Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 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 : !> add references here as 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 : !> \author Joost VandeVondele
20 : ! **************************************************************************************************
21 : MODULE bibliography
22 :
23 : USE reference_manager, ONLY: add_reference,&
24 : cite_reference
25 : USE string_utilities, ONLY: s2a
26 : #include "../base/base_uses.f90"
27 :
28 : IMPLICIT NONE
29 :
30 : PRIVATE
31 :
32 : PUBLIC :: cite_reference ! for convenience
33 : PUBLIC :: add_all_references ! f77_interface only
34 :
35 : ! all reference keys
36 : INTEGER, PUBLIC, SAVE :: Richters2018, VandeVondele2005a, VandeVondele2003, &
37 : Laino2005, Laino2006, Goedecker1996, Hartwigsen1998, Krack2005, &
38 : Lippert1997, Lippert1999, Krack2000, Krack2002, Iannuzzi2005, &
39 : Iannuzzi2006, Iannuzzi2007, Toukmaji1996, Martyna1999, &
40 : VandeVondele2005b, Perdew1981, Avezac2005, Porezag1995, &
41 : Seifert1996, Elstner1998, Zhechkov2005, Henkelman1999, Henkelman2014, &
42 : Frigo2005, Nose1984a, Nose1984b, Brelaz1979, Bussi2007, &
43 : Genovese2006, Genovese2007, Evans1983, Minary2003, Byrd1995, &
44 : VandeVondele2007, Ortiz1994, Becke1988, Perdew1996, Zhang1998, &
45 : Perdew2008, Lee1988, Heyd2006, Vydrov2006, Heyd2003, Heyd2004, &
46 : Vosko1980, Aguado2003, Essmann1995, Ewald1921, Darden1993, &
47 : Siepmann1995, Tersoff1988, Tosi1964a, Tosi1964b, Yamada2000, &
48 : Dudarev1997, Dudarev1998, Dewar1977, Dewar1985, Rocha2006, &
49 : Stewart1989, Thiel1992, Repasky2002, Stewart2007, Weber2008, &
50 : Hunt2003, Guidon2008, Elber1987, Jonsson1998, Jonsson2000_1, &
51 : Jonsson2000_2, Wales2004, Stewart1982, E2002, Laino2008, &
52 : Blochl1995, Tao2003, VandeVondele2006, VanVoorhis2015, Hu2007, Grimme2006, &
53 : Branduardi2007, Schenter2008, BeckeRoussel1989, Proynov2007, &
54 : VandenCic2006, Becke1997, Foiles1986, Ricci2003, Kolafa2004, &
55 : Kuhne2007, Kunert2003, Ceriotti2009, ceriotti2009b, Guidon2009, &
56 : BarducBus2008, Grimme2010, Guidon2010, Marques2012, Jones2011, &
57 : Bernstein2009, Bernstein2012, Dick1958, Mitchell1993, &
58 : Devynck2012, VandeVondele2012, Niklasson2003, Shao2003, &
59 : VandeVondele2002, Dion2004, Romanperez2009, DelBen2012, &
60 : Sabatini2013, DelBen2013, Kikuchi2009, Putrino2000, &
61 : Putrino2002, Sebastiani2001, Weber2009, Tran2013, Golze2013, &
62 : Golze2015, Golze2017a, Golze2017b, Tuckerman1992, Zhao1994, &
63 : Tozer1996, Goedecker2004, Rengaraj2020, &
64 : Khaliullin2013, Kruse2012, Hutter2014, Bengtsson1999, Kantorovich2008, &
65 : Kantorovich2008a, Wellendorff2012, Niklasson2014, Borstnik2014, &
66 : Rayson2009, Grimme2011, Fattebert2002, Andreussi2012, &
67 : Khaliullin2007, Khaliullin2008, Merlot2014, Lin2009, Lin2013, &
68 : Batzner2022, DelBen2015, Souza2002, Umari2002, Stengel2009, &
69 : Luber2014, Berghold2011, DelBen2015b, Campana2009, &
70 : Schiffmann2015, Bruck2014, Rappe1992, Ceriotti2012, &
71 : Ceriotti2010, Walewski2014, Monkhorst1976, MacDonald1978, &
72 : Gilbert2008, Schonherr2014, Ceriotti2014, BaniHashemian2016, &
73 : Kapil2016, Heinzmann1976, Ehrhardt1985, Rybkin2016, West2006, &
74 : Bates2013, Andermatt2016, Zhu2016, Schuett2016, Lu2004, &
75 : Becke1988b, Migliore2009, Mavros2015, Holmberg2017, Marek2014, &
76 : Stoychev2016, Futera2017, Bailey2006, Papior2017, Lehtola2018, &
77 : Brieuc2016, Barca2018, Scheiber2018, Huang2011, Heaton_Burgess2007, &
78 : Schuett2018, Holmberg2018, Togo2018, Staub2019, Grimme2013, Grimme2016, &
79 : Grimme2017, Asgeirsson2017, Bannwarth2019, Kondov2007, Clabaut2020, &
80 : Clabaut2021, Ren2011, Ren2013, Cohen2000, Rogers2002, Filippetti2000, &
81 : Limpanuparb2011, Martin2003, Yin2017, Goerigk2017, &
82 : Wilhelm2016a, Wilhelm2016b, Wilhelm2017, Wilhelm2018, Wilhelm2021, Lass2018, &
83 : cp2kqs2020, Behler2007, Behler2011, Schran2020a, Schran2020b, &
84 : Rycroft2009, Thomas2015, Brehm2018, Brehm2020, Shigeta2001, Heinecke2016, &
85 : Brehm2021, Bussy2021a, Bussy2021b, Ditler2021, Ditler2022, Mattiat2019, &
86 : Mattiat2022, Belleflamme2023, Knizia2013, Musaelian2023, Eriksen2020, &
87 : Bussy2023, Bussy2024, Wang2018, Zeng2023, Graml2024, Solca2024, &
88 : Caldeweyher2017, Caldeweyher2019, Caldeweyher2020, Freeman1977, Gruneis2009, &
89 : Stein2022, Stein2024, Pracht2019, &
90 : Blase2018, Blase2020, Bruneval2015, Golze2019, Gui2018, Jacquemin2017, Liu2020, &
91 : Sander2015, Schreiber2008, vanSetten2015, Setyawan2010, Ahart2024, Knysh2024, &
92 : Schambeck2024, Mewes2018, Sertcan2024, Drautz2019, Lysogorskiy2021, Bochkarev2024, &
93 : VazdaCruz2021, Chen2025, Hernandez2025, Marek2025, Hehn2022, Hehn2024, Pasquier2025, &
94 : Hanasaki2025, Tan2025
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 : !> - please add DOI whenever available, this will result in a clickable
104 : !> link in the input reference manual.
