record=s2a( &
1975 : "AU Becke, AD", &
1976 : "PY 1997", &
1977 : "SO JOURNAL OF CHEMICAL PHYSICS", &
1978 : "SN 0021-9606", &
1979 : "TI Density-functional thermochemistry .", &
1980 : " 5. Systematic optimization of exchange-correlation functionals", &
1981 : "VL 107", &
1982 : "IS 20", &
1983 : "SP 8554", &
1984 : "EP 8560"), &
1985 8392 : DOI="10.1063/1.475007")
1986 :
1987 : CALL add_reference(key=Ricci2003, ISI_record=s2a( &
1988 : "AU Ricci, A", &
1989 : " Ciccotti, G", &
1990 : "TI Algorithms for Brownian dynamics", &
1991 : "SO MOLECULAR PHYSICS", &
1992 : "SN 0026-8976", &
1993 : "J9 MOL PHYS", &
1994 : "JI Mol. Phys.", &
1995 : "PD JUN 20", &
1996 : "PY 2003", &
1997 : "VL 101", &
1998 : "IS 12", &
1999 : "BP 1927", &
2000 : "EP 1931", &
2001 : "UT ISI:000184158800014", &
2002 : "ER"), &
2003 8392 : DOI="10.1080/0026897031000108113")
2004 :
2005 : CALL add_reference(key=Kolafa2004, ISI_record=s2a( &
2006 : "AU Kolafa, J", &
2007 : "TI Time-reversible always stable predictor-corrector method for ", &
2008 : " molecular dynamics of polarizable molecules", &
2009 : "SO JOURNAL OF COMPUTATIONAL CHEMISTRY", &
2010 : "SN 0192-8651", &
2011 : "J9 J COMPUT CHEM", &
2012 : "JI J. Comput. Chem.", &
2013 : "PD FEB", &
2014 : "PY 2004", &
2015 : "VL 25", &
2016 : "IS 3", &
2017 : "BP 335", &
2018 : "EP 342", &
2019 : "UT ISI:000188245900004", &
2020 : "ER"), &
2021 8392 : DOI="10.1002/jcc.10385")
2022 :
2023 : CALL add_reference(key=Kuhne2007, ISI_record=s2a( &
2024 : "AU Kuhne, TD", &
2025 : " Krack, M", &
2026 : " Mohamed, FR", &
2027 : " Parrinello, M", &
2028 : "TI Efficient and accurate Car-Parrinello-like approach to ", &
2029 : " Born-Oppenheimer molecular dynamics", &
2030 : "SO PHYSICAL REVIEW LETTERS", &
2031 : "SN 0031-9007", &
2032 : "J9 PHYS REV LETT", &
2033 : "JI Phys. Rev. Lett.", &
2034 : "PD FEB 9", &
2035 : "PY 2007", &
2036 : "VL 98", &
2037 : "IS 6", &
2038 : "AR 066401", &
2039 : "PG 4", &
2040 : "UT ISI:000244117400046", &
2041 : "ER"), &
2042 8392 : DOI="10.1103/PhysRevLett.98.066401")
2043 :
2044 : CALL add_reference(key=Rengaraj2020, ISI_record=s2a( &
2045 : "AU Rengaraj, V", &
2046 : " Lass, M", &
2047 : " Plessl, C", &
2048 : " Kuhne, TD", &
2049 : "TI Accurate Sampling with Noisy Forces from Approximate Computing", &
2050 : "SO COMPUTATION", &
2051 : "SN 2079-3197", &
2052 : "J9 COMPUTATION", &
2053 : "JI Computation", &
2054 : "PD APR", &
2055 : "PY 2020", &
2056 : "VL 8", &
2057 : "IS 2", &
2058 : "AR 39", &
2059 : "PG 11", &
2060 : "UT ISI:000244117400046", &
2061 : "ER"), &
2062 8392 : DOI="10.3390/computation8020039")
2063 :
2064 : CALL add_reference(key=Kunert2003, ISI_record=s2a( &
2065 : "AU Kunert, T", &
2066 : " Schmidt, R", &
2067 : "TI Non-adiabatic quantum molecular dynamics: General formalism and case", &
2068 : " study H-2(+) in strong laser fields", &
2069 : "SO EUROPEAN PHYSICAL JOURNAL D", &
2070 : "SN 1434-6060", &
2071 : "J9 EUR PHYS J D", &
2072 : "JI Eur. Phys. J. D", &
2073 : "PD JUL", &
2074 : "PY 2003", &
2075 : "VL 25", &
2076 : "IS 1", &
2077 : "PG 10", &
2078 : "UT ISI:000184771500002", &
2079 : "ER"), &
2080 8392 : DOI="10.1140/epjd/e2003-00086-8")
2081 :
2082 : CALL add_reference(key=Ceriotti2009, ISI_record=s2a( &
2083 : "AU Ceriotti, M", &
2084 : " Bussi, G", &
2085 : " Parrinello, M", &
2086 : "TI Langevin equation with colored noise for constant-temperature ", &
2087 : " molecular dynamics simulations", &
2088 : "SO PHYSICAL REVIEW LETTERS", &
2089 : "SN 0031-9007", &
2090 : "J9 PHYS REV LETT", &
2091 : "JI Phys. Rev. Lett.", &
2092 : "PD JAN 16", &
2093 : "PY 2009", &
2094 : "VL 102", &
2095 : "IS 2", &
2096 : "AR 020601", &
2097 : "PG 4", &
2098 : "UT ISI:000244117400046", &
2099 : "ER"), &
2100 8392 : DOI="10.1103/PhysRevLett.102.020601")
2101 :
2102 : CALL add_reference(key=Ceriotti2009b, ISI_record=s2a( &
2103 : "AU Ceriotti, M", &
2104 : " Bussi, G", &
2105 : " Parrinello, M", &
2106 : "AF Ceriotti, Michele", &
2107 : " Bussi, Giovanni", &
2108 : " Parrinello, Michele", &
2109 : "TI Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat", &
2110 : "SO PHYSICAL REVIEW LETTERS", &
2111 : "LA English", &
2112 : "J9 PHYS REV LETT", &
2113 : "JI Phys. Rev. Lett.", &
2114 : "PD JUL 17", &
2115 : "PY 2009", &
2116 : "VL 103", &
2117 : "IS 3", &
2118 : "AR 030603", &
2119 : "PG 4", &
2120 : "ER"), &
2121 8392 : DOI="10.1103/PhysRevLett.103.030603")
2122 :
2123 : CALL add_reference(key=Guidon2009, ISI_record=s2a( &
2124 : "AU Guidon, M", &
2125 : " Hutter, J", &
2126 : " VandeVondele, J", &
2127 : "AF Guidon, Manuel", &
2128 : " Hutter, Juerg", &
2129 : " VandeVondele, Joost", &
2130 : "TI Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using", &
2131 : " Gaussian Basis Sets", &
2132 : "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
2133 : "SN 1549-9618", &
2134 : "PD NOV", &
2135 : "PY 2009", &
2136 : "VL 5", &
2137 : "IS 11", &
2138 : "BP 3010", &
2139 : "EP 3021", &
2140 : "DI 10.1021/ct900494g", &
2141 : "UT ISI:000271522500011", &
2142 : "ER"), &
2143 8392 : DOI="10.1021/ct900494g")
2144 :
2145 : CALL add_reference(key=BarducBus2008, ISI_record=s2a( &
2146 : "AU Barducci, A", &
2147 : " Bussi, G", &
2148 : " Parrinello, M", &
2149 : "TI Well-Tempered Metadynamics: A Smoothly Converging and Tunable ", &
2150 : " Free-Energy Method", &
2151 : "SO PHYSICAL REVIEW LETTERS", &
2152 : "SN 0031-9007", &
2153 : "J9 PHYS REV LETT", &
2154 : "JI Phys. Rev. Lett.", &
2155 : "PD JAN 18", &
2156 : "PY 2008", &
2157 : "VL 100", &
2158 : "IS 2", &
2159 : "AR 020603", &
2160 : "PG 4", &
2161 : "UT ISI:000252471200008", &
2162 : "ER"), &
2163 8392 : DOI="10.1103/PhysRevLett.100.020603")
2164 :
2165 : CALL add_reference(key=Guidon2010, ISI_record=s2a( &
2166 : "AU Guidon, M", &
2167 : " Hutter, J", &
2168 : " VandeVondele, J", &
2169 : "AF Guidon, Manuel", &
2170 : " Hutter, Jurg", &
2171 : " VandeVondele, Joost", &
2172 : "TI Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations", &
2173 : "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
2174 : "LA English", &
2175 : "DT Article", &
2176 : "NR 65", &
2177 : "TC 0", &
2178 : "PU AMER CHEMICAL SOC", &
2179 : "PI WASHINGTON", &
2180 : "PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA", &
2181 : "SN 1549-9618", &
2182 : "J9 J CHEM THEORY COMPUT", &
2183 : "JI J. Chem. Theory Comput.", &
2184 : "PD AUG", &
2185 : "PY 2010", &
2186 : "VL 6", &
2187 : "IS 8", &
2188 : "BP 2348", &
2189 : "EP 2364", &
2190 : "DI 10.1021/ct1002225", &
2191 : "PG 17", &
2192 : "SC Chemistry, Physical; Physics, Atomic, Molecular & Chemical", &
2193 : "GA 635NE", &
2194 : "UT ISI:000280661600009", &
2195 : "ER"), &
2196 8392 : DOI="10.1021/ct1002225")
2197 :
2198 : CALL add_reference(key=Marques2012, ISI_record=s2a( &
2199 : "AU Marques, MAL", &
2200 : " Oliveira, MJT", &
2201 : " Burnus, T", &
2202 : "AF Marques, Miguel A. L.", &
2203 : " Oliveira, Micael J. T.", &
2204 : " Burnus, Tobias", &
2205 : "TI LIBXC: A library of exchange and correlation functionals for density", &
2206 : " functional theory", &
2207 : "SO COMPUTER PHYSICS COMMUNICATIONS", &
2208 : "SN 0010-4655", &
2209 : "PD OCT", &
2210 : "PY 2012", &
2211 : "VL 183", &
2212 : "IS 10", &
2213 : "BP 2272", &
2214 : "EP 2281", &
2215 : "DI 10.1016/j.cpc.2012.05.007", &
2216 : "UT WOS:000306771900024", &
2217 : "ER"), &
2218 8392 : DOI="10.1016/j.cpc.2012.05.007")
2219 :
2220 : CALL add_reference(key=Lehtola2018, ISI_record=s2a( &
2221 : "AU Lehtola, S", &
2222 : " Steigemann, C", &
2223 : " Oliveira, MJT", &
2224 : " Marques, MAL", &
2225 : "AF Lehtola, Susi", &
2226 : " Steigemann, Conrad", &
2227 : " Oliveira, Micael J. T.", &
2228 : " Marques, Miguel A. L.", &
2229 : "TI Recent developments in libxc - A comprehensive library of functionals", &
2230 : " for density functional theory", &
2231 : "SO SoftwareX", &
2232 : "SN 2352-7110", &
2233 : "PD JAN", &
2234 : "PY 2018", &
2235 : "VL 7", &
2236 : "BP 1", &
2237 : "EP 5", &
2238 : "DI 10.1016/j.softx.2017.11.002", &
2239 : "ER"), &
2240 8392 : DOI="10.1016/j.softx.2017.11.002")
2241 :
2242 : CALL add_reference(key=Jones2011, ISI_record=s2a( &
2243 : "AU Jones, Andrew", &
2244 : " Leimkuhler, Ben", &
2245 : "TI Adaptive stochastic methods for sampling driven molecular systems", &
2246 : "SO JOURNAL OF CHEMICAL PHYSICS", &
2247 : "VL 135", &
2248 : "IS 8", &
2249 : "AR 084125", &
2250 : "DI 10.1063/1.3626941", &
2251 : "PD AUG 28", &
2252 : "PY 2011", &
2253 : "TC 0", &
2254 : "SN 0021-9606", &
2255 : "UT WOS:000294484700031", &
2256 : "ER"), &
2257 8392 : DOI="10.1063/1.3626941")
2258 :
2259 : CALL add_reference(key=Bernstein2012, ISI_record=s2a( &
2260 : "AU Bernstein, Noam", &
2261 : " Varnai, Csilla", &
2262 : " Solt, Ivan", &
2263 : " Winfield, Steven A", &
2264 : " Payne, Mike C", &
2265 : " Simon, Istvan", &
2266 : " Fuxreiter, Monika", &
2267 : " Csanyi, Gabor", &
2268 : "TI QM/MM simulation of liquid water with an adaptive quantum region", &
2269 : "SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS", &
2270 : "VL 14", &
2271 : "IS 2", &
2272 : "BP 646", &
2273 : "EP 656", &
2274 : "DI 10.1039/c1cp22600b", &
2275 : "PY 2012", &
2276 : "TC 0", &
2277 : "ZB 0", &
2278 : "Z8 0", &
2279 : "Z9 0", &
2280 : "SN 1463-9076", &
2281 : "UT WOS:000298552800027", &
2282 : "ER"), &
2283 8392 : DOI="10.1039/c1cp22600b")
2284 :
2285 : CALL add_reference(key=Bernstein2009, ISI_record=s2a( &
2286 : "AU Bernstein, N", &
2287 : " Kermode, J R", &
2288 : " Csanyi, G", &
2289 : "TI Hybrid atomistic simulation methods for materials systems", &
2290 : "SO REPORTS ON PROGRESS IN PHYSICS", &
2291 : "VL 72", &
2292 : "IS 2", &
2293 : "AR 026501", &
2294 : "DI 10.1088/0034-4885/72/2/026501", &
2295 : "PD FEB 1", &
2296 : "PY 2009", &
2297 : "TC 25", &
2298 : "ZB 0", &
2299 : "Z8 0", &
2300 : "Z9 25", &
2301 : "SN 0034-4885", &
2302 : "UT WOS:000262785900001", &
2303 : "ER"), &
2304 8392 : DOI="10.1088/0034-4885/72/2/026501")
2305 :
2306 : CALL add_reference(key=Dick1958, ISI_record=s2a( &
2307 : "PT J", &
2308 : "AU Dick, BG", &
2309 : " Overhauser, AW", &
2310 : "TI Theory of the Dielectric Constants of Alkali Halide Crystals", &
2311 : "SO Phys. Rev.", &
2312 : "VL 112", &
2313 : "IS 1", &
2314 : "SP 90", &
2315 : "EP 103", &
2316 : "PD OCT 1", &
2317 : "PY 1958", &
2318 : "UR http://link.aps.org/doi/10.1103/PhysRev.112.90", &
2319 : "ER"), &
2320 8392 : DOI="10.1103/PhysRev.112.90")
2321 :
2322 : CALL add_reference(key=Mitchell1993, ISI_record=s2a( &
2323 : "PT J", &
2324 : "AU Mitchell, PJ", &
2325 : " Fincham D", &
2326 : "TI Shell model simulations by adiabatic dynamics", &
2327 : "SO J. Phys.: Condens. Matter", &
2328 : "VL 5", &
2329 : "IS 8", &
2330 : "SP 1031", &
2331 : "EP 1038", &
2332 : "PD FEB 22", &
2333 : "PY 1993", &
2334 : "UR http://stacks.iop.org/0953-8984/5/i=8/a=006", &
2335 : "ER"), &
2336 8392 : DOI="10.1088/0953-8984/5/8/006")
2337 :
2338 : CALL add_reference(key=Devynck2012, ISI_record=s2a( &
2339 : "PT J", &
2340 : "AU Devynck, F", &
2341 : " Iannuzzi, M", &
2342 : " Krack, M", &
2343 : "AF Devynck, Fabien", &
2344 : " Iannuzzi, Marcella", &
2345 : " Krack, Matthias", &
2346 : "TI Frenkel pair recombinations in UO2: Importance of explicit description of", &
2347 : " polarizability in core-shell molecular dynamics simulations", &
2348 : "SO Phys. Rev. B", &
2349 : "VL 85", &
2350 : "IS 18", &
2351 : "SP 184103", &
2352 : "EP", &
2353 : "PD MAY 15", &
2354 : "PY 2012", &
2355 : "UR http://link.aps.org/doi/10.1103/PhysRevB.85.184103", &
2356 : "ER"), &
2357 8392 : DOI="10.1103/PhysRevB.85.184103")
2358 :
2359 : CALL add_reference(key=VandeVondele2012, ISI_record=s2a( &
2360 : "PT J", &
2361 : "AU VandeVondele, J", &
2362 : " Borstnik, U", &
2363 : " Hutter, J", &
2364 : "AF VandeVondele, Joost", &
2365 : " Borstnik, Urban", &
2366 : " Hutter, Juerg", &
2367 : "TI Linear Scaling Self-Consistent Field Calculations with Millions of Atoms", &
2368 : " in the Condensed Phase", &
2369 : "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
2370 : "SN 1549-9618", &
2371 : "PD OCT", &
2372 : "PY 2012", &
2373 : "VL 8", &
2374 : "IS 10", &
2375 : "BP 3565", &
2376 : "EP 3573", &
2377 : "DI 10.1021/ct200897x", &
2378 : "UT WOS:000309505600014", &
2379 : "ER"), &
2380 8392 : DOI="10.1021/ct200897x")
2381 :
2382 : CALL add_reference(key=Niklasson2003, ISI_record=s2a( &
2383 : "PT J", &
2384 : "AU Niklasson, AMN", &
2385 : " Tymczak, CJ", &
2386 : " Challacombe, M", &
2387 : "AF Niklasson, AMN", &
2388 : " Tymczak, CJ", &
2389 : " Challacombe, M", &
2390 : "TI Trace resetting density matrix purification in O(N)", &
2391 : " self-consistent-field theory", &
2392 : "SO JOURNAL OF CHEMICAL PHYSICS", &
2393 : "SN 0021-9606", &
2394 : "PD MAY 15", &
2395 : "PY 2003", &
2396 : "VL 118", &
2397 : "IS 19", &
2398 : "BP 8611", &
2399 : "EP 8620", &
2400 : "DI 10.1063/1.1559913", &
2401 : "UT WOS:000182603000010", &
2402 : "ER"), &
2403 8392 : DOI="10.1063/1.1559913")
2404 :
2405 : CALL add_reference(key=Shao2003, ISI_record=s2a( &
2406 : "PT J", &
2407 : "AU Shao, Y", &
2408 : " Saravanan, C", &
2409 : " Head-Gordon, M", &
2410 : " White, CA", &
2411 : "AF Shao, Y", &
2412 : " Saravanan, C", &
2413 : " Head-Gordon, M", &
2414 : " White, CA", &
2415 : "TI Curvy steps for density matrix-based energy minimization: Application to", &
2416 : " large-scale self-consistent-field calculations", &
2417 : "SO JOURNAL OF CHEMICAL PHYSICS", &
2418 : "RI White, Christopher/B-7390-2009", &
2419 : "SN 0021-9606", &
2420 : "PD APR 8", &
2421 : "PY 2003", &
2422 : "VL 118", &
2423 : "IS 14", &
2424 : "BP 6144", &
2425 : "EP 6151", &
2426 : "DI 10.1063/1.1558476", &
2427 : "UT WOS:000181834900004", &
2428 : "ER"), &
2429 8392 : DOI="10.1063/1.1558476")
2430 :
2431 : CALL add_reference(key=VandeVondele2002, ISI_record=s2a( &
2432 : "PT J", &
2433 : "AU VandeVondele, J", &
2434 : " Rothlisberger, U", &
2435 : "AF VandeVondele, J", &
2436 : " Rothlisberger, U", &
2437 : "TI Canonical adiabatic free energy sampling (CAFES): A novel method for the", &
2438 : " exploration of free energy surfaces", &
2439 : "SO JOURNAL OF PHYSICAL CHEMISTRY B", &
2440 : "SN 1520-6106", &
2441 : "PD JAN 10", &
2442 : "PY 2002", &
2443 : "VL 106", &
2444 : "IS 1", &
2445 : "BP 203", &
2446 : "EP 208", &
2447 : "DI 10.1021/jp013346k", &
2448 : "UT WOS:000173256700030", &
2449 : "ER"), &
2450 8392 : DOI="10.1021/jp013346k")
2451 :
2452 : CALL add_reference(key=Dion2004, ISI_record=s2a( &
2453 : "PT J", &
2454 : "AU Dion, M", &
2455 : " Rydberg, H", &
2456 : " Schroder, E", &
2457 : " Langreth, DC", &
2458 : " Lundqvist, BI", &
2459 : "TI Van der Waals density functional for general geometries", &
2460 : "SO Phys. Rev. Lett.", &
2461 : "PD JUN 18", &
2462 : "PY 2004", &
2463 : "VL 92", &
2464 : "IS 24", &
2465 : "AR 246401", &
2466 : "UR http://prl.aps.org/abstract/PRL/v92/i24/e246401", &
2467 : "ER"), &
2468 8392 : DOI="10.1103/PhysRevLett.92.246401")
2469 :
2470 : CALL add_reference(key=RomanPerez2009, ISI_record=s2a( &
2471 : "PT J", &
2472 : "AU Roman-Perez, G", &
2473 : " Soler, JM", &
2474 : "TI Efficient Implementation of a van der Waals Density Functional:", &
2475 : " Application to Double-Wall Carbon Nanotubes", &
2476 : "SO Phys. Rev. Lett.", &
2477 : "PD AUG 28", &
2478 : "PY 2009", &
2479 : "VL 103", &
2480 : "IS 9", &
2481 : "AR 096102", &
2482 : "UR http://prl.aps.org/abstract/PRL/v103/i9/e096102", &
2483 : "ER"), &
2484 8392 : DOI="10.1103/PhysRevLett.103.096102")
2485 :
2486 : CALL add_reference(key=DelBen2012, ISI_record=s2a( &
2487 : "PT J", &
2488 : "AU Del Ben, M", &
2489 : " Hutter, J", &
2490 : " VandeVondele, J", &
2491 : "AF Del Ben, Mauro", &
2492 : " Hutter, Juerg", &
2493 : " VandeVondele, Joost", &
2494 : "TI Second-Order Moller-Plesset Perturbation Theory in the Condensed Phase:", &
2495 : " An Efficient and Massively Parallel Gaussian and Plane Waves Approach", &
2496 : "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
2497 : "SN 1549-9618", &
2498 : "PD NOV", &
2499 : "PY 2012", &
2500 : "VL 8", &
2501 : "IS 11", &
2502 : "BP 4177", &
2503 : "EP 4188", &
2504 : "DI 10.1021/ct300531w", &
2505 : "UT WOS:000311191900019", &
2506 : "ER"), &
2507 8392 : DOI="10.1021/ct300531w")
2508 :
2509 : CALL add_reference(key=Sabatini2013, ISI_record=s2a( &
2510 : "PT J", &
2511 : "AU Sabatini, R", &
2512 : " Gorni, T", &
2513 : " de Gironcoli, S", &
2514 : "AF Sabatini, Riccardo", &
2515 : " Gorni, Tommaso", &
2516 : " de Gironcoli, Stefano", &
2517 : "TI Nonlocal van der Waals density functional made simple and efficient", &
2518 : "SO Phys. Rev. B", &
2519 : "PD JAN 15", &
2520 : "PY 2013", &
2521 : "VL 87", &
2522 : "DI 10.1103/PhysRevB.87.041108", &
2523 : "IS 4", &
2524 : "AR 041108(R)", &
2525 : "ER"), &
2526 8392 : DOI="10.1103/PhysRevB.87.041108")
2527 :
2528 : CALL add_reference(key=Walewski2014, ISI_record=s2a( &
2529 : "PT J", &
2530 : "AU Walewski, L", &
2531 : " Forbert, H", &
2532 : " Marx, D", &
2533 : "AF Walewski, Lukasz", &
2534 : " Forbert, Harald", &
2535 : " Marx, Dominik", &
2536 : "TI Reactive path integral quantum simulations of molecules solvated in", &
2537 : " superfluid helium", &
2538 : "SO COMPUTER PHYSICS COMMUNICATIONS", &
2539 : "DE Cryochemistry; Superfluidity; Helium; Solvation; Path integrals", &
2540 : "NR 153", &
2541 : "SN 0010-4655", &
2542 : "PD MAR", &
2543 : "PY 2014", &
2544 : "VL 185", &
2545 : "IS 3", &
2546 : "BP 884", &
2547 : "EP 899", &
2548 : "DI 10.1016/j.cpc.2013.12.011", &
2549 : "UT WOS:000331919100022", &
2550 : "ER"), &
2551 8392 : DOI="10.1016/j.cpc.2013.12.011")
2552 :
2553 : CALL add_reference(key=Delben2013, ISI_record=s2a( &
2554 : "PT J", &
2555 : "AU Del Ben, M", &
2556 : " Hutter, J", &
2557 : " VandeVondele, J", &
2558 : "AF Del Ben, Mauro", &
2559 : " Hutter, Juerg", &
2560 : " VandeVondele, Joost", &
2561 : "TI Electron Correlation in the Condensed Phase from a Resolution of", &
2562 : " Identity Approach Based on the Gaussian and Plane Waves Scheme", &
2563 : "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
2564 : "SN 1549-9618", &
2565 : "PD JUN", &
2566 : "PY 2013", &
2567 : "VL 9", &
2568 : "IS 6", &
2569 : "BP 2654", &
2570 : "EP 2671", &
2571 : "DI 10.1021/ct4002202", &
2572 : "UT WOS:000320484500014", &
2573 : "ER"), &
2574 8392 : DOI="10.1021/ct4002202")
2575 :
2576 : CALL add_reference(key=Kikuchi2009, ISI_record=s2a( &
2577 : "PT J", &
2578 : "AU Kikuchi, Y", &
2579 : " Imamura, Y", &
2580 : " Nakai, H", &
2581 : "AF Kikuchi, Yasuaki", &
2582 : " Imamura, Yutaka", &
2583 : " Nakai, Hiromi", &
2584 : "TI One-Body Energy Decomposition Schemes Revisited: Assessment of", &
2585 : " Mulliken-, Grid-, and Conventional Energy Density Analyses", &
2586 : "SO INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY", &
2587 : "TC 3", &
2588 : "Z9 3", &
2589 : "SN 0020-7608", &
2590 : "PD SEP", &
2591 : "PY 2009", &
2592 : "VL 109", &
2593 : "IS 11", &
2594 : "BP 2464", &
2595 : "EP 2473", &
2596 : "DI 10.1002/qua.22017", &
2597 : "ER"), &
2598 8392 : DOI="10.1002/qua.22017")
2599 :
2600 : CALL add_reference(key=Putrino2000, ISI_record=s2a( &
2601 : "PT J", &
2602 : "AU Putrino, A", &
2603 : " Sebastiani, D", &
2604 : " Parrinello, M", &
2605 : "AF Putrino, Anna", &
2606 : " Sebastiani, Daniel", &
2607 : " Parrinello, Michele", &
2608 : "TI Generalized Variational Density Functional Perturbation Theory", &
2609 : "SO JOURNAL OF CHEMICAL PHYSICS", &
2610 : "SN 0021-9606", &
2611 : "PD NOV", &
2612 : "PY 2000", &
2613 : "VL 113", &
2614 : "IS 17", &
2615 : "BP 7102", &
2616 : "EP 7109", &
2617 : "DI 10.1063/1.1312830", &
2618 : "ER"), &
2619 8392 : DOI="10.1063/1.1312830")
2620 :
2621 : CALL add_reference(key=Tran2013, ISI_record=s2a( &
2622 : "PT J", &
2623 : "AU Tran, F", &
2624 : " Hutter, J", &
2625 : "AF Tran, Fabien", &
2626 : " Hutter, Juerg", &
2627 : "TI Nonlocal van der Waals functionals: The case of rare-gas dimers and", &
2628 : " solids", &
2629 : "SO JOURNAL OF CHEMICAL PHYSICS", &
2630 : "TC 2", &
2631 : "Z9 2", &
2632 : "SN 0021-9606", &
2633 : "PD MAY 28", &
2634 : "PY 2013", &
2635 : "VL 138", &
2636 : "IS 20", &
2637 : "AR 204103", &
2638 : "DI 10.1063/1.4807332", &
2639 : "UT WOS:000320131100005", &
2640 : "ER"), &
2641 8392 : DOI="10.1063/1.4807332")
2642 :
2643 : CALL add_reference(key=Putrino2002, ISI_record=s2a( &
2644 : "PT J", &
2645 : "AU Putrino, A", &
2646 : " Parrinello, M", &
2647 : "AF Putrino, Anna", &
2648 : " Parrinello, Michele", &
2649 : "TI Anharmonic Raman Spectra in High-Pressure Ice from Ab Initio Simulations", &
2650 : "SO PHYSICAL REVIEW LETTERS", &
2651 : "SN 0031-9007", &
2652 : "PD APR 29", &
2653 : "PY 2002", &
2654 : "VL 88", &
2655 : "IS 17", &
2656 : "AR 176401", &
2657 : "DI 10.1103/PhysRevLett.88.176401", &
2658 : "ER"), &
2659 8392 : DOI="10.1103/PhysRevLett.88.176401")
2660 :
2661 : CALL add_reference(key=Sebastiani2001, ISI_record=s2a( &
2662 : "PT J", &
2663 : "AU Sebastiani, D", &
2664 : " Parrinello, M", &
2665 : "AF Sebastiani, Daniel", &
2666 : " Parrinello, Michele", &
2667 : "TI A New Ab Initio Approach for NMR Chemical Shifts in Periodic Systems", &
2668 : "SO THE JOURNAL OF PHYSICAL CHEMISTRY A", &
2669 : "PD MAR", &
2670 : "PY 2001", &
2671 : "VL 105", &
2672 : "IS 10", &
2673 : "BP 1951", &
2674 : "EP 1958", &
2675 : "DI 10.1021/jp002807j", &
2676 : "ER"), &
2677 8392 : DOI="10.1021/jp002807j")
2678 :
2679 : CALL add_reference(key=Weber2009, ISI_record=s2a( &
2680 : "PT J", &
2681 : "AU Weber, V", &
2682 : " Iannuzzi, M", &
2683 : " Giani, S", &
2684 : " Hutter, J", &
2685 : " Declerck, R", &
2686 : " Waroduier, M", &
2687 : "AF Weber, Valery", &
2688 : " Iannuzzi, Marcella", &
2689 : " Giani, Samuele", &
2690 : " Hutter, Juerg", &
2691 : " Declerck, Reinout", &
2692 : " Waroduier, Michel", &
2693 : "TI Magnetic Linear Response Properties Calculations with the ", &
2694 : " Gaussian and Augmanted-Plane-Wave Method", &
2695 : "SO THE JOURNAL OF CHEMICAL PHYSICS", &
2696 : "SN 0021-9606", &
2697 : "PD JUL 7", &
2698 : "PY 2009", &
2699 : "VL 131", &
2700 : "IS 1", &
2701 : "AR 014106", &
2702 : "DI 10.1063/1.3156803", &
2703 : "ER"), &
2704 8392 : DOI="10.1063/1.3156803")
2705 :
2706 : CALL add_reference(key=Golze2013, ISI_record=s2a( &
2707 : "PT J", &
2708 : "AU Golze, D", &
2709 : " Iannuzzi, M", &
2710 : " Nguyen, M-T", &
2711 : " Passerone, D", &
2712 : " Hutter, J", &
2713 : "AF Golze, Dorothea", &
2714 : " Iannuzzi, Marcella", &
2715 : " Nguyen, Manh-Thuong", &
2716 : " Passerone, Daniele", &
2717 : " Hutter, Juerg", &
2718 : "TI Simulation of Adsorption Processes at Metallic Interfaces:", &
2719 : " An Image Charge Augmented QM/MM Approach", &
2720 : "SO Journal of Chemical Theory and Computation", &
2721 : "SN 1549-9618", &
2722 : "PD NOV 12", &
2723 : "PY 2013", &
2724 : "VL 9", &
2725 : "IS 11", &
2726 : "BP 5086", &
2727 : "EP 5097", &
2728 : "DI 10.1021/ct400698y", &
2729 : "ER"), &
2730 8392 : DOI="10.1021/ct400698y")
2731 :
2732 : CALL add_reference(key=Golze2015, ISI_record=s2a( &
2733 : "PT J", &
2734 : "AU Golze, D", &
2735 : " Hutter, J", &
2736 : " Iannuzzi, M", &
2737 : "AF Golze, Dorothea", &
2738 : " Hutter, Juerg", &
2739 : " Iannuzzi, Marcella", &
2740 : "TI Wetting of water on hexagonal boron nitride@Rh(111): a QM/MM model", &
2741 : " based on atomic charges derived for nano-structured substrates", &
2742 : "SO Physical Chemistry Chemical Physics", &
2743 : "SN 1463-9076", &
2744 : "PD JUN 14", &
2745 : "PY 2015", &
2746 : "VL 17", &
2747 : "IS 22", &
2748 : "BP 14307", &
2749 : "EP 14316", &
2750 : "DI 10.1039/C4CP04638B", &
2751 : "ER"), &