105 : !> - please provide for journal articles:
106 : !> - all author names, abbreviate the first names
107 : !> - the title of the article
108 : !> - the abbreviated journal name (please use the ISO4 standard)
109 : !> - volume
110 : !> - pages (in case there is starting and end page: please provide start page-end page;
111 : !> in case there is article number, e.g. J. Chem. Phys, Phys. Rev., then provide
112 : !> the article number)
113 : ! **************************************************************************************************
114 9520 : SUBROUTINE add_all_references()
115 : CALL add_reference(key=Ceriotti2012, &
116 : authors=s2a("M. Ceriotti", "D. Manolopoulos"), &
117 : title="Efficient First-Principles Calculation "// &
118 : "of the Quantum Kinetic Energy and Momentum Distribution of Nuclei", &
119 : source="Phys. Rev. Lett.", volume="109", pages="100604", &
120 9520 : year=2012, doi="10.1103/PhysRevLett.109.100604")
121 :
122 : CALL add_reference(key=Ceriotti2010, &
123 : authors=s2a("M. Ceriotti", "M. Parrinello", "T. Markland", "D. Manolopoulos"), &
124 : title="Efficient stochastic thermostatting of path integral molecular dynamics", &
125 : source="J. Chem. Phys.", volume="133", pages="124104", &
126 9520 : year=2010, doi="10.1063/1.3489925")
127 :
128 : CALL add_reference(key=Wellendorff2012, &
129 : authors=s2a("J. Wellendorff", "K. Lundgaard", "A. Mogelhoj", "V. Petzold", &
130 : "D. Landis", "J. Norskov", "T. Bligaard", "K. Jacobsen"), &
131 : title="Density functionals for surface science: "// &
132 : "Exchange-correlation model development with Bayesian error estimation", &
133 : source="Phys. Rev. B", volume="85", pages="235149", &
134 9520 : year=2012, doi="10.1103/PhysRevB.85.235149")
135 :
136 : CALL add_reference(key=Brelaz1979, &
137 : authors=s2a("D. Brelaz"), &
138 : title="New methods to color the vertices of a graph", &
139 : source="Commun. ACM", volume="22", pages="251-256", &
140 9520 : year=1979, doi="10.1145/359094.359101")
141 :
142 : CALL add_reference(key=Bengtsson1999, &
143 : authors=s2a("L. Bengtsson"), &
144 : title="Dipole correction for surface supercell calculations", &
145 : source="Phys. Rev. B", volume="59", pages="12301-12304", &
146 9520 : year=1999, doi="10.1103/PhysRevB.59.12301")
147 :
148 : CALL add_reference(key=Foiles1986, &
149 : authors=s2a("S. M. Foiles", "M. I. Baskes", "M. S. Daw"), &
150 : title="Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys", &
151 : source="Phys. Rev. B", volume="33", pages="7983-7991", &
152 9520 : year=1986, doi="10.1103/PhysRevB.33.7983")
153 :
154 : CALL add_reference(key=Batzner2022, &
155 : authors=s2a("S. Batzner", "A. Musaelian", "L. Sun", "M. Geiger", "J. P. Mailoa", &
156 : "M. Kornbluth", "N. Molinari", "T. E. Smidt", "B. Kozinsky"), &
157 : title="E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials", &
158 : source="Nat. Commun.", volume="13", pages="2453", &
159 9520 : year=2022, doi="10.1038/s41467-022-29939-5")
160 :
161 : CALL add_reference(key=VandenCic2006, &
162 : authors=s2a("E. Vanden-Eijnden", "G. Ciccotti"), &
163 : title="Second-order integrators for Langevin equations with holonomic constraints", &
164 : source="Chem. Phys. Lett.", volume="429", pages="310-316", &
165 9520 : year=2006, doi="10.1016/j.cplett.2006.07.086")
166 :
167 : CALL add_reference(key=Hu2007, &
168 : authors=s2a("H. Hu", "Z. Y. Lu", "M. Elstner", "J. Hermans", "W. T. Yang"), &
169 : title="Simulating water with the self-consistent-charge "// &
170 : "density functional tight binding method: From molecular clusters to the liquid state", &
171 : source="J. Phys. Chem. A", volume="111", pages="5685-5691", &
172 9520 : year=2007, doi="10.1021/jp070308d")
173 :
174 : CALL add_reference(key=Zhao1994, &
175 : authors=s2a("Q. S. Zhao", "R. C. Morrison", "R. G. Parr"), &
176 : title="From electron densities to Kohn-Sham kinetic energies, "// &
177 : "orbital energies, exchange-correlation potentials, and exchange-correlation energies", &
178 : source="Phys. Rev. A", volume="50", pages="2138-2142", &
179 9520 : year=1994, doi="10.1103/PhysRevA.50.2138")
180 :
181 : CALL add_reference(key=Tozer1996, &
182 : authors=s2a("D. J. Tozer", "V. E. Ingamells", "N. C. Handy"), &
183 : title="Exchange-correlation potentials", &
184 : source="J. Chem. Phys.", volume="105", pages="9200-9213", &
185 9520 : year=1996, doi="10.1063/1.472753")
186 :
187 : CALL add_reference(key=Blochl1995, &
188 : authors=s2a("P. E. Blöchl"), &