2752 8392 : DOI="10.1039/C4CP04638B")
2753 :
2754 : CALL add_reference(key=Golze2017a, ISI_record=s2a( &
2755 : "PT J", &
2756 : "AU Golze, D", &
2757 : " Benedikter, N", &
2758 : " Iannuzzi, M", &
2759 : " Wilhelm, J", &
2760 : " Hutter, J", &
2761 : "AF Golze, Dorothea", &
2762 : " Benedikter, Niels", &
2763 : " Iannuzzi, Marcella", &
2764 : " Wilhelm, Jan", &
2765 : " Hutter, Juerg", &
2766 : "TI Fast evaluation of solid harmonic Gaussian integrals for local", &
2767 : " resolution-of-the-identity methods and range-separated hybrid functionals", &
2768 : "SO The Journal of Chemical Physics", &
2769 : "SN 0021-9606", &
2770 : "PD JAN 17", &
2771 : "PY 2017", &
2772 : "VL 146", &
2773 : "IS 3", &
2774 : "AR 034105", &
2775 : "DI 10.1063/1.4973510", &
2776 : "ER"), &
2777 8392 : DOI="10.1063/1.4973510")
2778 :
2779 : CALL add_reference(key=Golze2017b, ISI_record=s2a( &
2780 : "PT J", &
2781 : "AU Golze, D", &
2782 : " Iannuzzi, M", &
2783 : " Hutter, J", &
2784 : "AF Golze, Dorothea", &
2785 : " Iannuzzi, Marcella", &
2786 : " Hutter, Juerg", &
2787 : "TI Local Fitting of the Kohn-Sham Density in a Gaussian and Plane Waves", &
2788 : " Scheme for Large-Scale Density Functional Theory Simulations", &
2789 : "SO Journal of Chemical Theory and Computation", &
2790 : "SN 1549-9618", &
2791 : "PD MAY 17", &
2792 : "PY 2017", &
2793 : "VL 13", &
2794 : "IS 5", &
2795 : "BP 2202", &
2796 : "EP 2214", &
2797 : "DI 10.1021/acs.jctc.7b00148", &
2798 : "ER"), &
2799 8392 : DOI="10.1021/acs.jctc.7b00148")
2800 :
2801 : CALL add_reference(key=Fattebert2002, ISI_record=s2a( &
2802 : "PT J", &
2803 : "AU Fattebert, JL", &
2804 : " Gygi, F", &
2805 : "AF Fattebert, Jean-Luc", &
2806 : " Gygi, Francois", &
2807 : "TI Density functional theory for efficient ab initio molecular dynamics", &
2808 : " simulations in solution", &
2809 : "SO J. Comput. Chem.", &
2810 : "VL 23", &
2811 : "IS 6", &
2812 : "SP 662", &
2813 : "EP 666", &
2814 : "PD MAR 18", &
2815 : "PY 2002", &
2816 : "UR https://doi.org/10.1002/jcc.10069", &
2817 : "ER"), &
2818 8392 : DOI="10.1002/jcc.10069")
2819 :
2820 : CALL add_reference(key=Andreussi2012, ISI_record=s2a( &
2821 : "PT J", &
2822 : "AU Andreussi, O", &
2823 : " Dabo, I", &
2824 : " Marzari, N", &
2825 : "AF Andreussi, Oliviero", &
2826 : " Dabo, Ismaila", &
2827 : " Marzari, Nicola", &
2828 : "TI Revised self-consistent continuum solvation in ", &
2829 : " electronic-structure calculations", &
2830 : "SO J. Chem. Phys.", &
2831 : "VL 136", &
2832 : "IS 6", &
2833 : "AR 064102", &
2834 : "PD FEB 8", &
2835 : "PY 2012", &
2836 : "UR https://doi.org/10.1063/1.3676407", &
2837 : "ER"), &
2838 8392 : DOI="10.1063/1.3676407")
2839 :
2840 : CALL add_reference(key=Tuckerman1992, ISI_record=s2a( &
2841 : "PT J", &
2842 : "AU TUCKERMAN, M", &
2843 : " BERNE, BJ", &
2844 : " MARTYNA, GJ", &
2845 : "AF TUCKERMAN, M", &
2846 : " BERNE, BJ", &
2847 : " MARTYNA, GJ", &
2848 : "TI REVERSIBLE MULTIPLE TIME SCALE MOLECULAR-DYNAMICS", &
2849 : "SO JOURNAL OF CHEMICAL PHYSICS", &
2850 : "SN 0021-9606", &
2851 : "PD AUG 1", &
2852 : "PY 1992", &
2853 : "VL 97", &
2854 : "IS 3", &
2855 : "BP 1990", &
2856 : "EP 2001", &
2857 : "DI 10.1063/1.463137", &
2858 : "UT WOS:A1992JE89100044", &
2859 : "ER"), &
2860 8392 : DOI="10.1063/1.463137")
2861 :
2862 : CALL add_reference(key=Goedecker2004, ISI_record=s2a( &
2863 : "PT J", &
2864 : "AU Goedecker, S", &
2865 : "AF Goedecker, Stefan", &
2866 : "TI Minima hopping: An efficient search method for the global minimum", &
2867 : " of the potential energy surface of complex molecular systems", &
2868 : "SO Journal of Chemical Physics", &
2869 : "PY 2004", &
2870 : "VL 120", &
2871 : "IS 21", &
2872 : "BP 9911", &
2873 : "EP 9917", &
2874 : "DI 10.1063/1.1724816", &
2875 : "ER"), &
2876 8392 : DOI="10.1063/1.1724816")
2877 :
2878 : CALL add_reference(key=Khaliullin2007, ISI_record=s2a( &
2879 : "PT J", &
2880 : "AU Khaliullin, RZ", &
2881 : " Cobar, EA", &
2882 : " Lochan, RC", &
2883 : " Bell, AT", &
2884 : " Head-Gordon, M", &
2885 : "AF Khaliullin, Rustam Z.", &
2886 : " Cobar, Erika A.", &
2887 : " Lochan, Rohini C.", &
2888 : " Bell, Alexis T.", &
2889 : " Head-Gordon, Martin", &
2890 : "TI Unravelling the origin of intermolecular interactions ", &
2891 : " using absolutely localized molecular orbitals", &
2892 : "SO Journal of Physical Chemistry A", &
2893 : "PY 2007", &
2894 : "VL 111", &
2895 : "IS 36", &
2896 : "BP 8753", &
2897 : "EP 8765", &
2898 : "DI 10.1021/jp073685z", &
2899 : "ER"), &
2900 8392 : DOI="10.1021/jp073685z")
2901 :
2902 : CALL add_reference(key=Khaliullin2008, ISI_record=s2a( &
2903 : "PT J", &
2904 : "AU Khaliullin, RZ", &
2905 : " Bell, AT", &
2906 : " Head-Gordon, M", &
2907 : "AF Khaliullin, Rustam Z.", &
2908 : " Bell, Alexis T.", &
2909 : " Head-Gordon, Martin", &
2910 : "TI Analysis of charge transfer effects in molecular complexes "// &
2911 : "based on absolutely localized molecular orbitals", &
2912 : "SO Journal of Chemical Physics", &
2913 : "SN 0021-9606", &
2914 : "PY 2008", &
2915 : "VL 128", &
2916 : "IS 18", &
2917 : "AR 184112", &
2918 : "DI 10.1063/1.2912041", &
2919 : "ER"), &
2920 8392 : DOI="10.1063/1.2912041")
2921 :
2922 : CALL add_reference(key=Khaliullin2013, ISI_record=s2a( &
2923 : "PT J", &
2924 : "AU Khaliullin, RZ", &
2925 : " VandeVondele, J", &
2926 : " Hutter, J", &
2927 : "AF Khaliullin, Rustam Z.", &
2928 : " VandeVondele, Joost", &
2929 : " Hutter, Juerg", &
2930 : "TI Efficient Linear-Scaling Density Functional Theory for Molecular Systems", &
2931 : "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
2932 : "SN 1549-9618", &
2933 : "PD OCT", &
2934 : "PY 2013", &
2935 : "VL 9", &
2936 : "IS 10", &
2937 : "BP 4421", &
2938 : "EP 4427", &
2939 : "DI 10.1021/ct400595k", &
2940 : "UT WOS:000326355100014", &
2941 : "ER"), &
2942 8392 : DOI="10.1021/ct400595k")
2943 :
2944 : CALL add_reference(key=Hutter2014, ISI_record=s2a( &
2945 : "PT J", &
2946 : "AU Hutter, J", &
2947 : " Iannuzzi, M", &
2948 : " Schiffmann, F", &
2949 : " VandeVondele, J", &
2950 : "AF Hutter, Juerg", &
2951 : " Iannuzzi, Marcella", &
2952 : " Schiffmann, Florian", &
2953 : " VandeVondele, Joost", &
2954 : "TI CP2K: atomistic simulations of condensed matter systems", &
2955 : "SO WIREs Comput Mol Sci.", &
2956 : "SN 1759-0876", &
2957 : "PD JAN", &
2958 : "PY 2014", &
2959 : "VL 4", &
2960 : "IS 1", &
2961 : "BP 15", &
2962 : "EP 25", &
2963 : "DI 10.1002/wcms.1159", &
2964 : "UT WOS:000328646100002", &
2965 : "ER"), &
2966 8392 : DOI="10.1002/wcms.1159")
2967 :
2968 : CALL add_reference(key=Kantorovich2008, ISI_record=s2a( &
2969 : "PT J", &
2970 : "AU Kantorovich, L", &
2971 : "AF Kantorovich, Lev", &
2972 : "TI Generalized Langevin equation for solids. I. ", &
2973 : " Rigorous derivation and main properties", &
2974 : "SO PHYSICAL REVIEW B", &
2975 : "SN 1098-0121", &
2976 : "PD SEP", &
2977 : "PY 2008", &
2978 : "VL 78", &
2979 : "IS 9", &
2980 : "AR 094304", &
2981 : "DI 10.1103/PhysRevB.78.094304", &
2982 : "ER"), &
2983 8392 : DOI="10.1103/PhysRevB.78.094304")
2984 :
2985 : CALL add_reference(key=Kantorovich2008a, ISI_record=s2a( &
2986 : "PT J", &
2987 : "AU Kantorovich, L", &
2988 : " Rompotis, N", &
2989 : "AF Kantorovich, Lev", &
2990 : " Rompotis, N", &
2991 : "TI Generalized Langevin equation for solids. II. Stochastic boundary", &
2992 : " conditions for nonequilibrium molecular dynamics simulations", &
2993 : "SO PHYSICAL REVIEW B", &
2994 : "SN 1098-0121", &
2995 : "PD SEP", &
2996 : "PY 2008", &
2997 : "VL 78", &
2998 : "IS 9", &
2999 : "AR 094305", &
3000 : "DI 10.1103/PhysRevB.78.094305", &
3001 : "ER"), &
3002 8392 : DOI="10.1103/PhysRevB.78.094305")
3003 :
3004 : CALL add_reference(key=Niklasson2014, ISI_record=s2a( &
3005 : "PT J", &
3006 : "AU Rubensson, E.", &
3007 : "AU Niklasson, A.", &
3008 : "TI Interior Eigenvalues from Density Matrix Expansions in Quantum", &
3009 : " Mechanical Molecular Dynamics", &
3010 : "SO SIAM Journal on Scientific Computing", &
3011 : "PD MAR", &
3012 : "PY 2014", &
3013 : "VL 36", &
3014 : "IS 2", &
3015 : "BP B147", &
3016 : "EP B170", &
3017 : "DI 10.1137/130911585", &
3018 : "ER"), &
3019 8392 : DOI="10.1137/130911585")
3020 :
3021 : CALL add_reference(key=Borstnik2014, ISI_record=s2a( &
3022 : "PT J", &
3023 : "AU Borstnik, U", &
3024 : " VandeVondele, J", &
3025 : " Weber, V", &
3026 : " Hutter, J", &
3027 : "AF Borstnik, Urban", &
3028 : " VandeVondele, Joost", &
3029 : " Weber, Valery", &
3030 : " Hutter, Juerg", &
3031 : "TI Sparse matrix multiplication: The distributed block-compressed sparse", &
3032 : " row library", &
3033 : "SO PARALLEL COMPUTING", &
3034 : "SN 0167-8191", &
3035 : "EI 1872-7336", &
3036 : "PD MAY", &
3037 : "PY 2014", &
3038 : "VL 40", &
3039 : "IS 5-6", &
3040 : "BP 47", &
3041 : "EP 58", &
3042 : "DI 10.1016/j.parco.2014.03.012", &
3043 : "UT WOS:000338614300001", &
3044 : "ER"), &
3045 8392 : DOI="10.1016/j.parco.2014.03.012")
3046 :
3047 : CALL add_reference(key=Rayson2009, ISI_record=s2a( &
3048 : "PT J", &
3049 : "AU Rayson, M. J.", &
3050 : " Briddon, P. R.", &
3051 : "AF Rayson, Mark", &
3052 : " Briddon, Patrick", &
3053 : "TI Highly efficient method for Kohn-Sham density functional", &
3054 : " calculations of 500-10 000 atom systems ", &
3055 : "SO PHYSICAL REVIEW B", &
3056 : "SN 1098-0121", &
3057 : "PD NOV", &
3058 : "PY 2009", &
3059 : "VL 80", &
3060 : "IS 20", &
3061 : "AR 205104", &
3062 : "DI 10.1103/PhysRevB.80.205104", &
3063 : "ER"), &
3064 8392 : DOI="10.1103/PhysRevB.80.205104")
3065 :
3066 : CALL add_reference(key=Merlot2014, ISI_record=s2a( &
3067 : "PT J", &
3068 : "AU Merlot, P", &
3069 : " Izsak, R", &
3070 : " Borgo, A", &
3071 : " Kjaergaard, T", &
3072 : " Helgaker, T", &
3073 : " Reine, S", &
3074 : "AF Merlot, Patrick", &
3075 : " Izsak, Robert", &
3076 : " Borgo, Alex", &
3077 : " Kjaergaard, Thomas", &
3078 : " Helgaker, Trygve", &
3079 : " Reine, Simen", &
3080 : "TI Charge-constrained auxiliary-density-matrix methods for the", &
3081 : " Hartree-Fock exchange contribution", &
3082 : "SO JOURNAL OF CHEMICAL PHYSICS", &
3083 : "SN 0021-9606", &
3084 : "PD SEP", &
3085 : "PY 2014", &
3086 : "VL 141", &
3087 : "IS 9", &
3088 : "AR 094104", &
3089 : "DI /10.1063/1.4894267", &
3090 : "ER"), &
3091 8392 : DOI="10.1063/1.4894267")
3092 :
3093 : CALL add_reference(key=Lin2009, ISI_record=s2a( &
3094 : "PT J", &
3095 : "AU Lin, L", &
3096 : " Lu, JF", &
3097 : " Ying, LX", &
3098 : " Car, R", &
3099 : " E, WN", &
3100 : "AF Lin, Lin", &
3101 : " Lu, Jianfeng", &
3102 : " Ying, Lexing", &
3103 : " Car, Roberto", &
3104 : " E, Weinan", &
3105 : "TI FAST ALGORITHM FOR EXTRACTING THE DIAGONAL OF THE INVERSE MATRIX WITH", &
3106 : " APPLICATION TO THE ELECTRONIC STRUCTURE ANALYSIS OF METALLIC SYSTEMS", &
3107 : "SO COMMUNICATIONS IN MATHEMATICAL SCIENCES", &
3108 : "VL 7", &
3109 : "SN 1539-6746", &
3110 : "PD SEP", &
3111 : "PY 2009", &
3112 : "RI Lin, Lin/I-2726-2012", &
3113 : "OI Lin, Lin/0000-0001-7738-5947", &
3114 : "TC 20", &
3115 : "ZB 0", &
3116 : "Z8 3", &
3117 : "ZS 0", &
3118 : "Z9 21", &
3119 : "VL 7", &
3120 : "IS 3", &
3121 : "BP 755", &
3122 : "EP 777", &
3123 : "UT WOS:000271568500012", &
3124 : "ER"), &
3125 8392 : DOI="10.4310/CMS.2009.v7.n3.a12")
3126 :
3127 : CALL add_reference(key=Lin2013, ISI_record=s2a( &
3128 : "PT J", &
3129 : "AU Lin, Lin", &
3130 : " Chen, Mohan", &
3131 : " Yang, Chao", &
3132 : " He, Lixin", &
3133 : "TI Accelerating atomic orbital-based electronic structure calculation via", &
3134 : " pole expansion and selected inversion", &
3135 : "SO JOURNAL OF PHYSICS-CONDENSED MATTER", &
3136 : "VL 25", &
3137 : "IS 29", &
3138 : "AR 295501", &
3139 : "PD JUL 24 2013", &
3140 : "PY 2013", &
3141 : "TC 3", &
3142 : "ZB 1", &
3143 : "Z8 0", &
3144 : "ZS 0", &
3145 : "Z9 3", &
3146 : "SN 0953-8984", &
3147 : "UT WOS:000321219200006", &
3148 : "PM 23803312", &
3149 : "ER"), &
3150 8392 : DOI="10.1088/0953-8984/25/29/295501")
3151 :
3152 : CALL add_reference(key=DelBen2015, ISI_record=s2a( &
3153 : "PT J", &
3154 : "AU Del Ben, M", &
3155 : " Schuett, O", &
3156 : " Wentz, T", &
3157 : " Messmer, P", &
3158 : " Hutter, J", &
3159 : " VandeVondele, J", &
3160 : "AF Del Ben, Mauro", &
3161 : " Schuett, Ole", &
3162 : " Wentz, Tim", &
3163 : " Messmer, Peter", &
3164 : " Hutter, Juerg", &
3165 : " VandeVondele, Joost", &
3166 : "TI Enabling simulation at the fifth rung of DFT: Large scale RPA", &
3167 : " calculations with excellent time to solution", &
3168 : "SO COMPUTER PHYSICS COMMUNICATIONS", &
3169 : "SN 0010-4655", &
3170 : "EI 1879-2944", &
3171 : "PD FEB", &
3172 : "PY 2015", &
3173 : "VL 187", &
3174 : "BP 120", &
3175 : "EP 129", &
3176 : "DI 10.1016/j.cpc.2014.10.021", &
3177 : "UT WOS:000346954200014", &
3178 : "ER"), &
3179 8392 : DOI="10.1016/j.cpc.2014.10.021")
3180 :
3181 : CALL add_reference(key=Souza2002, ISI_record=s2a( &
3182 : "PT J", &
3183 : "AU Souza, I", &
3184 : " Iniguez, J", &
3185 : " Vanderbilt, D", &
3186 : "TI First-principles approach to insulators in finite electric fields", &
3187 : "SO PHYSICAL REVIEW LETTERS", &
3188 : "SN 0031-9007", &
3189 : "IS 11", &
3190 : "AR 117602", &
3191 : "PD SEP", &
3192 : "PY 2002", &
3193 : "VL 89", &
3194 : "DI 10.1103/PhysRevLett.89.117602", &
3195 : "ER"), &
3196 8392 : DOI="10.1103/PhysRevLett.89.117602")
3197 :
3198 : CALL add_reference(key=Umari2002, ISI_record=s2a( &
3199 : "PT J", &
3200 : "AU Umari, P", &
3201 : " Pasquarello, A", &
3202 : "TI Ab initio molecular dynamics in a finite homogeneous electric field", &
3203 : "SO PHYSICAL REVIEW LETTERS", &
3204 : "SN 0031-9007", &
3205 : "IS 15", &
3206 : "AR 157602", &
3207 : "PD OCT", &
3208 : "PY 2002", &
3209 : "VL 89", &
3210 : "DI 10.1103/PhysRevLett.89.157602", &
3211 : "ER"), &
3212 8392 : DOI="10.1103/PhysRevLett.89.157602")
3213 :
3214 : CALL add_reference(key=Stengel2009, ISI_record=s2a( &
3215 : "PT J", &
3216 : "AU Stengel, Massimiliano", &
3217 : " Spaldin, Nicola A.", &
3218 : " Vanderbilt, David", &
3219 : "TI Ab initio molecular dynamics in a finite homogeneous electric field", &
3220 : "TI Electric displacement as the fundamental variable in", &
3221 : " electronic-structure calculations", &
3222 : "SO NATURE PHYSICS", &
3223 : "SN 1745-2473", &
3224 : "IS 4", &
3225 : "PD APR", &
3226 : "PY 2009", &
3227 : "VL 5", &
3228 : "BP 304", &
3229 : "EP 308", &
3230 : "DI 10.1038/NPHYS1185", &
3231 : "ER"), &
3232 8392 : DOI="10.1038/NPHYS1185")
3233 :
3234 : CALL add_reference(key=Luber2014, ISI_record=s2a( &
3235 : "PT J", &
3236 : "AU Luber, S", &
3237 : " Iannuzzi, M", &
3238 : " Hutter, J", &
3239 : "AF Luber, Sandra", &
3240 : " Iannuzzi, Marcella", &
3241 : " Hutter, Juerg", &
3242 : "TI Raman spectra from ab initio molecular dynamics and its application to", &
3243 : " liquid S-methyloxirane", &
3244 : "SO JOURNAL OF CHEMICAL PHYSICS", &
3245 : "RI Hutter, Juerg/E-9244-2011", &
3246 : "SN 0021-9606", &
3247 : "EI 1089-7690", &
3248 : "PD SEP 7", &
3249 : "PY 2014", &
3250 : "VL 141", &
3251 : "IS 9", &
3252 : "AR 094503", &
3253 : "DI 10.1063/1.4894425", &
3254 : "UT WOS:000342207400024", &
3255 : "PM 25194377", &
3256 : "ER"), &
3257 8392 : DOI="10.1063/1.4894425")
3258 :
3259 : CALL add_reference(key=Berghold2011, ISI_record=s2a( &
3260 : "PT J", &
3261 : "AU Berghold, G", &
3262 : " Parrinello, M", &
3263 : " Hutter, J", &
3264 : "AF Berghold, Gerd", &
3265 : " Parrinello, Michele", &
3266 : " Hutter, Juerg", &
3267 : "TI Polarized atomic orbitals for linear scaling methods", &
3268 : "SO JOURNAL OF CHEMICAL PHYSICS", &
3269 : "RI Hutter, Juerg/E-9244-2011", &
3270 : "SN 0021-9606", &
3271 : "PD FEB 1", &
3272 : "PY 2002", &
3273 : "VL 116", &
3274 : "IS 5", &
3275 : "BP 1800", &
3276 : "EP 1810", &
3277 : "DI 10.1063/1.1431270", &
3278 : "UT WOS:000173418600007", &
3279 : "ER"), &
3280 8392 : DOI="10.1063/1.1431270")
3281 :
3282 : CALL add_reference(key=DelBen2015b, ISI_record=s2a( &
3283 : "PT J", &
3284 : "AU Del Ben, M", &
3285 : " Hutter, J", &
3286 : " VandeVondele, J", &
3287 : "AF Del Ben, Mauro", &
3288 : " Hutter, Juerg", &
3289 : " VandeVondele, Joost", &
3290 : "TI Forces and stress in second order Moller-Plesset perturbation theory for", &
3291 : " condensed phase systems within the resolution-of-identity Gaussian and", &
3292 : " plane waves approach", &
3293 : "SO JOURNAL OF CHEMICAL PHYSICS", &
3294 : "SN 0021-9606", &
3295 : "EI 1089-7690", &
3296 : "PD SEP 14", &
3297 : "PY 2015", &
3298 : "VL 143", &
3299 : "IS 10", &
3300 : "AR 102803", &
3301 : "DI 10.1063/1.4919238", &
3302 : "UT WOS:000361572900008", &
3303 : "PM 26373996", &
3304 : "ER"), &
3305 8392 : DOI="10.1063/1.4919238")
3306 :
3307 : CALL add_reference(key=Campana2009, ISI_record=s2a( &
3308 : "PT J", &
3309 : "AU Campana, C", &
3310 : " Mussard, B", &
3311 : " Woo, T K", &
3312 : "AF Campana, Carlos", &
3313 : " Mussard, Bastien", &
3314 : " Woo, Tom K.", &
3315 : "TI Electrostatic Potential Derived Atomic Charges for ", &
3316 : " Periodic Systems Using a Modified Error Functional", &
3317 : "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
3318 : "SN 1549-9618", &
3319 : "PD OCT 13", &
3320 : "PY 2009", &
3321 : "VL 5", &
3322 : "IS 10", &
3323 : "AR 2866", &
3324 : "DI 10.1021/ct9003405", &
3325 : "ER"), &
3326 8392 : DOI="10.1021/ct9003405")
3327 :
3328 : CALL add_reference(key=Schiffmann2015, ISI_record=s2a( &
3329 : "PT J", &
3330 : "AU Schiffmann, F", &
3331 : " VandeVondele, J", &
3332 : "AF Schiffmann, Florian", &
3333 : " VandeVondele, Joost", &
3334 : "TI Efficient preconditioning of the electronic structure problem in large", &
3335 : " scale ab initio molecular dynamics simulations", &
3336 : "SO JOURNAL OF CHEMICAL PHYSICS", &
3337 : "RI VandeVondele, Joost/L-6420-2013", &
3338 : "OI VandeVondele, Joost/0000-0002-0902-5111", &
3339 : "SN 0021-9606", &
3340 : "EI 1089-7690", &
3341 : "PD JUN 28", &
3342 : "PY 2015", &
3343 : "VL 142", &
3344 : "IS 24", &
3345 : "AR 244117", &
3346 : "DI 10.1063/1.4922988", &
3347 : "UT WOS:000357615100021", &
3348 : "PM 26133420", &
3349 : "ER"), &
3350 8392 : DOI="10.1063/1.4922988")
3351 :
3352 : CALL add_reference(key=Bruck2014, ISI_record=s2a( &
3353 : "PT J", &
3354 : "AU Bruck, S", &
3355 : " Calderara, M", &
3356 : " Bani-Hashemian, MH", &
3357 : " VandeVondele, J", &
3358 : " Luisier, M", &
3359 : "AF Brueck, S.", &
3360 : " Calderara, M.", &
3361 : " Bani-Hashemian, M. H.", &
3362 : " VandeVondele, J.", &
3363 : " Luisier, M.", &
3364 : "GP IEEE", &
3365 : "TI Towards ab-initio simulations of nanowire field-effect transistors", &
3366 : "SO 2014 INTERNATIONAL WORKSHOP ON COMPUTATIONAL ELECTRONICS (IWCE)", &
3367 : "CT International Workshop on Computational Electronics (IWCE)", &
3368 : "CY JUN 03-06, 2014", &
3369 : "CL Paris, FRANCE", &
3370 : "SP Inst Electronique Fondamentale, Ctr Natl Rech Sci, Univ Paris Sud,", &
3371 : " Lab Excellence Nanosciences & Nanotechnologies, Nano K, ", &
3372 : " Quantum Wise, IEEE France Sect", &
3373 : "RI VandeVondele, Joost/L-6420-2013", &
3374 : "OI VandeVondele, Joost/0000-0002-0902-5111", &
3375 : "BN 978-1-4799-5433-9", &
3376 : "PY 2014", &
3377 : "UT WOS:000345736700024", &
3378 : "ER"), &
3379 8392 : DOI="10.1109/IWCE.2014.6865831")
3380 :
3381 : CALL add_reference(key=Rappe1992, ISI_record=s2a( &
3382 : "TY JOUR", &
3383 : "AU Rappe, AK", &
3384 : " Casewit, CJ", &
3385 : " Colwell, KS", &
3386 : " Goddard, WA", &
3387 : " Skiff, WM", &
3388 : "AF Rappe, A. K.", &
3389 : " Casewit, C. J.", &
3390 : " Colwell, K. S.", &
3391 : " Goddard, W. A.", &
3392 : " Skiff, W. M.", &
3393 : "TI UFF, a full periodic table force field for molecular ", &
3394 : " mechanics and molecular dynamics simulations", &
3395 : "SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY", &
3396 : "SN 0002-7863", &
3397 : "VL 114", &
3398 : "IS 25", &
3399 : "BP 10024", &
3400 : "EP 10035", &
3401 : "PD DEC 1", &
3402 : "PY 1992", &
3403 : "DI 10.1021/ja00051a040", &
3404 : "ER"), &
3405 8392 : DOI="10.1021/ja00051a040")
3406 :
3407 : CALL add_reference(key=Monkhorst1976, ISI_record=s2a( &
3408 : "PT J", &
3409 : "AU Monkhorst, HJ", &
3410 : " Pack, JD", &
3411 : "AF Monkhorst, HJ", &
3412 : " Pack, JD", &
3413 : "TI Special points for Brillouin-zone integrations", &
3414 : "SO PHYSICAL REVIEW B", &
3415 : "SN 0163-1829", &
3416 : "PY 1976", &
3417 : "VL 13", &
3418 : "IS 12", &
3419 : "BP 5188", &
3420 : "EP 5192", &
3421 : "DI 10.1103/PhysRevB.13.5188", &
3422 : "ER"), &
3423 8392 : DOI="10.1103/PhysRevB.13.5188")
3424 :
3425 : CALL add_reference(key=MacDonald1978, ISI_record=s2a( &
3426 : "PT J", &
3427 : "AU MacDonald, AH", &
3428 : "AF MacDonald, AH", &
3429 : "TI Comment on special points for Brillouin-zone integrations", &
3430 : "SO PHYSICAL REVIEW B", &
3431 : "SN 0163-1829", &
3432 : "J9 PHYS REV B", &
3433 : "JI Phys. Rev. B", &
3434 : "PY 1978", &
3435 : "VL 18", &
3436 : "IS 10", &
3437 : "BP 5897", &
3438 : "EP 5899", &
3439 : "DI 10.1103/PhysRevB.18.5897", &
3440 : "ER"), &
3441 8392 : DOI="10.1103/PhysRevB.18.5897")
3442 :
3443 : CALL add_reference(key=Gilbert2008, ISI_record=s2a( &
3444 : "PT J", &
3445 : "AU Gilbert, ATB", &
3446 : " Besley, NA", &
3447 : " Gill, PMW", &
3448 : "AF Gilbert, Andrew T. B.", &
3449 : " Besley, Nicholas A.", &
3450 : " Gill, Peter M. W.", &
3451 : "TI Self-consistent field calculations of excited states", &
3452 : " using the maximum overlap method (MOM)", &
3453 : "SO THE JOURNAL OF PHYSICAL CHEMISTRY A", &
3454 : "PD AUG 26", &
3455 : "PY 2008", &
3456 : "VL 112", &
3457 : "BP 13164", &
3458 : "EP 13171", &
3459 : "DI 10.1021/jp801738f", &
3460 : "ER"), &
3461 8392 : DOI="10.1021/jp801738f")
3462 :
3463 : CALL add_reference(key=Barca2018, ISI_record=s2a( &
3464 : "PT J", &
3465 : "AU Barca, GMJ", &
3466 : " Gilbert, ATB", &
3467 : " Gill, PMW", &
3468 : "AF Barca, Giuseppe M. J.", &
3469 : " Gilbert, Andrew T. B.", &
3470 : " Gill, Peter M. W.", &
3471 : "TI Simple models for difficult electronic excitations", &
3472 : "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
3473 : "PY 2018", &
3474 : "VL 14", &
3475 : "BP 1501", &
3476 : "EP 1509", &
3477 : "DI 10.1021/acs.jctc.7b00994", &
3478 : "ER"), &
3479 8392 : DOI="10.1021/acs.jctc.7b00994")
3480 :
3481 : CALL add_reference(key=Schonherr2014, ISI_record=s2a( &
3482 : "PT J", &
3483 : "AU Schonherr, M", &
3484 : " Slater, B", &
3485 : " Hutter, J", &
3486 : " VandeVondele, J", &
3487 : "AF Schoenherr, Mandes", &
3488 : " Slater, Ben", &
3489 : " Hutter, Juerg", &
3490 : " VandeVondele, Joost", &
3491 : "TI Dielectric Properties of Water Ice, the Ice Ih/XI Phase Transition, and", &
3492 : " an Assessment of Density Functional Theory", &
3493 : "SO JOURNAL OF PHYSICAL CHEMISTRY B", &
3494 : "RI Hutter, Juerg/E-9244-2011; VandeVondele, Joost/L-6420-2013", &
3495 : "OI VandeVondele, Joost/0000-0002-0902-5111", &
3496 : "SN 1520-6106", &
3497 : "PD JAN 16", &
3498 : "PY 2014", &
3499 : "VL 118", &
3500 : "IS 2", &
3501 : "BP 590", &
3502 : "EP 596", &
3503 : "DI 10.1021/jp4103355", &
3504 : "UT WOS:000330017900021", &
3505 : "PM 24392971", &
3506 : "ER"), &
3507 8392 : DOI="10.1021/jp4103355")
3508 :
3509 : CALL add_reference(key=Ceriotti2014, ISI_record=s2a( &
3510 : "PT J", &
3511 : "AU Ceriotti, M", &
3512 : " More, J", &
3513 : " Manolopoulos, DE", &
3514 : "AF Ceriotti, Michele", &
3515 : " More, Joshua", &
3516 : " Manolopoulos, David E.", &
3517 : "TI i-PI: A Python interface for ab initio path integral molecular dynamics", &
3518 : " simulations", &