189 : title="Electrostatic decoupling of periodic images of plane‐wave‐expanded"// &
190 : " densities and derived atomic point charges", &
191 : source="J. Chem. Phys.", volume="103", pages="7422-7428", &
192 9520 : year=1995, doi="10.1063/1.470314")
193 :
194 : CALL add_reference(key=Laino2008, &
195 : authors=s2a("T. Laino", "J. Hutter"), &
196 : title='Notes on "Ewald summation of electrostatic multipole interactions '// &
197 : 'up to quadrupolar level [J. Chem. Phys. 119, 7471 (2003)]', &
198 : source="J. Chem. Phys.", volume="129", pages="074102", &
199 9520 : year=2008, doi="10.1063/1.2970887")
200 :
201 : CALL add_reference(key=E2002, &
202 : authors=s2a("W. N. E", "W. Q. Ren", "E. Vanden-Eijnden"), &
203 : title="String method for the study of rare events", &
204 : source="Phys. Rev. B", volume="66", pages="052301", &
205 9520 : year=2002, doi="10.1103/PhysRevB.66.052301")
206 :
207 : CALL add_reference(key=Wales2004, &
208 : authors=s2a("S. A. Trygubenko", "D. J. Wales"), &
209 : title="A doubly nudged elastic band method for finding transition states", &
210 : source="J. Chem. Phys.", volume="120", pages="2082-2094", &
211 9520 : year=2004, doi="10.1063/1.1636455")
212 :
213 : CALL add_reference(key=Jonsson2000_2, &
214 : authors=s2a("G. Henkelman", "B. P. Uberuaga", "H. Jonsson"), &
215 : title="A climbing image nudged elastic band method for finding "// &
216 : "saddle points and minimum energy paths", &
217 : source="J. Chem. Phys.", volume="113", pages="9901-9904", &
218 9520 : year=2000, doi="10.1063/1.1329672")
219 :
220 : CALL add_reference(key=Jonsson2000_1, &
221 : authors=s2a("G. Henkelman", "H. Jonsson"), &
222 : title="Improved tangent estimate in the nudged elastic band method for "// &
223 : "finding minimum energy paths and saddle points", &
224 : source="J. Chem. Phys.", volume="113", pages="9978-9985", &
225 9520 : year=2000, doi="10.1063/1.1323224")
226 :
227 : CALL add_reference(key=Jonsson1998, &
228 : authors=s2a("H. Jonsson", "G. Mills", "K. W. Jacobsen"), &
229 : title="Nudged elastic band method for finding minimum energy paths of transitions", &
230 : source="Classical and Quantum Dynamics in Condensed Phase Simulations", pages="385-404", &
231 9520 : year=1998)
232 :
233 : CALL add_reference(key=Elber1987, &
234 : authors=s2a("R. Elber", "M. Karplus"), &
235 : title="A method for determining reaction paths in large molecules: Application to myoglobin", &
236 : source="Chem. Phys. Lett.", volume="139", pages="375-380", &
237 9520 : year=1987, doi="10.1016/0009-2614(87)80576-6")
238 :
239 : CALL add_reference(key=Weber2008, &
240 : authors=s2a("V. Weber", "J. VandeVondele", "J. Hutter", "A. M. N. Niklasson"), &
241 : title="Direct energy functional minimization under orthogonality constraints", &
242 : source="J. Chem. Phys.", volume="128", pages="084113", &
243 9520 : year=2008, doi="10.1063/1.2841077")
244 :
245 : CALL add_reference(key=Stewart2007, &
246 : authors=s2a("J. J. P. Stewart"), &
247 : title="Optimization of parameters for semiempirical methods V: "// &
248 : "Modification of NDDO approximations and application to 70 elements", &
249 : source="J. Mol. Model.", volume="13", pages="1173-1213", &
250 9520 : year=2007, doi="10.1007/s00894-007-0233-4")
251 :
252 : CALL add_reference(key=Repasky2002, &
253 : authors=s2a("M. P. Repasky", "J. Chandrasekhar", "W. L. Jorgensen"), &
254 : title="PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods", &
255 : source="J. Comput. Chem.", volume="23", pages="1601-1622", &
256 9520 : year=2002, doi="10.1002/jcc.10162")
257 :
258 : CALL add_reference(key=Thiel1992, &
259 : authors=s2a("W. Thiel", "A. A. Voityuk"), &
260 : title="Extension of the MNDO formalism tod orbitals: Integral approximations "// &
261 : "and preliminary numerical results", &
262 : source="Theor. Chim. Acta", volume="81", pages="391-404", &
263 9520 : year=1992, doi="10.1007/BF01134863")
264 :
265 : CALL add_reference(key=Stewart1989, &
266 : authors=s2a("J. J. P. Stewart"), &
267 : title="Optimization of parameters for semiempirical methods I. Method", &
268 : source="J. Comput. Chem.", volume="10", pages="209-220", &
269 9520 : year=1989, doi="10.1002/jcc.540100208")
270 :
271 : CALL add_reference(key=Rocha2006, &
272 : authors=s2a("G. B. Rocha", "R. O. Freire", "A. M. Simas", "J. J. P. Stewart"), &
273 : title="RMI: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I", &
274 : source="J. Comput. Chem.", volume="27", pages="1101-1111", &
275 9520 : year=2006, doi="10.1002/jcc.20425")