3519 : "SO COMPUTER PHYSICS COMMUNICATIONS", &
3520 : "RI Ceriotti, Michele/C-2393-2009", &
3521 : "OI Ceriotti, Michele/0000-0003-2571-2832", &
3522 : "SN 0010-4655", &
3523 : "EI 1879-2944", &
3524 : "PD MAR", &
3525 : "PY 2014", &
3526 : "VL 185", &
3527 : "IS 3", &
3528 : "BP 1019", &
3529 : "EP 1026", &
3530 : "DI 10.1016/j.cpc.2013.10.027", &
3531 : "UT WOS:000331919100033", &
3532 : "ER"), &
3533 8392 : DOI="10.1016/j.cpc.2013.10.027")
3534 :
3535 : CALL add_reference(key=BaniHashemian2016, ISI_record=s2a( &
3536 : "PT J", &
3537 : "AU Bani-Hashemian, MH", &
3538 : " Bruck, S", &
3539 : " Luisier, M", &
3540 : " VandeVondele, J", &
3541 : "AF Bani-Hashemian, Mohammad Hossein", &
3542 : " Brueck, Sascha", &
3543 : " Luisier, Mathieu", &
3544 : " VandeVondele, Joost", &
3545 : "TI A generalized Poisson solver for first-principles device simulations", &
3546 : "SO JOURNAL OF CHEMICAL PHYSICS", &
3547 : "SN 0021-9606", &
3548 : "EI 1089-7690", &
3549 : "PD JAN 28", &
3550 : "PY 2016", &
3551 : "VL 144", &
3552 : "IS 4", &
3553 : "AR 044113", &
3554 : "DI 10.1063/1.4940796", &
3555 : "UT WOS:000369893100016", &
3556 : "PM 26827208", &
3557 : "ER"), &
3558 8392 : DOI="10.1063/1.4940796")
3559 :
3560 : CALL add_reference(key=Kapil2016, ISI_record=s2a( &
3561 : "PT J", &
3562 : "AU Kapil, V", &
3563 : " VandeVondele, J", &
3564 : " Ceriotti, M", &
3565 : "AF Kapil, V.", &
3566 : " VandeVondele, J.", &
3567 : " Ceriotti, M.", &
3568 : "TI Accurate molecular dynamics and nuclear quantum effects at low cost by", &
3569 : " multiple steps in real and imaginary time: Using density functional", &
3570 : " theory to accelerate wavefunction methods", &
3571 : "SO JOURNAL OF CHEMICAL PHYSICS", &
3572 : "SN 0021-9606", &
3573 : "EI 1089-7690", &
3574 : "PD FEB 7", &
3575 : "PY 2016", &
3576 : "VL 144", &
3577 : "IS 5", &
3578 : "AR 054111", &
3579 : "DI 10.1063/1.4941091", &
3580 : "UT WOS:000369893900013", &
3581 : "PM 26851912", &
3582 : "ER"), &
3583 8392 : DOI="10.1063/1.4941091")
3584 :
3585 : CALL add_reference(key=Heinzmann1976, ISI_record=s2a( &
3586 : "AU Heinzmann, R", &
3587 : " Ahlrichs, R", &
3588 : "TI Population analysis based on occupation numbers of ", &
3589 : " modified atomic orbitals (MAOs)", &
3590 : "SO Theoret. Chim. Acta", &
3591 : "PY 1976", &
3592 : "VL 42", &
3593 : "IS 1", &
3594 : "BP 33", &
3595 : "EP 45", &
3596 : "ER"), &
3597 8392 : DOI="10.1007/BF00548289")
3598 :
3599 : CALL add_reference(key=Ehrhardt1985, ISI_record=s2a( &
3600 : "AU Ehrhardt, C", &
3601 : " Ahlrichs, R", &
3602 : "TI Population analysis based on occupation numbers II. ", &
3603 : " Relationship between shared electron numbers and bond energies and", &
3604 : " characterization of hypervalent contributions", &
3605 : "SO Theoret. Chim. Acta", &
3606 : "PY 1985", &
3607 : "VL 68", &
3608 : "IS 3", &
3609 : "BP 231", &
3610 : "EP 245", &
3611 : "ER"), &
3612 8392 : DOI="10.1007/BF00526774")
3613 :
3614 : CALL add_reference(key=Rybkin2016, ISI_record=s2a( &
3615 : "AU Rybkin, VV", &
3616 : " VandeVondele, J", &
3617 : "AF Rybkin, Vladimir V.", &
3618 : " VandeVondele, Joost", &
3619 : "TI Spin-Unrestricted Second-Order Moller-Plesset (MP2) Forces for the", &
3620 : " Condensed Phase: From Molecular Radicals to F-Centers in Solids", &
3621 : "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
3622 : "SN 1549-9618", &
3623 : "EI 1549-9626", &
3624 : "PD MAY", &
3625 : "PY 2016", &
3626 : "VL 12", &
3627 : "IS 5", &
3628 : "BP 2214", &
3629 : "EP 2223", &
3630 : "DI 10.1021/acs.jctc.6b00015", &
3631 : "UT WOS:000375810000010", &
3632 : "ER"), &
3633 8392 : DOI="10.1021/acs.jctc.6b00015")
3634 :
3635 : CALL add_reference(key=West2006, ISI_record=s2a( &
3636 : "AU West, D", &
3637 : " Estreicher, S. K.", &
3638 : "TI First-Principles Calculations of Vibrational Lifetimes ", &
3639 : " and Decay Channels: Hydrogen-Related Modes in Si", &
3640 : "SO PHYSICAL REVIEW LETTERS", &
3641 : "PY 2006", &
3642 : "VL 96", &
3643 : "IS 11", &
3644 : "AR 115504", &
3645 : "DI 10.1103/PhysRevLett.96.115504", &
3646 : "ER"), &
3647 8392 : DOI="10.1103/PhysRevLett.96.115504")
3648 :
3649 : CALL add_reference(key=Bates2013, ISI_record=s2a( &
3650 : "PT J", &
3651 : "AU Bates, JE", &
3652 : "Furche, F", &
3653 : "AF Bates, Jefferson E.", &
3654 : "Furche, Filipp", &
3655 : "TI Communication: Random phase approximation renormalized many-body", &
3656 : " perturbation theory", &
3657 : "SO JOURNAL OF CHEMICAL PHYSICS", &
3658 : "RI Furche, Filipp/G-2020-2011", &
3659 : "TC 19", &
3660 : "Z9 19", &
3661 : "SN 0021-9606", &
3662 : "EI 1089-7690", &
3663 : "PD NOV 7", &
3664 : "PY 2013", &
3665 : "VL 139", &
3666 : "IS 17", &
3667 : "AR 171103", &
3668 : "DI 10.1063/1.4827254", &
3669 : "UT WOS:000326922300003", &
3670 : "PM 24206280", &
3671 : "ER"), &
3672 8392 : DOI="10.1063/1.4827254")
3673 :
3674 : CALL add_reference(key=Andermatt2016, ISI_record=s2a( &
3675 : "PT J", &
3676 : "AU Andermatt, S", &
3677 : " Cha, J", &
3678 : " Schiffmann, F", &
3679 : " VandeVondele, J", &
3680 : "AF Andermatt, Samuel", &
3681 : " Cha, Jinwoong", &
3682 : " Schiffmann, Florian", &
3683 : " VandeVondele, Joost", &
3684 : "TI Combining Linear-Scaling DFT with Subsystem DFT in Born Oppenheimer and", &
3685 : " Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in", &
3686 : " Solution", &
3687 : "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
3688 : "SN 1549-9618", &
3689 : "EI 1549-9626", &
3690 : "PD JUL", &
3691 : "PY 2016", &
3692 : "VL 12", &
3693 : "IS 7", &
3694 : "BP 3214", &
3695 : "EP 3227", &
3696 : "DI 10.1021/acs.jctc.6b00398", &
3697 : "UT WOS:000379703800020", &
3698 : "PM 27244103", &
3699 : "ER"), &
3700 8392 : DOI="10.1021/acs.jctc.6b00398")
3701 :
3702 : CALL add_reference(key=Zhu2016, ISI_record=s2a( &
3703 : "PT J", &
3704 : "AU Zhu, L", &
3705 : " Amsler, M", &
3706 : " Fuhrer, T", &
3707 : " Schaefer, B", &
3708 : " Faraji, S", &
3709 : " Rostami, S", &
3710 : " Ghasemi, SA", &
3711 : " Sadeghi, A", &
3712 : " Grauzinyte, M", &
3713 : " Wolverton, C", &
3714 : " Goedecker, S", &
3715 : "AF Zhu, Li", &
3716 : " Amsler, Maximilian", &
3717 : " Fuhrer, Tobias", &
3718 : " Schaefer, Bastian", &
3719 : " Faraji, Somayeh", &
3720 : " Rostami, Samare", &
3721 : " Ghasemi, S. Alireza", &
3722 : " Sadeghi, Ali", &
3723 : " Grauzinyte, Migle", &
3724 : " Wolverton, Chris", &
3725 : " Goedecker, Stefan", &
3726 : "TI A fingerprint based metric for measuring similarities of crystalline", &
3727 : " structures", &
3728 : "SO JOURNAL OF CHEMICAL PHYSICS", &
3729 : "SN 0021-9606", &
3730 : "EI 1089-7690", &
3731 : "PD JAN 21", &
3732 : "PY 2016", &
3733 : "VL 144", &
3734 : "IS 3", &
3735 : "AR 034203", &
3736 : "DI 10.1063/1.4940026", &
3737 : "UT WOS:000368619100017", &
3738 : "PM 26801027", &
3739 : "ER"), &
3740 8392 : DOI="10.1063/1.4940026")
3741 :
3742 : CALL add_reference(key=Schuett2016, ISI_record=s2a( &
3743 : "TY CHAP", &
3744 : "TI GPU-Accelerated Sparse Matrix-Matrix Multiplication for ", &
3745 : " Linear Scaling Density Functional Theory", &
3746 : "AU Schuett, Ole", &
3747 : "AU Messmer, Peter", &
3748 : "AU Hutter, Juerg", &
3749 : "AU VandeVondele, Joost", &
3750 : "VL John Wiley & Sons, Ltd", &
3751 : "SN 9781118670712", &
3752 : "UR https://doi.org/10.1002/9781118670712.ch8", &
3753 : "DO 10.1002/9781118670712.ch8", &
3754 : "BP 173", &
3755 : "EP 190", &
3756 : "SO Electronic Structure Calculations on Graphics Processing Units", &
3757 : "PY 2016", &
3758 : "ER "), &
3759 8392 : DOI="10.1002/9781118670712.ch8")
3760 :
3761 : CALL add_reference(key=Schran2020a, ISI_record=s2a( &
3762 : "PT J", &
3763 : "AU Schran, C", &
3764 : " Behler, J", &
3765 : " Marx, D", &
3766 : "TI Automated Fitting of Neural Network Potentials", &
3767 : " at Coupled Cluster Accuracy: Protonated Water Clusters", &
3768 : " as Testing Ground", &
3769 : "SO Journal of Chemical Theory and Computation", &
3770 : "PY 2020", &
3771 : "VL 16", &
3772 : "IS 1", &
3773 : "ER"), &
3774 8392 : DOI="10.1021/acs.jctc.9b00805")
3775 :
3776 : CALL add_reference(key=Schran2020b, ISI_record=s2a( &
3777 : "PT J", &
3778 : "AU Schran, C", &
3779 : " Brezina, K", &
3780 : " Marsalek, O", &
3781 : "TI Committee neural network potentials control", &
3782 : " generalization errors and enable active learning", &
3783 : "SO JOURNAL OF CHEMICAL PHYSICS", &
3784 : "PY 2020", &
3785 : "VL 153", &
3786 : "IS 10", &
3787 : "ER"), &
3788 8392 : DOI="10.1063/5.0016004")
3789 :
3790 : CALL add_reference(key=Behler2007, ISI_record=s2a( &
3791 : "AU Behler, J", &
3792 : " Parrinello, M", &
3793 : "TI Generalized neural-network representation of high-dimensional potential-energy surfaces", &
3794 : "SO PHYSICAL REVIEW LETTERS", &
3795 : "PY 2007", &
3796 : "VL 98", &
3797 : "IS 14", &
3798 : "AR 146401", &
3799 : "ER"), &
3800 8392 : DOI="10.1103/PhysRevLett.98.146401")
3801 :
3802 : CALL add_reference(key=Behler2011, ISI_record=s2a( &
3803 : "AU Behler, J", &
3804 : "TI Atom-centered symmetry functions for constructing high-dimensional neural network potentials ", &
3805 : "SO JOURNAL OF CHEMICAL PHYSICS", &
3806 : "PY 2011", &
3807 : "VL 134", &
3808 : "IS 7", &
3809 : "ER"), &
3810 8392 : DOI="10.1063/1.3553717")
3811 :
3812 : CALL add_reference(key=Lu2004, ISI_record=s2a( &
3813 : "PT J", &
3814 : "AU Lu, WC", &
3815 : " Wang, CZ", &
3816 : " Schmidt, MW", &
3817 : " Bytautas, L", &
3818 : " Ho, KM", &
3819 : " Ruedenberg, K", &
3820 : "AF Lu, WC", &
3821 : " Wang, CZ", &
3822 : " Schmidt, MW", &
3823 : " Bytautas, L", &
3824 : " Ho, KM", &
3825 : " Ruedenberg, K", &
3826 : "TI Molecule intrinsic minimal basis sets. I. Exact resolution of ab initio", &
3827 : " optimized molecular orbitals in terms of deformed atomic minimal-basis", &
3828 : " orbitals", &
3829 : "SO JOURNAL OF CHEMICAL PHYSICS", &
3830 : "SN 0021-9606", &
3831 : "EI 1089-7690", &
3832 : "PD FEB 8", &
3833 : "VL 120", &
3834 : "IS 6", &
3835 : "BP 2629", &
3836 : "EP 2637", &
3837 : "PY 2004"), &
3838 8392 : DOI="10.1063/1.1638731")
3839 : CALL add_reference(key=Migliore2009, ISI_record=s2a( &
3840 : "AU Migliore, A", &
3841 : "TI Full-electron calculation of effective electronic couplings and", &
3842 : " excitation energies of charge transfer states: Application to hole", &
3843 : " transfer in DNA pi-stacks", &
3844 : "SO The Journal of Chemical Physics", &
3845 : "PY 2009", &
3846 : "VL 131", &
3847 : "IS 11", &
3848 : "ER"), &
3849 8392 : DOI="10.1063/1.3232007")
3850 :
3851 : CALL add_reference(key=Mavros2015, ISI_record=s2a( &
3852 : "AU Mavros, MG", &
3853 : " Van Voorhis, T", &
3854 : "TI Communication: CDFT-CI couplings can be unreliable when there ", &
3855 : " is fractional charge transfer", &
3856 : "SO The Journal of Chemical Physics", &
3857 : "PY 2015", &
3858 : "VL 143", &
3859 : "IS 23", &
3860 : "ER"), &
3861 8392 : DOI="10.1063/1.4938103")
3862 :
3863 : CALL add_reference(key=Becke1988b, ISI_record=s2a( &
3864 : "AU Becke, AD", &
3865 : "TI A multicenter numerical integration scheme for polyatomic molecules", &
3866 : "SO JOURNAL OF CHEMICAL PHYSICS", &
3867 : "PY 1988", &
3868 : "BP 2547", &
3869 : "EP 2553", &
3870 : "VL 88", &
3871 : "IS 4", &
3872 : "ER"), &
3873 8392 : DOI="10.1063/1.454033")
3874 :
3875 : CALL add_reference(key=Holmberg2017, ISI_record=s2a( &
3876 : "AU Holmberg, N", &
3877 : " Laasonen, K", &
3878 : "TI Efficient Constrained Density Functional Theory Implementation for ", &
3879 : " Simulation of Condensed Phase Electron Transfer Reactions", &
3880 : "SO Journal of Chemical Theory and Computation", &
3881 : "PY 2017", &
3882 : "VL 13", &
3883 : "IS 2", &
3884 : "ER"), &
3885 8392 : DOI="10.1021/acs.jctc.6b01085")
3886 :
3887 : CALL add_reference(key=Marek2014, ISI_record=s2a( &
3888 : "AU Marek, A", &
3889 : " Blum, V", &
3890 : " Johanni, R", &
3891 : " Havu, V", &
3892 : " Lang, B", &
3893 : " Auckenthaler, T", &
3894 : " Heinecke, A", &
3895 : " Bungartz, H", &
3896 : " Lederer, H", &
3897 : "TI The ELPA library: scalable parallel eigenvalue solutions for", &
3898 : " electronic structure ", &
3899 : " theory and computational science", &
3900 : "SO Journal of Physics: Condensed Matter", &
3901 : "PY 2014", &
3902 : "VL 26", &
3903 : "IS 21", &
3904 : "ER"), &
3905 8392 : DOI="10.1088/0953-8984/26/21/213201")
3906 :
3907 : CALL add_reference(key=VanVoorhis2015, ISI_record=s2a( &
3908 : "AU VanVoorhis, T", &
3909 : " Welborn, M", &
3910 : " Chen, J", &
3911 : " Wang, L", &
3912 : "TI Why many semiempirical molecular orbital", &
3913 : " fail for liquid water and how to fix them", &
3914 : "SO Journal of Computational Chemistry", &
3915 : "PY 2015", &
3916 : "VL 36", &
3917 : "IS 12", &
3918 : "ER"), &
3919 8392 : DOI="10.1002/jcc.23887")
3920 :
3921 : CALL add_reference(key=Stoychev2016, ISI_record=s2a( &
3922 : "AU Stoychev, Georgi L.", &
3923 : " Auer, Alexander A.", &
3924 : " Neese, Frank", &
3925 : "TI Automatic Generation of Auxiliary Basis Sets", &
3926 : "SO Journal of Chemical Theory and Computation", &
3927 : "PY 2017", &
3928 : "VL 13", &
3929 : "IS 2", &
3930 : "BP 554", &
3931 : "EP 562", &
3932 : "ER"), &
3933 8392 : DOI="10.1021/acs.jctc.6b01041")
3934 :
3935 : CALL add_reference(key=Kondov2007, ISI_record=s2a( &
3936 : "AU Kondov, Ivan", &
3937 : " Cizek, Martin", &
3938 : " Benesch, Claudia", &
3939 : " Wang, Haobin", &
3940 : " Thoss, Michael", &
3941 : "TI Quantum dynamics of photoinduced electron-transfer reactions in", &
3942 : " dye-semiconductor systems: First-principles description and ", &
3943 : " application to coumarin 343-TiO2", &
3944 : "SO Journal of Physical Chemistry C", &
3945 : "PY 2007", &
3946 : "VL 111", &
3947 : "IS 32", &
3948 : "BP 11970", &
3949 : "EP 11981", &
3950 : "ER"), &
3951 8392 : DOI="10.1021/jp072217m")
3952 :
3953 : CALL add_reference(key=Futera2017, ISI_record=s2a( &
3954 : "AU Futera, Zdenek", &
3955 : " Blumberger, Jochen", &
3956 : "TI Electronic Couplings for Charge Transfer across Molecule/Metal and", &
3957 : " Molecule/Semiconductor Interfaces: Performance of the Projector ", &
3958 : " Operator-Based Diabatization Approach", &
3959 : "SO Journal Physical Chemistry C", &
3960 : "PY 2017", &
3961 : "VL 121", &
3962 : "IS 36", &
3963 : "BP 19677", &
3964 : "EP 19689", &
3965 : "ER"), &
3966 8392 : DOI="10.1021/acs.jpcc.7b06566")
3967 :
3968 : CALL add_reference(key=Bailey2006, ISI_record=s2a( &
3969 : "PT J", &
3970 : "AU Rocha, AR", &
3971 : " Garcia-Suarez, VM", &
3972 : " Bailey, S", &
3973 : " Lambert, C", &
3974 : " Ferrer, J", &
3975 : " Sanvito, S", &
3976 : "TI Spin and molecular electronics in atomically generated orbital landscapes", &
3977 : "SO PHYSICAL REVIEW B", &
3978 : "PY 2006", &
3979 : "VL 73", &
3980 : "AR 085414", &
3981 : "ER"), &
3982 8392 : DOI="10.1103/PhysRevB.73.085414")
3983 :
3984 : CALL add_reference(key=Papior2017, ISI_record=s2a( &
3985 : "PT J", &
3986 : "AU Papior, N", &
3987 : " Lorente, N", &
3988 : " Frederiksen, T", &
3989 : " Garcia, A", &
3990 : " Brandbyge, M", &
3991 : "AF Papior, Nick", &
3992 : " Lorente, Nicolas", &
3993 : " Frederiksen, Thomas", &
3994 : " Garcia, Alberto", &
3995 : " Brandbyge, Mads", &
3996 : "TI Improvements on non-equilibrium and transport Green function techniques", &
3997 : "SO COMPUTER PHYSICS COMMUNICATIONS", &
3998 : "PY 2017", &
3999 : "VL 212", &
4000 : "BP 8", &
4001 : "EP 24", &
4002 : "ER"), &
4003 8392 : DOI="10.1016/j.cpc.2016.09.022")
4004 :
4005 : CALL add_reference(key=Brieuc2016, ISI_record=s2a( &
4006 : "AU Brieuc, F", &
4007 : " Dammak, H", &
4008 : " Hayoun, M", &
4009 : "TI Quantum thermal Bath for Path Integral Molecular Dynamics Simulation", &
4010 : "SO Journal of Chemical Theory and Computation", &
4011 : "SN 1351-1359", &
4012 : "PY 2016", &
4013 : "VL 12", &
4014 : "ER"), &
4015 8392 : DOI="10.1021/acs.jctc.5b01146")
4016 :
4017 : CALL add_reference(key=Huang2011, ISI_record=s2a( &
4018 : "AU Huang, C", &
4019 : " Pavone, M", &
4020 : " Carter, EA", &
4021 : "TI Quantum mechanical embedding theory based on a unique"// &
4022 : " embedding potential", &
4023 : "SO Journal of Chemical Physics", &
4024 : "AR 154110", &
4025 : "PY 2011", &
4026 : "VL 134", &
4027 : "ER"), &
4028 8392 : DOI="10.1063/1.3577516")
4029 :
4030 : CALL add_reference(key=Heaton_Burgess2007, ISI_record=s2a( &
4031 : "AU Heaton-Burgess, T.", &
4032 : " Bulat, FA", &
4033 : " Yang, WT", &
4034 : "TI Optimized effective potentials in finite basis sets", &
4035 : "SO PHYSICAL REVIEW LETTERS", &
4036 : "PY 2007", &
4037 : "VL 98", &
4038 : "IS 25", &
4039 : "AR 256401 ", &
4040 : "ER"), &
4041 8392 : DOI="10.1103/PhysRevLett.98.256401")
4042 :
4043 : CALL add_reference(key=Scheiber2018, ISI_record=s2a( &
4044 : "AU Scheiber, H", &
4045 : " Shi, Y", &
4046 : " Khaliullin, RZ", &
4047 : "AF Scheiber, Hayden", &
4048 : " Shi, Yifei", &
4049 : " Khaliullin, Rustam Z.", &
4050 : "TI Compact orbitals enable low-cost linear-scaling ab initio", &
4051 : " molecular dynamics for weakly-interacting systems", &
4052 : "SO The Journal of Chemical Physics", &
4053 : "PD JUN 21", &
4054 : "PY 2018", &
4055 : "VL 148", &
4056 : "AR 231103", &
4057 : "DI 10.1063/1.5029939", &
4058 : "ER"), &
4059 8392 : DOI="10.1063/1.5029939")
4060 :
4061 : CALL add_reference(key=Schuett2018, ISI_record=s2a( &
4062 : "AU Schuett, O", &
4063 : " VandeVondele, J", &
4064 : "AF Schuett, Ole", &
4065 : " VandeVondele, Joost", &
4066 : "TI Machine Learning Adaptive Basis Sets for Efficient Large Scale", &
4067 : " Density Functional Theory Simulation", &
4068 : "SO Journal of Chemical Theory and Computation", &
4069 : "SN 1549-9618", &
4070 : "PY 2018", &
4071 : "VL 14", &
4072 : "DI 10.1021/acs.jctc.8b00378", &
4073 : "ER"), &
4074 8392 : DOI="10.1021/acs.jctc.8b00378")
4075 :
4076 : CALL add_reference(key=Holmberg2018, ISI_record=s2a( &
4077 : "AU Holmberg, Nico", &
4078 : " Laasonen, Kari", &
4079 : "AF Holmberg, Nico", &
4080 : " Laasonen, Kari", &
4081 : "TI Diabatic model for electrochemical hydrogen evolution based on", &
4082 : " constrained DFT", &
4083 : " configuration interaction", &
4084 : "SO The Journal of Chemical Physics", &
4085 : "SN 0021-9606", &
4086 : "PY 2018", &
4087 : "VL 149", &
4088 : "IS 10", &
4089 : "AR 104702", &
4090 : "DI 10.1063/1.5038959", &
4091 : "ER"), &
4092 8392 : DOI="10.1063/1.5038959")
4093 :
4094 : CALL add_reference(key=Togo2018, ISI_record=s2a( &
4095 : "AU Togo, Atsushi", &
4096 : " Tanaka, Isao", &
4097 : "AF Togo, Atsushi", &
4098 : " Tanaka, Isao", &
4099 : "TI Spglib : a software library for crystal symmetry search", &
4100 : "SO arXiv", &
4101 : "PY 2018", &
4102 : "AR 1808.01590 ", &
4103 : "ER"), &
4104 8392 : DOI="xxx")
4105 :
4106 : CALL add_reference(key=Staub2019, ISI_record=s2a( &
4107 : "AU Staub, R", &
4108 : " Iannuzzi, M", &
4109 : " Khaliullin, RZ", &
4110 : " Steinmann, SN", &
4111 : "AF Staub, Ruben", &
4112 : " Iannuzzi, Marcella", &
4113 : " Khaliullin, Rustam Z.", &
4114 : " Steinmann, Stephan N.", &
4115 : "TI Energy Decomposition Analysis for Metal Surface-Adsorbate Interactions", &
4116 : " by Block Localized Wave Functions", &
4117 : "SO Journal of Chemical Theory and Computation", &
4118 : "SN 1549-9618", &
4119 : "PY 2019", &
4120 : "VL 15", &
4121 : "DI 10.1021/acs.jctc.8b00957", &
4122 : "ER"), &
4123 8392 : DOI="10.1021/acs.jctc.8b00957")
4124 :
4125 : CALL add_reference(key=Clabaut2020, ISI_record=s2a( &
4126 : "AU Clabaut, P", &
4127 : " Fleurat-Lessard, P", &
4128 : " Michel, C", &
4129 : " Steinmann, SN", &
4130 : "AF Clabaut, P", &
4131 : " Fleurat-Lessard, P", &
4132 : " Michel, C", &
4133 : " Steinmann, SN", &
4134 : "TI Ten Facets, One Force Field: The GAL19 Force Field for Water-Noble Metal Interfaces", &
4135 : "SO Journal of Chemical Theory and Computation", &
4136 : "SN None", &
4137 : "PY 2020", &
4138 : "VL None", &
4139 : "DI 10.1021/acs.jctc.0c00091", &
4140 : "ER"), &
4141 8392 : DOI="10.1021/acs.jctc.0c00091")
4142 :
4143 : CALL add_reference(key=Clabaut2021, ISI_record=s2a( &
4144 : "AU Clabaut, P", &
4145 : "AF Clabaut, P", &
4146 : "TI Ph.D. Solvation and adsorptions at the solid/water interface : Developments and applications", &
4147 : "SO ", &
4148 : "SN None", &
4149 : "PY 2021", &
4150 : "VL None", &
4151 : "DI None", &
4152 : "ER"), &
4153 8392 : DOI="None")
4154 :
4155 : CALL add_reference(key=Richters2018, ISI_record=s2a( &
4156 : "AU Richters, D", &
4157 : " Lass, M", &
4158 : " Walther, A", &
4159 : " Plessl, C", &
4160 : " Kuehne, T D", &
4161 : "TI A General Algorithm to Calculate the Inverse Principal p-th Root of ", &
4162 : " Symmetric Positive Definite Matrices", &
4163 : "SO Communications in Computational Physics", &
4164 : "SN 1991-7120", &
4165 : "J9 J COMPUT CHEM", &
4166 : "JI Commun. Comput. Phys.", &
4167 : "PD OCT", &
4168 : "PY 2018", &
4169 : "VL 25", &
4170 : "IS 2", &
4171 : "BP 564", &
4172 : "EP 585", &
4173 : "ER"), &
4174 8392 : DOI="10.4208/cicp.OA-2018-0053")
4175 :
4176 : CALL add_reference(key=Kruse2012, ISI_record=s2a( &
4177 : "AU Kruse,Holger", &
4178 : " Grimme,Stefan", &
4179 : "AF Kruse,Holger", &
4180 : " Grimme,Stefan", &
4181 : "TI A geometrical correction for the inter- and intra-molecular", &
4182 : " basis set superposition error in Hartree-Fock and density functional", &
4183 : " theory calculations for large systems", &
4184 : "SO The Journal of Chemical Physics", &
4185 : "SN 0021-9606", &
4186 : "PY 2012", &
4187 : "VL 136", &
4188 : "IS 15", &
4189 : "AR 154101", &
4190 : "DI 10.1063/1.3700154", &
4191 : "ER"), &
4192 8392 : DOI="10.1063/1.3700154")
4193 :
4194 : CALL add_reference(key=Ren2011, ISI_record=s2a( &
4195 : "AU Ren,Xinguo", &
4196 : " Tkatchenko,Aleksandre", &
4197 : " Rinke,Patrick", &
4198 : " Scheffler,Matthias", &
4199 : "TI Beyond the Random-Phase Approximation for the Electron Correlation Energy: ", &
4200 : " The Importance of Single Excitations", &
4201 : "SO PHYSICAL REVIEW LETTERS", &
4202 : "PY 2011", &
4203 : "VL 106", &
4204 : "IS 15", &
4205 : "BP 153003", &
4206 : "ER"), &
4207 8392 : DOI="10.1103/PhysRevLett.106.153003")
4208 :
4209 : CALL add_reference(key=Ren2013, ISI_record=s2a( &
4210 : "AU Ren,Xinguo", &
4211 : " Rinke,Patrick", &
4212 : " Scuseria,Gustavo", &
4213 : " Scheffler,Matthias", &
4214 : "TI Renormalized second-order perturbation theory for the ", &
4215 : " electron correlation energy: Concept, implementation, and benchmarks", &
4216 : "SO PHYSICAL REVIEW B", &
4217 : "PY 2013", &
4218 : "VL 88", &
4219 : "IS 3", &
4220 : "BP 035120", &
4221 : "ER"), &
4222 8392 : DOI="10.1103/PhysRevB.88.035120")
4223 :
4224 : CALL add_reference(key=Martin2003, ISI_record=s2a( &
4225 : "AU Martin,Richard L.", &
4226 : "AF Martin,Richard L.Holger", &
4227 : "TI Natural transition orbitals", &
4228 : "SO The Journal of Chemical Physics", &
4229 : "PY 2003", &
4230 : "VL 118", &
4231 : "IS 11", &
4232 : "BP 4775", &
4233 : "EP 4777", &
4234 : "DI 10.1063/1.1558471", &
4235 : "ER"), &
4236 8392 : DOI="10.1063/1.1558471")
4237 :
4238 : CALL add_reference(key=Cohen2000, ISI_record=s2a( &
4239 : "AU Cohen, Morrel H.", &
4240 : " Frydel, Derek", &
4241 : " Burke, Kieron", &
4242 : " Engel, Eberhard", &
4243 : "AF Cohen, Morrel H.", &
4244 : " Frydel, Derek", &
4245 : " Burke, Kieron", &
4246 : " Engel, Eberhard", &
4247 : "TI Total energy density as an interpretative tool", &
4248 : "SO The Journal of Chemical Physics", &
4249 : "PY 2000", &
4250 : "VL 113", &
4251 : "BP 2990", &
4252 : "DI 10.1063/1.1286805", &
4253 : "ER"), &
4254 8392 : DOI="10.1063/1.1286805")
4255 :