276 :
277 : CALL add_reference(key=Dewar1985, &
278 : authors=s2a("M. J. S. Dewar", "E. G. Zoebisch", "E. F. Healy", "J. J. P. Stewart"), &
279 : title="Development and use of quantum mechanical molecular models. 76. AM1: a new "// &
280 : "general purpose quantum mechanical molecular model", &
281 : source="J. Am. Chem. Soc.", volume="107", pages="3902-3909", &
282 9520 : year=1985, doi="10.1021/ja00299a024")
283 :
284 : CALL add_reference(key=Dewar1977, &
285 : authors=s2a("M. J. S. Dewar", "W. Thiel"), &
286 : title="Ground states of molecules. 38. The MNDO method. Approximations and parameters", &
287 : source="J. Am. Chem. Soc.", volume="99", pages="4899-4907", &
288 9520 : year=1977, doi="10.1021/ja00457a004")
289 :
290 : CALL add_reference(key=Henkelman1999, &
291 : authors=s2a("G. Henkelman", "H. Jonsson"), &
292 : title="A dimer method for finding saddle points on high dimensional "// &
293 : "potential surfaces using only first derivatives", &
294 : source="J. Chem. Phys.", volume="111", pages="7010-7022", &
295 9520 : year=1999, doi="10.1063/1.480097")
296 :
297 : CALL add_reference(key=Henkelman2014, &
298 : authors=s2a("P. Xiao", "Q. Wu", "G. Henkelman"), &
299 : title="Basin constrained k-dimer method for saddle point finding", &
300 : source="J. Chem. Phys.", volume="141", pages="164111", &
301 9520 : year=2014, doi="10.1063/1.4898664")
302 :
303 : CALL add_reference(key=Aguado2003, &
304 : authors=s2a("A. Aguado", "P. A. Madden"), &
305 : title="Ewald summation of electrostatic multipole interactions up to the quadrupolar level", &
306 : source="J. Chem. Phys.", volume="119", pages="7471-7483", &
307 9520 : year=2003, doi="10.1063/1.1605941")
308 :
309 : CALL add_reference(key=Yamada2000, &
310 : authors=s2a("K. Yamada", "K. Kurosaki", "M. Uno", "S. Yamanaka"), &
311 : title="Evaluation of thermal properties of uranium dioxide by molecular dynamics", &
312 : source="J. Alloys Compd.", volume="307", pages="10-16", &
313 9520 : year=2000, doi="10.1016/S0925-8388(00)00806-9")
314 :
315 : CALL add_reference(key=Tosi1964a, &
316 : authors=s2a("F. G. Fumi", "M. P. Tosi"), &
317 : title="Ionic sizes and born repulsive parameters in the NaCl-type alkali halides—I: "// &
318 : "The Huggins-Mayer and Pauling forms", &
319 : source="J. Phys. Chem. Solids", volume="25", pages="31-43", &
320 9520 : year=1964, doi="10.1016/0022-3697(64)90159-3")
321 :
322 : CALL add_reference(key=Tosi1964b, &
323 : authors=s2a("M. P. Tosi", "F. G. Fumi"), &
324 : title="Ionic sizes and born repulsive parameters in the NaCl-type alkali halides—II: "// &
325 : "The generalized Huggins-Mayer form", &
326 : source="J. Phys. Chem. Solids", volume="25", pages="45-52", &
327 9520 : year=1964, doi="10.1016/0022-3697(64)90160-X")
328 :
329 : CALL add_reference(key=Tersoff1988, &
330 : authors=s2a("J. Tersoff"), &
331 : title="Empirical interatomic potential for silicon with improved elastic properties", &
332 : source="Phys. Rev. B", volume="38", pages="9902-9905", &
333 9520 : year=1988, doi="10.1103/PhysRevB.38.9902")
334 :
335 : CALL add_reference(key=Siepmann1995, &
336 : authors=s2a("J. I. Siepmann", "M. Sprik"), &
337 : title="Influence of surface topology and electrostatic potential on water/electrode systems ", &
338 : source="J. Chem. Phys.", volume="102", pages="511-524", &
339 9520 : year=1995, doi="10.1063/1.469429")
340 :
341 : CALL add_reference(key=Bussi2007, &
342 : authors=s2a("G. Bussi", "D. Donadio", "M. Parrinello"), &
343 : title="Canonical sampling through velocity rescaling", &
344 : source="J. Chem. Phys.", volume="126", pages="014101", &
345 9520 : year=2007, doi="10.1063/1.2408420")
346 :
347 : CALL add_reference(key=Nose1984a, &
348 : authors=s2a("S. Nose"), &
349 : title="A unified formulation of the constant temperature molecular dynamics methods ", &
350 : source="J. Chem. Phys.", volume="81", pages="511-519", &
351 9520 : year=1984, doi="10.1063/1.447334")
352 :
353 : CALL add_reference(key=Nose1984b, &
354 : authors=s2a("S. Nose"), &
355 : title="A molecular dynamics method for simulations in the canonical ensemble", &
356 : source="Mol. Phys.", volume="52", pages="255-268", &
357 9520 : year=1984, doi="10.1080/00268978400101201")
358 :
359 : CALL add_reference(key=VandeVondele2005a, &
360 : authors=s2a("J. VandeVondele", "M. Krack", "F. Mohamed", "M. Parrinello", &
361 : "T. Chassaing", "J. Hutter"), &
362 : title="QUICKSTEP: Fast and accurate density functional calculations "// &
363 : "using a mixed Gaussian and plane waves approach", &