4256 : CALL add_reference(key=Rogers2002, ISI_record=s2a( &
4257 : "AU Rogers, Christopher L.", &
4258 : " Rappe, Andrew M.", &
4259 : "TI Geometric formulation of quantum stress fields", &
4260 : "SO PHYSICAL REVIEW B", &
4261 : "DT Article", &
4262 : "PY 2002", &
4263 : "VL 65", &
4264 : "AR 224117", &
4265 : "DI 10.1103/PhysRevB.65.224117", &
4266 : "ER"), &
4267 8392 : DOI="10.1103/PhysRevB.65.224117")
4268 :
4269 : CALL add_reference(key=Cohen2000, ISI_record=s2a( &
4270 : "AU Cohen, Morrel H.", &
4271 : " Frydel, Derek", &
4272 : " Burke, Kieron", &
4273 : " Engel, Eberhard", &
4274 : "AF Cohen, Morrel H.", &
4275 : " Frydel, Derek", &
4276 : " Burke, Kieron", &
4277 : " Engel, Eberhard", &
4278 : "TI Total energy density as an interpretative tool", &
4279 : "SO The Journal of Chemical Physics", &
4280 : "PY 2000", &
4281 : "VL 113", &
4282 : "BP 2990", &
4283 : "DI 10.1063/1.1286805", &
4284 : "ER"), &
4285 8392 : DOI="10.1063/1.1286805")
4286 :
4287 : CALL add_reference(key=Rogers2002, ISI_record=s2a( &
4288 : "AU Rogers, Christopher L.", &
4289 : " Rappe, Andrew M.", &
4290 : "TI Geometric formulation of quantum stress fields", &
4291 : "SO PHYSICAL REVIEW B", &
4292 : "DT Article", &
4293 : "PY 2002", &
4294 : "VL 65", &
4295 : "AR 224117", &
4296 : "DI 10.1103/PhysRevB.65.224117", &
4297 : "ER"), &
4298 8392 : DOI="10.1103/PhysRevB.65.224117")
4299 :
4300 : CALL add_reference(key=Cohen2000, ISI_record=s2a( &
4301 : "AU Cohen, Morrel H.", &
4302 : " Frydel, Derek", &
4303 : " Burke, Kieron", &
4304 : " Engel, Eberhard", &
4305 : "AF Cohen, Morrel H.", &
4306 : " Frydel, Derek", &
4307 : " Burke, Kieron", &
4308 : " Engel, Eberhard", &
4309 : "TI Total energy density as an interpretative tool", &
4310 : "SO The Journal of Chemical Physics", &
4311 : "PY 2000", &
4312 : "VL 113", &
4313 : "BP 2990", &
4314 : "DI 10.1063/1.1286805", &
4315 : "ER"), &
4316 8392 : DOI="10.1063/1.1286805")
4317 :
4318 : CALL add_reference(key=Rogers2002, ISI_record=s2a( &
4319 : "AU Rogers, Christopher L.", &
4320 : " Rappe, Andrew M.", &
4321 : "TI Geometric formulation of quantum stress fields", &
4322 : "SO PHYSICAL REVIEW B", &
4323 : "DT Article", &
4324 : "PY 2002", &
4325 : "VL 65", &
4326 : "AR 224117", &
4327 : "DI 10.1103/PhysRevB.65.224117", &
4328 : "ER"), &
4329 8392 : DOI="10.1103/PhysRevB.65.224117")
4330 :
4331 : CALL add_reference(key=Filippetti2000, ISI_record=s2a( &
4332 : "AU Filippetti, Alessio", &
4333 : " Fiorentini, Vincenzo", &
4334 : "TI Theory and applications of the stress density", &
4335 : "SO PHYSICAL REVIEW B", &
4336 : "DT Article", &
4337 : "PY 2000", &
4338 : "VL 61", &
4339 : "BP 8433", &
4340 : "ER"), &
4341 8392 : DOI="10.1103/PhysRevB.61.8433")
4342 :
4343 : CALL add_reference(key=Limpanuparb2011, ISI_record=s2a( &
4344 : "AU Limpanuparb, Taweetham", &
4345 : " Gill, Peter M. W.", &
4346 : "TI Resolutions of the Coulomb Operator: V. The Long-Range Ewald Operator", &
4347 : "SO Journal of Chemical Theory and Computation", &
4348 : "DT Article", &
4349 : "PY 2011", &
4350 : "VL 7", &
4351 : "JO J. Chem. Theory Comput.", &
4352 : "SP 2353", &
4353 : "EP 2357", &
4354 : "VL 7", &
4355 : "IS 8", &
4356 : "PB American Chemical Society", &
4357 : "SN 1549-9618", &
4358 : "ER"), &
4359 8392 : DOI="10.1021/ct200305n")
4360 :
4361 : CALL add_reference(key=Yin2017, ISI_record=s2a( &
4362 : "AU Yin, Wen-Jin", &
4363 : " Krack, Matthias", &
4364 : " Li, Xibo", &
4365 : " Chen, Li-Zhen", &
4366 : " Liu, Li-Min", &
4367 : "TI Periodic continuum solvation model integrated with first-principles", &
4368 : " calculations for solid surfaces", &
4369 : "SO Prog. Nat. Sci.", &
4370 : "PY 2017", &
4371 : "VL 27", &
4372 : "IS 2", &
4373 : "BP 283", &
4374 : "EP 288", &
4375 : "ER"), &
4376 8392 : DOI="10.1016/j.pnsc.2017.03.003")
4377 :
4378 : CALL add_reference(key=Goerigk2017, ISI_record=s2a( &
4379 : "TY JOUR", &
4380 : "TI A look at the density functional theory zoo with the advanced GMTKN55 database ", &
4381 : " for general main group thermochemistry, kinetics and noncovalent interactions", &
4382 : "AU Goerigk, Lars", &
4383 : " Hansen, Andreas", &
4384 : " Bauer, Christoph", &
4385 : " Ehrlich, Stephan", &
4386 : " Najibi, Asim", &
4387 : " Grimme, Stefan", &
4388 : "PY 2017", &
4389 : "SP 32184", &
4390 : "EP 32215", &
4391 : "JF Physical Chemistry Chemical Physics", &
4392 : "JO Phys. Chem. Chem. Phys.", &
4393 : "VL 19", &
4394 : "IS 48", &
4395 : "PB The Royal Society of Chemistry", &
4396 : "SN 1463-9076", &
4397 : "DO 10.1039/C7CP04913G", &
4398 : "M3 10.1039/C7CP04913G", &
4399 : "UR - http://dx.doi.org/10.1039/C7CP04913G", &
4400 : "ER"), &
4401 8392 : DOI="10.1039/C7CP04913G")
4402 :
4403 : CALL add_reference(key=Wilhelm2016a, ISI_record=s2a( &
4404 : "PT J", &
4405 : "AU Wilhelm, J", &
4406 : " Del Ben, M", &
4407 : " Hutter, J", &
4408 : "AF Wilhelm, Jan", &
4409 : " Del Ben, Mauro", &
4410 : " Hutter, Juerg", &
4411 : "TI GW in the Gaussian and plane waves scheme with application to linear acenes", &
4412 : "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
4413 : "PD FEB", &
4414 : "BP 3623", &
4415 : "EP 3635", &
4416 : "PY 2016", &
4417 : "VL 12", &
4418 : "DI 10.1021/acs.jctc.6b00380", &
4419 : "ER"), &
4420 8392 : DOI="10.1021/acs.jctc.6b00380")
4421 :
4422 : CALL add_reference(key=Wilhelm2016b, ISI_record=s2a( &
4423 : "PT J", &
4424 : "AU Wilhelm, J", &
4425 : " Seewald, P", &
4426 : " Del Ben, M", &
4427 : " Hutter, J", &
4428 : "AF Wilhelm, Jan", &
4429 : " Seewald, Patrick", &
4430 : " Del Ben, Mauro", &
4431 : " Hutter, Juerg", &
4432 : "TI Large-Scale Cubic-Scaling Random Phase Approximation Correlation", &
4433 : "Energy Calculations Using a Gaussian Basis", &
4434 : "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
4435 : "PD FEB", &
4436 : "BP 5851", &
4437 : "EP 5859", &
4438 : "PY 2016", &
4439 : "VL 12", &
4440 : "DI 10.1021/acs.jctc.6b00840", &
4441 : "ER"), &
4442 8392 : DOI="10.1021/acs.jctc.6b00840")
4443 :
4444 : CALL add_reference(key=Wilhelm2017, ISI_record=s2a( &
4445 : "PT J", &
4446 : "AU Wilhelm, J", &
4447 : " Hutter, J", &
4448 : "AF Wilhelm, Jan", &
4449 : " Hutter, Juerg", &
4450 : "TI Periodic GW calculations in the Gaussian and plane-waves scheme", &
4451 : "SO PHYSICAL REVIEW B", &
4452 : "PD FEB", &
4453 : "BP 235123", &
4454 : "PY 2017", &
4455 : "VL 95", &
4456 : "DI 10.1103/PhysRevB.95.235123", &
4457 : "ER"), &
4458 8392 : DOI="10.1103/PhysRevB.95.235123")
4459 :
4460 : CALL add_reference(key=Wilhelm2018, ISI_record=s2a( &
4461 : "PT J", &
4462 : "AU Wilhelm, J", &
4463 : " Golze, D", &
4464 : " Talirz, L", &
4465 : " Hutter, J", &
4466 : " Pignedoli, CA", &
4467 : "AF Wilhelm, Jan", &
4468 : " Golze, Dorothea", &
4469 : " Talirz, Leopold", &
4470 : " Hutter, Juerg", &
4471 : " Pignedoli, Carlo A.", &
4472 : "TI Toward GW calculations on thousands of atoms", &
4473 : "SO JOURNAL OF PHYSICAL CHEMISTRY LETTERS", &
4474 : "PD FEB", &
4475 : "BP 306", &
4476 : "EP 312", &
4477 : "PY 2018", &
4478 : "VL 9", &
4479 : "DI 10.1021/acs.jpclett.7b02740", &
4480 : "ER"), &
4481 8392 : DOI="10.1021/acs.jpclett.7b02740")
4482 :
4483 : CALL add_reference(key=Wilhelm2021, ISI_record=s2a( &
4484 : "PT J", &
4485 : "AU Wilhelm, J", &
4486 : " Seewald, P", &
4487 : " Golze, D", &
4488 : "AF Wilhelm, Jan", &
4489 : " Seewald, Patrick", &
4490 : " Golze, Dorothea", &
4491 : "TI Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene Nanosheets", &
4492 : "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
4493 : "PD FEB", &
4494 : "BP 1662", &
4495 : "EP 1677", &
4496 : "PY 2021", &
4497 : "VL 9", &
4498 : "DI 10.1021/acs.jctc.0c01282", &
4499 : "ER"), &
4500 8392 : DOI="10.1021/acs.jctc.0c01282")
4501 :
4502 : CALL add_reference(key=Lass2018, ISI_record=s2a( &
4503 : "PT C", &
4504 : "AU Lass, M", &
4505 : " Mohr, S", &
4506 : " Wiebeler, H", &
4507 : " Kuehne, TD", &
4508 : " Plessl, C", &
4509 : "TI A Massively Parallel Algorithm for the Approximate Calculation of ", &
4510 : " Inverse P-Th Roots of Large Sparse Matrices", &
4511 : "SO Proceedings of the Platform for Advanced Scientific Computing (PASC)", &
4512 : " Conference", &
4513 : "PY 2018", &
4514 : "DI 10.1145/3218176.3218231", &
4515 : "PI New York, NY, USA", &
4516 : "ER"), &
4517 8392 : DOI="10.1145/3218176.3218231")
4518 :
4519 : CALL add_reference(key=cp2kqs2020, ISI_record=s2a( &
4520 : "TY JOUR", &
4521 : "PT J", &
4522 : "AU Kuehne,Thomas D.", &
4523 : " Iannuzzi,Marcella", &
4524 : " Del Ben,Mauro", &
4525 : " Rybkin,Vladimir V.", &
4526 : " Seewald,Patrick", &
4527 : " Stein,Frederick", &
4528 : " Laino,Teodoro", &
4529 : " Khaliullin,Rustam Z.", &
4530 : " Schuett,Ole", &
4531 : " Schiffmann,Florian", &
4532 : " Golze,Dorothea", &
4533 : " Wilhelm,Jan", &
4534 : " Chulkov,Sergey", &
4535 : " Bani-Hashemian,Mohammad Hossein", &
4536 : " Weber,Valery", &
4537 : " Borstnik,Urban", &
4538 : " Taillefumier,Mathieu", &
4539 : " Jakobovits,Alice Shoshana", &
4540 : " Lazzaro,Alfio", &
4541 : " Pabst,Hans", &
4542 : " Mueller,Tiziano", &
4543 : " Schade,Robert", &
4544 : " Guidon,Manuel", &
4545 : " Andermatt,Samuel", &
4546 : " Holmberg,Nico", &
4547 : " Schenter,Gregory K.", &
4548 : " Hehn,Anna", &
4549 : " Bussy,Augustin", &
4550 : " Belleflamme,Fabian", &
4551 : " Tabacchi,Gloria", &
4552 : " Gloess,Andreas", &
4553 : " Lass,Michael", &
4554 : " Bethune,Iain", &
4555 : " Mundy,Christopher J.", &
4556 : " Plessl,Christian", &
4557 : " Watkins,Matt", &
4558 : " VandeVondele,Joost", &
4559 : " Krack,Matthias", &
4560 : " Hutter,Juerg", &
4561 : "TI CP2K: An electronic structure and molecular dynamics software package - ", &
4562 : " Quickstep: Efficient and accurate electronic structure calculations", &
4563 : "SO The Journal of Chemical Physics", &
4564 : "JF The Journal of Chemical Physics", &
4565 : "JO J. Chem. Phys.", &
4566 : "SN 0021-9606", &
4567 : "IS 19", &
4568 : "PY 2020", &
4569 : "VL 152", &
4570 : "SP 194103", &
4571 : "DI 10.1063/5.0007045", &
4572 : "PB American Institute of Physics", &
4573 : "ER"), &
4574 8392 : DOI="10.1063/5.0007045")
4575 :
4576 : CALL add_reference(key=Rycroft2009, ISI_record=s2a( &
4577 : "TY JOUR", &
4578 : "PT J", &
4579 : "AU Rycroft, Chris H", &
4580 : "TI VORO++: A three-dimensional Voronoi cell library in C++", &
4581 : "SO Chaos: An Interdisciplinary Journal of Nonlinear Science", &
4582 : "JF Chaos: An Interdisciplinary Journal of Nonlinear Science", &
4583 : "JO Chaos", &
4584 : "SN 1054-1500", &
4585 : "IS 4", &
4586 : "PY 2009", &
4587 : "VL 19", &
4588 : "SP 041111", &
4589 : "DI 10.1063/1.3215722", &
4590 : "PB American Institute of Physics", &
4591 : "ER"), &
4592 8392 : DOI="10.1063/1.3215722")
4593 :
4594 : CALL add_reference(key=Thomas2015, ISI_record=s2a( &
4595 : "TY JOUR", &
4596 : "PT J", &
4597 : "AU Thomas, Martin", &
4598 : " Brehm, Martin", &
4599 : " Kirchner, Barbara", &
4600 : "TI Voronoi dipole moments for the simulation of bulk phase vibrational", &
4601 : " spectra", &
4602 : "SO Physical Chemistry Chemical Physics", &
4603 : "JF Physical Chemistry Chemical Physics", &
4604 : "JO Phys. Chem. Chem. Phys.", &
4605 : "SN 1463-9076", &
4606 : "IS 5", &
4607 : "PY 2015", &
4608 : "VL 17", &
4609 : "SP 3207", &
4610 : "EP 3213", &
4611 : "DI 10.1039/C4CP05272B", &
4612 : "PB The Royal Society of Chemistry", &
4613 : "ER"), &
4614 8392 : DOI="10.1039/C4CP05272B")
4615 :
4616 : CALL add_reference(key=Brehm2018, ISI_record=s2a( &
4617 : "TY JOUR", &
4618 : "PT J", &
4619 : "AU Brehm, Martin", &
4620 : " Thomas, Martin", &
4621 : "TI An Efficient Lossless Compression Algorithm for Trajectories of Atom", &
4622 : " Positions and Volumetric Data", &
4623 : "SO Journal of Chemical Information and Modeling", &
4624 : "JF Journal of Chemical Information and Modeling", &