364 : source="Comput. Phys. Commun.", volume="167", pages="103-128", &
365 9520 : year=2005, doi="10.1016/j.cpc.2004.12.014")
366 :
367 : CALL add_reference(key=VandeVondele2003, &
368 : authors=s2a("J. VandeVondele", "J. Hutter"), &
369 : title="An efficient orbital transformation method for electronic structure calculations", &
370 : source="J. Chem. Phys.", volume="118", pages="4365-4369", &
371 9520 : year=2003, doi="10.1063/1.1543154")
372 :
373 : CALL add_reference(key=Laino2005, &
374 : authors=s2a("T. Laino", "F. Mohamed", "A. Laio", "M. Parrinello"), &
375 : title="An efficient real space multigrid QM/MM electrostatic coupling", &
376 : source="J. Chem. Theory Comput.", volume="1", pages="1176-1184", &
377 9520 : year=2005, doi="10.1021/ct050123f")
378 :
379 : CALL add_reference(key=Laino2006, &
380 : authors=s2a("T. Laino", "F. Mohamed", "A. Laio", "M. Parrinello"), &
381 : title="An efficient linear-scaling electrostatic coupling for treating "// &
382 : "periodic boundary conditions in QM/MM simulations", &
383 : source="J. Chem. Theory Comput.", volume="2", pages="1370-1378", &
384 9520 : year=2006, doi="10.1021/ct6001169")
385 :
386 : CALL add_reference(key=Goedecker1996, &
387 : authors=s2a("S. Goedecker", "M. Teter", "J. Hutter"), &
388 : title="Separable dual-space Gaussian pseudopotentials", &
389 : source="Phys. Rev. B", volume="54", pages="1703-1710", &
390 9520 : year=1996, doi="10.1103/PhysRevB.54.1703")
391 :
392 : CALL add_reference(key=Hartwigsen1998, &
393 : authors=s2a("C. Hartwigsen", "S. Goedecker", "J. Hutter"), &
394 : title="Relativistic separable dual-space Gaussian pseudopotentials from H to Rn", &
395 : source="Phys. Rev. B", volume="58", pages="3641-3662", &
396 9520 : year=1998, doi="10.1103/PhysRevB.58.3641")
397 :
398 : CALL add_reference(key=Krack2005, &
399 : authors=s2a("M. Krack"), &
400 : title="Pseudopotentials for H to Kr optimized for "// &
401 : "gradient-corrected exchange-correlation functionals", &
402 : source="Theor. Chem. Acc.", volume="114", pages="145-152", &
403 9520 : year=2005, doi="10.1007/s00214-005-0655-y")
404 :
405 : CALL add_reference(key=Lippert1997, &
406 : authors=s2a("G. Lippert", "J. Hutter", "M. Parrinello"), &
407 : title="A hybrid Gaussian and plane wave density functional scheme", &
408 : source="Mol. Phys.", volume="92", pages="477-487", &
409 9520 : year=1997, doi="10.1080/002689797170220")
410 :
411 : CALL add_reference(key=Lippert1999, &
412 : authors=s2a("G. Lippert", "J. Hutter", "M. Parrinello"), &
413 : title="The Gaussian and augmented-plane-wave density functional method for "// &
414 : "ab initio molecular dynamics simulations", &
415 : source="Theor. Chem. Acc.", volume="103", pages="124-140", &
416 9520 : year=1999, doi="10.1007/s002140050523")
417 :
418 : CALL add_reference(key=Krack2002, &
419 : authors=s2a("M. Krack", "A. Gambirasio", "M. Parrinello"), &
420 : title="Ab initio x-ray scattering of liquid water", &
421 : source="J. Chem. Phys.", volume="117", pages="9409-9412", &
422 9520 : year=2002, doi="10.1063/1.1517040")
423 :
424 : CALL add_reference(key=Krack2000, &
425 : authors=s2a("M. Krack", "M. Parrinello"), &
426 : title="All-electron ab-initio molecular dynamics", &
427 : source="Phys. Chem. Chem. Phys.", volume="2", pages="2105-2112", &
428 9520 : year=2000, doi="10.1039/b001167n")
429 :
430 : CALL add_reference(key=Iannuzzi2007, &
431 : authors=s2a("M. Iannuzzi", "J. Hutter"), &
432 : title="Inner-shell spectroscopy by the Gaussian and augmented plane wave method", &
433 : source="Phys. Chem. Chem. Phys.", volume="9", pages="1599-1610", &
434 9520 : year=2007, doi="10.1039/b615522g")
435 :
436 : CALL add_reference(key=Iannuzzi2006, &
437 : authors=s2a("M. Iannuzzi", "B. Kirchner", "J. Hutter"), &
438 : title="Density functional embedding for molecular systems", &
439 : source="Chem. Phys. Lett.", volume="421", pages="16-20", &
440 9520 : year=2006, doi="10.1016/j.cplett.2005.08.155")
441 :
442 : CALL add_reference(key=Iannuzzi2005, &
443 : authors=s2a("M. Iannuzzi", "T. Chassaing", "T. Wallman", "J. Hutter"), &
444 : title="Ground and excited state density functional calculations with the "// &
445 : "Gaussian and augmented-plane-wave method", &
446 : source="CHIMIA", volume="59", pages="499-503", &
447 9520 : year=2005, doi="10.2533/000942905777676164")
448 :
449 : CALL add_reference(key=Toukmaji1996, &
450 : authors=s2a("A. Y. Toukmaji", "J. A. Board"), &
451 : title="Ewald summation techniques in perspective: A survey", &
452 : source="Comput. Phys. Commun.", volume="95", pages="73-92", &
453 9520 : year=1996, doi="10.1016/0010-4655(96)00016-1")
454 :
455 : CALL add_reference(key=Martyna1999, &
456 : authors=s2a("G. J. Martyna", "M. E. Tuckerman"), &
457 : title="A reciprocal space based method for treating long range interactions in "// &
458 : "ab initio and force-field-based calculations in clusters", &
459 : source="J. Chem. Phys.", volume="110", pages="2810-2821", &
460 9520 : year=1999, doi="10.1063/1.477923")
461 :
462 : CALL add_reference(key=VandeVondele2005b, &
463 : authors=s2a("J. VandeVondele", "M. Sprik"), &
464 : title="A molecular dynamics study of the hydroxyl radical in solution "// &
465 : "applying self-interaction-corrected density functional methods", &
466 : source="Phys. Chem. Chem. Phys.", volume="7", pages="1363-1367", &
467 9520 : year=2005, doi="10.1039/b501603g")
468 :
469 : CALL add_reference(key=Perdew1981, &
470 : authors=s2a("J. P. Perdew", "A. Zunger"), &
471 : title="Self-interaction correction to density-functional approximations for many-electron systems", &
472 : source="Phys. Rev. B", volume="23", pages="5048-5079", &
473 9520 : year=1981, doi="10.1103/PhysRevB.23.5048")
474 :
475 : CALL add_reference(key=Avezac2005, &
476 : authors=s2a("M. d'Avezac", "M. Calandra", "F. Mauri"), &
477 : title="Density functional theory description of hole-trapping in SiO2: "// &
478 : "A self-interaction-corrected approach", &
479 : source="Phys. Rev. B", volume="71", pages="205210", &
480 9520 : year=2005, doi="10.1103/PhysRevB.71.205210")
481 :
482 : CALL add_reference(key=Zhechkov2005, &
483 : authors=s2a("L. Zhechkov", "T. Heine", "S. Patchkovskii", "G. Seifert", "H. A. Duarte"), &
484 : title="An efficient a Posteriori treatment for dispersion interaction in "// &
485 : "density-functional-based tight binding", &
486 : source="J. Chem. Theory Comput.", volume="1", pages="841-847", &
487 9520 : year=2005, doi="10.1021/ct050065y")
488 :
489 : CALL add_reference(key=Elstner1998, &
490 : authors=s2a("M. Elstner", "D. Porezag", "G. Jungnickel", "J. Elsner", &
491 : "M. Haugk", "T. Frauenheim", "S. Suhai", "G. Seifert"), &
492 : title="Self-consistent-charge density-functional tight-binding method for "// &
493 : "simulations of complex materials properties", &
494 : source="Phys. Rev. B", volume="58", pages="7260-7268", &
495 9520 : year=1998, doi="10.1103/PhysRevB.58.7260")
496 :
497 : CALL add_reference(key=Seifert1996, &
498 : authors=s2a("G. Seifert", "D. Porezag", "T. Frauenheim"), &
499 : title="Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme", &
500 : source="Int. J. Quantum Chem.", volume="58", pages="185-192", &
501 9520 : year=1996, doi="10.1002/(SICI)1097-461X(1996)58:2<185::AID-QUA7>3.0.CO;2-U")
502 :
503 : CALL add_reference(key=Porezag1995, &
504 : authors=s2a("D. Porezag", "T. Frauenheim", "T. Kohler", "G. Seifert", "R. Kaschner"), &
505 : title="Construction of tight-binding-like potentials on the basis of density-functional "// &
506 : "theory: Application to carbon", &
507 : source="Phys. Rev. B", volume="51", pages="12947-12957", &
508 9520 : year=1995, doi="10.1103/PhysRevB.51.12947")
509 :
510 : CALL add_reference(key=Frigo2005, &
511 : authors=s2a("M. Frigo", "S. G. Johnson"), &
512 : title="The design and implementation of FFTW3", &
513 : source="Proc. IEEE", volume="93", pages="216-231", &
514 9520 : year=2005, doi="10.1109/JPROC.2004.840301")
515 :
516 : CALL add_reference(key=Genovese2006, &
517 : authors=s2a("L. Genovese", "T. Deutsch", "A. Neelov", "S. Goedecker", "G. Beylkin"), &
518 : title="Efficient solution of Poisson's equation with free boundary conditions", &
519 : source="J. Chem. Phys.", volume="125", pages="074105", &
520 9520 : year=2006, doi="10.1063/1.2335442")
521 :
522 : CALL add_reference(key=Genovese2007, &
523 : authors=s2a("L. Genovese", "T. Deutsch", "S. Goedecker"), &
524 : title="Efficient and accurate three-dimensional Poisson solver for surface problems", &
525 : source="J. Chem. Phys.", volume="127", pages="054704", &
526 9520 : year=2007, doi="10.1063/1.2754685")
527 :
528 : CALL add_reference(key=Minary2003, &
529 : authors=s2a("P. Minary", "G. J. Martyna", "M. E. Tuckerman"), &
530 : title="Algorithms and novel applications based on the isokinetic ensemble. "// &
531 : "I. Biophysical and path integral molecular dynamics", &
532 : source="J. Chem. Phys.", volume="118", pages="2510-2526", &
533 9520 : year=2003, doi="10.1063/1.1534582")