4625 : "JO J. Chem. Inf. Model.", &
4626 : "SN 1549-9596", &
4627 : "IS 10", &
4628 : "PY 2018", &
4629 : "VL 58", &
4630 : "SP 2092", &
4631 : "EP 2107", &
4632 : "DI 10.1021/acs.jcim.8b00501", &
4633 : "PB American Chemical Society", &
4634 : "ER"), &
4635 8392 : DOI="10.1021/acs.jcim.8b00501")
4636 :
4637 : CALL add_reference(key=Brehm2020, ISI_record=s2a( &
4638 : "TY JOUR", &
4639 : "PT J", &
4640 : "AU Brehm, Martin", &
4641 : " Thomas, Martin", &
4642 : " Gehrke, Sascha", &
4643 : " Kirchner, Barbara", &
4644 : "TI TRAVIS - A free analyzer for trajectories from molecular simulation", &
4645 : "SO The Journal of Chemical Physics", &
4646 : "JF The Journal of Chemical Physics", &
4647 : "JO J. Chem. Phys.", &
4648 : "SN 0021-9606", &
4649 : "IS 16", &
4650 : "PY 2020", &
4651 : "VL 152", &
4652 : "SP 164105", &
4653 : "DI 10.1063/5.0005078", &
4654 : "PB American Institute of Physics", &
4655 : "ER"), &
4656 8392 : DOI="10.1063/5.0005078")
4657 :
4658 : CALL add_reference(key=Shigeta2001, ISI_record=s2a( &
4659 : "AU Y. Shigeta", &
4660 : " A. M. Ferreira", &
4661 : " V. G. Zakrzewski", &
4662 : " J. V. Ortiz", &
4663 : "TI Electron propagator calculations with Kohn–Sham reference states", &
4664 : "SO International Journal of Quantum Chemistry", &
4665 : "PY 2001", &
4666 : "VL 85", &
4667 : "IS 4-5", &
4668 : "ER"), &
4669 8392 : DOI="10.1002/qua.1543")
4670 :
4671 : CALL add_reference(key=Bussy2021a, ISI_record=s2a( &
4672 : "TI Efficient and low-scaling linear-response time-dependent density ", &
4673 : " functional theory implementation for core-level spectroscopy of ", &
4674 : " large and periodic systems", &
4675 : "AU Bussy, Augustin", &
4676 : " Hutter, Juerg", &
4677 : "PY 2021", &
4678 : "BP 4736", &
4679 : "EP 4746", &
4680 : "JF Physical Chemistry Chemical Physics", &
4681 : "SO Phys. Chem. Chem. Phys.", &
4682 : "VL 23", &
4683 : "IS 8", &
4684 : "PB The Royal Society of Chemistry", &
4685 : "DI 10.1039/D0CP06164F ", &
4686 : "ER"), &
4687 8392 : DOI="10.1039/D0CP06164F")
4688 :
4689 : CALL add_reference(key=Bussy2021b, ISI_record=s2a( &
4690 : "TI First-principles correction scheme for linear-response time-dependent ", &
4691 : " density functional theory calculations of core electronic states", &
4692 : "AU Bussy, Augustin", &
4693 : " Hutter, Juerg", &
4694 : "PY 2021", &
4695 : "SP 034108", &
4696 : "JF The Journal of Chemical Physics", &
4697 : "SO J. Chem. Phys.", &
4698 : "VL 155", &
4699 : "IS 3", &
4700 : "PB American Institute of Physics", &
4701 : "DI 10.1063/5.0058124 ", &
4702 : "ER"), &
4703 8392 : DOI="10.1063/5.0058124")
4704 :
4705 : CALL add_reference(key=Bussy2023, ISI_record=s2a( &
4706 : "TI Sparse tensor based nuclear gradients for periodic Hartree-Fock ", &
4707 : " and low-scaling correlated wave function methods in the CP2K software ", &
4708 : " package: A massively parallel and GPU accelerated implementation.", &
4709 : "AU Bussy, Augustin", &
4710 : " Schuett, Ole", &
4711 : " Hutter, Juerg", &
4712 : "PY 2023", &
4713 : "SP 164109", &
4714 : "JF The Journal of Chemical Physics", &
4715 : "SO J. Chem. Phys.", &
4716 : "VL 158", &
4717 : "IS 16", &
4718 : "PB American Institute of Physics", &
4719 : "DI 10.1063/5.0144493 ", &
4720 : "ER"), &
4721 8392 : DOI="10.1063/5.0144493")
4722 :
4723 : CALL add_reference(key=Heinecke2016, ISI_record=s2a( &
4724 : "PT S", &
4725 : "AU Heinecke, A", &
4726 : " Henry, G", &
4727 : " Hutchinson, M", &
4728 : " Pabst, H", &
4729 : "TI LIBXSMM: Accelerating Small Matrix Multiplications", &
4730 : " by Runtime Code Generation", &
4731 : "CT SC'16: International Conference for High Performance Computing,", &
4732 : " Networking, Storage, and Analysis", &
4733 : "SO Proceedings of Intl. Supercomputing Conference", &
4734 : "CL Salt Lake City, UT, USA", &
4735 : "PU IEEE", &
4736 : "EI 2167-4337", &
4737 : "UT 16757864", &
4738 : "PY 2016", &
4739 : "BP 981", &
4740 : "EP 991", &
4741 : "DI 10.1109/SC.2016.83", &
4742 : "ER"), &
4743 8392 : DOI="10.1109/SC.2016.83")
4744 :
4745 : CALL add_reference(key=Brehm2021, ISI_record=s2a( &
4746 : "TY JOUR", &
4747 : "PT J", &
4748 : "AU Brehm, Martin", &
4749 : " Thomas, Martin", &
4750 : "TI Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi", &
4751 : " Tessellation of Bulk Phase Simulations", &
4752 : "SO Molecules", &
4753 : "JF Molecules", &
4754 : "JO Molecules", &
4755 : "SN 1420-3049", &
4756 : "IS 7", &
4757 : "PY 2021", &
4758 : "VL 26", &
4759 : "SP 1875", &
4760 : "DI 10.3390/molecules26071875", &
4761 : "PB MDPI", &
4762 : "ER"), &
4763 8392 : DOI="10.3390/molecules26071875")
4764 :
4765 : CALL add_reference(key=Ditler2021, ISI_record=s2a( &
4766 : "TY JOUR", &
4767 : "PT J", &
4768 : "AU Ditler, Edward", &
4769 : " Kumar, Chandan", &
4770 : " Luber, Sandra", &
4771 : "TI Analytic calculation and analysis of atomic polar tensors", &
4772 : " for molecules and materials using the Gaussian and plane waves approach", &
4773 : "SO The Journal of Chemical Physics", &
4774 : "PY 2021", &
4775 : "VL 154", &
4776 : "AR 104121", &
4777 : "DI 10.1063/5.0041056", &
4778 : "ER"), &
4779 8392 : DOI="10.1063/5.0041056")
4780 :
4781 : CALL add_reference(key=Ditler2022, ISI_record=s2a( &
4782 : "TY JOUR", &
4783 : "PT J", &
4784 : "AU Ditler, Edward", &
4785 : " Zimmermann, Tomas", &
4786 : " Kumar, Chandan", &
4787 : " Luber, Sandra", &
4788 : "TI Implementation of Nuclear Velocity Perturbation and Magnetic Field Perturbation", &
4789 : " Theory in CP2K and Their Application to Vibrational Circular Dichroism", &
4790 : "SO The Journal of Chemical Theory and Computation", &
4791 : "PY 2022", &
4792 : "VL 18", &
4793 : "BP 2448", &
4794 : "EP 2461", &
4795 : "DI 10.1021/acs.jctc.2c00006", &
4796 : "ER"), &
4797 8392 : DOI="10.1021/acs.jctc.2c00006")
4798 :
4799 : CALL add_reference(key=Mattiat2019, ISI_record=s2a( &
4800 : "TY JOUR", &
4801 : "PT J", &
4802 : "AU Mattiat, Johann", &
4803 : " Luber, Sandra", &
4804 : "TI Vibrational (resonance) Raman optical activity with real time time dependent", &
4805 : " density functional theory", &
4806 : "SO The Journal of Chemical Physics", &
4807 : "PY 2019", &
4808 : "VL 151", &
4809 : "AR 234110", &
4810 : "DI 10.1063/1.5132294", &
4811 : "ER"), &
4812 8392 : DOI="10.1063/1.5132294")
4813 :
4814 : CALL add_reference(key=Mattiat2022, ISI_record=s2a( &
4815 : "TY JOUR", &
4816 : "PT J", &
4817 : "AU Mattiat, Johann", &
4818 : " Luber, Sandra", &
4819 : "TI Comparison of Length, Velocity, and Symmetric Gauges for the Calculation of", &
4820 : " Absorption and Electric Circular Dichroism Spectra with Real-Time Time-Dependent", &
4821 : " Density Functional Theory", &
4822 : "SO The Journal of Chemical Theory and Computation", &
4823 : "PY 2022", &
4824 : "VL 18", &
4825 : "BP 5513", &
4826 : "EP 5526", &
4827 : "DI 10.1021/acs.jctc.2c00644", &
4828 : "ER"), &
4829 8392 : DOI="10.1021/acs.jctc.2c00644")
4830 :
4831 : CALL add_reference(key=Belleflamme2023, ISI_record=s2a( &
4832 : "TY JOUR", &
4833 : "PT J", &
4834 : "AU Belleflamme, Fabian", &
4835 : " Hehn, Anna", &
4836 : " Iannuzzi, Marcella", &
4837 : " Hutter, Juerg", &
4838 : "TI A variational formulation of the Harris functional as a correction", &
4839 : " to approximate Kohn–Sham density functional theory", &
4840 : "SO The Journal of Chemical Physics", &
4841 : "PY 2023", &
4842 : "VL 158", &
4843 : "AR 054111", &
4844 : "DI 10.1063/5.0122671", &
4845 : "ER"), &
4846 8392 : DOI="10.1063/5.0122671")
4847 :
4848 : CALL add_reference(key=Knizia2013, ISI_record=s2a( &
4849 : "TY JOUR", &
4850 : "PT J", &
4851 : "AU Knizia Gerald", &
4852 : "TI Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum", &
4853 : " Theory and Chemical Concepts", &
4854 : "SO Journal of Chemical Theory and Computation", &
4855 : "PY 2013", &
4856 : "VL 9", &
4857 : "BP 4834", &
4858 : "EP 4843", &
4859 : "DI 10.1021/ct400687b", &
4860 : "ER"), &
4861 8392 : DOI="10.1021/ct400687b")
4862 :
4863 : CALL add_reference(key=Musaelian2023, ISI_record=s2a( &
4864 : "TY JOUR", &
4865 : "PT J", &
4866 : "AU Musaelian, A", &
4867 : " Batzner, S", &
4868 : " Johansson, A", &
4869 : " Sun, L", &
4870 : " Owen, CJ", &
4871 : " Kornbluth, M", &
4872 : " Kozinsky, B", &
4873 : "TI Learning local equivariant representations for large-scale", &
4874 : " atomistic dynamics", &
4875 : "SO Nature Communications", &
4876 : "PY 2023", &
4877 : "VL 14", &
4878 : "AR 579", &
4879 : "ER"), &
4880 8392 : DOI="10.1038/s41467-023-36329-y")
4881 :
4882 : CALL add_reference(key=Eriksen2020, ISI_record=s2a( &
4883 : "TY JOUR", &
4884 : "PT J", &
4885 : "AU Eriksen, JJ", &
4886 : "TI Mean-Field density matrix decompositions", &
4887 : "SO The Journal of Chemical Physics", &
4888 : "PY 2020", &
4889 : "VL 153", &
4890 : "AR 214109", &
4891 : "ER"), &
4892 8392 : DOI="10.1063/5.0030764")
4893 :
4894 : CALL add_reference(key=Graml2024, ISI_record=s2a( &
4895 : "AU Graml, Maximilian", &
4896 : " Zollner, Klaus", &
4897 : " Hernangómez-Pérez, Daniel", &
4898 : " Faria Junior, Paulo Eduardo", &
4899 : " Wilhelm, Jan", &
4900 : "TI Low-scaling GW algorithm applied to twisted transition-metal ", &
4901 : " dichalcogenide heterobilayers", &
4902 : "SO Journal of Chemical Theory and Computation", &
4903 : "PY 2024", &
4904 : "ER"), &
4905 8392 : DOI="10.1021/acs.jctc.3c01230")
4906 :
4907 : CALL add_reference(key=Wang2018, ISI_record=s2a( &
4908 : "TY JOUR", &
4909 : "PT J", &
4910 : "AU Wang, Han", &
4911 : " Zhang, Linfeng", &
4912 : " Han, Jiequn", &
4913 : " E, Weinan", &
4914 : "TI DeePMD-kit: A Deep Learning Package for Many-body", &
4915 : " Potential Energy Representation and Molecular Dynamics", &
4916 : "SO Computer Physics Communications", &
4917 : "JF Computer Physics Communications", &
4918 : "JO Computer Physics Communications", &
4919 : "SN 178-184", &
4920 : "IS 7", &
4921 : "PY 2018", &
4922 : "VL 228", &
4923 : "DI 10.1016/j.cpc.2018.03.016", &
4924 : "ER"), &
4925 8392 : DOI="10.1016/j.cpc.2018.03.016")
4926 :
4927 : CALL add_reference(key=Zeng2023, ISI_record=s2a( &
4928 : "TY JOUR", &
4929 : "PT J", &
4930 : "AU Zeng, Jinzhe", &
4931 : " Zhang, Duo", &
4932 : " Lu, Denghui", &
4933 : " Mo, Pinghui", &
4934 : " Li, Zeyu", &
4935 : " Chen, Yixiao", &
4936 : " Rynik, Marián", &
4937 : " Huang, Li'ang", &
4938 : " Li, Ziyao", &
4939 : " Shi, Shaochen", &
4940 : " Wang, Yingze", &
4941 : " Ye, Haotian", &
4942 : " Tuo, Ping", &
4943 : " Yang, Jiabin", &
4944 : " Ding, Ye", &
4945 : " Li, Yifan", &
4946 : " Tisi, Davide", &
4947 : " Zeng, Qiyu", &
4948 : " Bao, Han", &
4949 : " Xia, Yu", &
4950 : " Huang, Jiameng", &
4951 : " Muraoka, Koki", &
4952 : " Wang, Yibo", &
4953 : " Chang, Junhan", &
4954 : " Yuan, Fengbo", &
4955 : " Bore, Sigbjørn Løland", &
4956 : " Cai, Chun", &
4957 : " Lin, Yinnian", &
4958 : " Wang, Bo", &
4959 : " Xu, Jiayan", &
4960 : " Zhu, Jia-Xin", &
4961 : " Luo, Chenxing", &
4962 : " Zhang, Yuzhi", &
4963 : " Goodall, Rhys E. A.", &
4964 : " Liang, Wenshuo", &
4965 : " Singh, Anurag Kumar", &
4966 : " Yao, Sikai", &
4967 : " Zhang, Jingchao", &
4968 : " Wentzcovitch, Renata", &
4969 : " Han, Jiequn", &
4970 : " Liu, Jie", &
4971 : " Jia, Weile", &
4972 : " York, Darrin M.", &
4973 : " E, Weinan", &
4974 : " Car, Roberto", &
4975 : " Zhang, Linfeng", &
4976 : " Wang, Han", &
4977 : "TI DeePMD-kit v2: A software package for deep potential models", &
4978 : "SO The Journal of Chemical Physics", &
4979 : "JF The Journal of Chemical Physics", &
4980 : "JO The Journal of Chemical Physics", &
4981 : "PY 2023", &
4982 : "VL 159", &
4983 : "DI 10.1063/5.0155600", &
4984 : "ER"), &
4985 8392 : DOI="10.1063/5.0155600")
4986 :
4987 8392 : END SUBROUTINE add_all_references
4988 :
4989 : END MODULE bibliography
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