534 :
535 : CALL add_reference(key=Evans1983, &
536 : authors=s2a("D. J. Evans", "W. G. Hoover", "B. H. Failor", "B. Moran", "A. J. C. Ladd"), &
537 : title="Nonequilibrium molecular dynamics via Gauss's principle of least constraint", &
538 : source="Phys. Rev. A", volume="28", pages="1016-1021", &
539 9520 : year=1983, doi="10.1103/PhysRevA.28.1016")
540 :
541 : CALL add_reference(key=Byrd1995, &
542 : authors=s2a("R. H. Byrd", "P. H. Lu", "J. Nocedal", "C. Y. Zhu"), &
543 : title="A Limited Memory Algorithm for Bound Constrained Optimization", &
544 : source="SIAM J. Sci. Comput.", volume="16", pages="1190-1208", &
545 9520 : year=1995, doi="10.1137/0916069")
546 :
547 : CALL add_reference(key=VandeVondele2007, &
548 : authors=s2a("J. VandeVondele", "J. Hutter"), &
549 : title="Gaussian basis sets for accurate calculations on molecular systems "// &
550 : "in gas and condensed phases", &
551 : source="J. Chem. Phys.", volume="127", pages="114105", &
552 9520 : year=2007, doi="10.1063/1.2770708")
553 :
554 : CALL add_reference(key=Ortiz1994, &
555 : authors=s2a("G. Ortiz", "P. Ballone"), &
556 : title="Correlation energy, structure factor, radial distribution function, "// &
557 : "and momentum distribution of the spin-polarized uniform electron gas", &
558 : source="Phys. Rev. B", volume="50", pages="1391-1405", &
559 9520 : year=1994, doi="10.1103/PhysRevB.50.1391")
560 :
561 : CALL add_reference(key=Becke1988, &
562 : authors=s2a("A. D. Becke"), &
563 : title="Density-functional exchange-energy approximation with correct asymptotic behavior", &
564 : source="Phys. Rev. A", volume="38", pages="3098-3100", &
565 9520 : year=1988, doi="10.1103/PhysRevA.38.3098")
566 :
567 : CALL add_reference(key=Perdew1996, &
568 : authors=s2a("J. P. Perdew", "K. Burke", "M. Ernzerhof"), &
569 : title="Generalized gradient approximation made simple", &
570 : source="Phys. Rev. Lett.", volume="77", pages="3865-3868", &
571 9520 : year=1996, doi="10.1103/PhysRevLett.77.3865")
572 :
573 : CALL add_reference(key=Zhang1998, &
574 : authors=s2a("Y. K. Zhang", "W. T. Yang"), &
575 : title="Comment on Generalized gradient approximation made simple", &
576 : source="Phys. Rev. Lett.", volume="80", pages="890-890", &
577 9520 : year=1998, doi="10.1103/PhysRevLett.80.890")
578 :
579 : CALL add_reference(key=Perdew2008, &
580 : authors=s2a("J. P. Perdew", "A. Ruzsinszky", "G. I. Csonka", "O. A. Vydrov", &
581 : "G. E. Scuseria", "L. A. Constantin", "X. Zhou", "K. Burke"), &
582 : title="Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces", &
583 : source="Phys. Rev. Lett.", volume="100", pages="136406-136409", &
584 9520 : year=2008, doi="10.1103/PhysRevLett.100.136406")
585 :
586 : CALL add_reference(key=Lee1988, &
587 : authors=s2a("C. T. Lee", "W. T. Yang", "R. G. Parr"), &
588 : title="Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density", &
589 : source="Phys. Rev. B", volume="37", pages="785-789", &
590 9520 : year=1988, doi="10.1103/PhysRevB.37.785")
591 :
592 : CALL add_reference(key=Heyd2004, &
593 : authors=s2a("J. Heyd", "G. E. Scuseria"), &
594 : title="Assessment and validation of a screened Coulomb hybrid density functional", &
595 : source="J. Chem. Phys.", volume="120", pages="7274-7280", &
596 9520 : year=2004, doi="10.1063/1.1668634")
597 :
598 : CALL add_reference(key=Heyd2003, &
599 : authors=s2a("J. Heyd", "G. E. Scuseria", "M. Ernzerhof"), &
600 : title="Hybrid functionals based on a screened Coulomb potential", &
601 : source="J. Chem. Phys.", volume="118", pages="8207-8215", &
602 9520 : year=2003, doi="10.1063/1.1564060")
603 :
604 : CALL add_reference(key=Heyd2006, &
605 : authors=s2a("J. Heyd", "G. E. Scuseria", "M. Ernzerhof"), &
606 : title="Erratum: Hybrid functionals based on a screened Coulomb potential [J. Chem. Phys. 118, 8207, 2003]", &
607 : source="J. Chem. Phys.", volume="124", pages="219906", &
608 9520 : year=2006, doi="10.1063/1.2204597")
609 :
610 : CALL add_reference(key=Vydrov2006, &
611 : authors=s2a("O. A. Vydrov", "J. Heyd", "A. V. Krukau", "G. E. Scuseria"), &
612 : title="Importance of short-range versus long-range Hartree-Fock exchange "// &
613 : "for the performance of hybrid density functionals", &
614 : source="J. Chem. Phys.", volume="125", pages="074106", &
615 9520 : year=2006, doi="10.1063/1.2244560")
616 :
617 : CALL add_reference(key=Vosko1980, &
618 : authors=s2a("S. H. Vosko", "L. Wilk", "M. Nusair"), &
619 : title="Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis", &
620 : source="Can. J. Phys.", volume="58", pages="1200-1211", &
621 9520 : year=1980, doi="10.1139/p80-159")
622 :
623 : CALL add_reference(key=Essmann1995, &
624 : authors=s2a("U. Essmann", "L. Perera", "M. L. Berkowitz", "T. Darden", &
625 : "H. Lee", "L. G. Pedersen"), &
626 : title="A smooth particle mesh Ewald method", &
627 : source="J. Chem. Phys.", volume="103", pages="8577-8593", &
628 9520 : year=1995, doi="10.1063/1.470117")
629 :
630 : CALL add_reference(key=Ewald1921, &
631 : authors=s2a("P. P. Ewald"), &
632 : title="Die Berechnung optischer und elektrostatischer Gitterpotentiale", &
633 : source="Ann. Phys.", volume="369", pages="253-287", &
634 9520 : year=1921, doi="10.1002/andp.19213690304")
635 :
636 : CALL add_reference(key=Darden1993, &
637 : authors=s2a("T. Darden", "D. York", "L. Pedersen"), &
638 : title="Particle mesh Ewald: An N log(N) method for Ewald sums in large systems ", &
639 : source="J. Chem. Phys.", volume="98", pages="10089-10092", &
640 9520 : year=1993, doi="10.1063/1.464397")
641 :
642 : CALL add_reference(key=Dudarev1997, &
643 : authors=s2a("S. L. Dudarev", "D. N. Manh", "A. P. Sutton"), &
644 : title="Effect of Mott-Hubbard correlations on the electronic structure "// &
645 : "and structural stability of uranium dioxide", &
646 : source="Philos. Mag. B", volume="75", pages="613-628", &
647 9520 : year=1997, doi="10.1080/13642819708202343")
648 :
649 : CALL add_reference(key=Dudarev1998, &
650 : authors=s2a("S. L. Dudarev", "G. A. Botton", "S. Y. Savrasov", "C. J. Humphreys", &
651 : "A. P. Sutton"), &
652 : title="Electron-energy-loss spectra and the structural stability of "// &
653 : "nickel oxide: An LSDA+U study", &
654 : source="Phys. Rev. B", volume="57", pages="1505-1509", &
655 9520 : year=1998, doi="10.1103/PhysRevB.57.1505")
656 :
657 : CALL add_reference(key=Hunt2003, &
658 : authors=s2a("P. Hunt", "M. Sprik", "R. Vuilleumier"), &
659 : title="Thermal versus electronic broadening in the density of states of liquid water", &
660 : source="Chem. Phys. Lett.", volume="376", pages="68-74", &
661 9520 : year=2003, doi="10.1016/S0009-2614(03)00954-0")
662 :
663 : CALL add_reference(key=Guidon2008, &
664 : authors=s2a("M. Guidon", "F. Schiffmann", "J. Hutter", "J. VandeVondele"), &
665 : title="Ab initio molecular dynamics using hybrid density functionals", &
666 : source="J. Chem. Phys.", volume="128", pages="214104", &
667 9520 : year=2008, doi="10.1063/1.2931945")
668 :
669 : CALL add_reference(key=Stewart1982, &
670 : authors=s2a("J. J. P. Stewart", "P. Csaszar", "P. Pulay"), &
671 : title="Fast semi-empirical calculations", &
672 : source="J. Comput. Chem.", volume="3", pages="227-228", &
673 9520 : year=1982, doi="10.1002/jcc.540030214")
674 :
675 : CALL add_reference(key=Tan2025, &
676 : authors=s2a("C. W. Tan", "M. L. Descoteaux", "M. Kotak", "G. de Miranda Nascimento", &
677 : "S. R. Kavanagh", "L. Zichi", "M. Wang", "A. Saluja", "Y. R. Hu", &
678 : "T. Smidt", "A. Johansson", "W. C. Witt", "B. Kozinsky", "A. Musaelian"), &
679 : title="High-performance training and inference for deep equivariant interatomic potentials", &
680 : source="arXiv", pages="2504.16068", &
681 9520 : year=2025, doi="10.48550/arXiv.2504.16068")
682 :
683 : CALL add_reference(key=Tao2003, &
684 : authors=s2a("J. M. Tao", "J. P. Perdew", "V. N. Staroverov", "G. E. Scuseria"), &
685 : title="Climbing the density functional ladder: Nonempirical meta-generalized "// &
686 : "gradient approximation designed for molecules and solids", &
687 : source="Phys. Rev. Lett.", volume="91", pages="146401", &
688 9520 : year=2003, doi="10.1103/PhysRevLett.91.146401")
689 :
690 : CALL add_reference(key=VandeVondele2006, &
691 : authors=s2a("J. VandeVondele", "M. Iannuzzi", "J. Hutter"), &
692 : title="Large scale condensed matter calculations using the Gaussian and "// &
693 : "augmented plane waves method", &
694 : source="Computer Simulations in Condensed Matter Systems: "// &
695 : "From Materials to Chemical Biology, Vol 1", volume="703", pages="287-314", &
696 9520 : year=2006, doi="10.1007/3-540-35273-2_8")
697 :
698 : CALL add_reference(key=Grimme2006, &
699 : authors=s2a("S. Grimme"), &
700 : title="Semiempirical GGA-type density functional constructed with "// &
701 : "a long-range dispersion correction", &
702 : source="J. Comput. Chem.", volume="27", pages="1787-1799", &
703 9520 : year=2006, doi="10.1002/jcc.20495")
704 :
705 : CALL add_reference(key=Grimme2010, &
706 : authors=s2a("S. Grimme", "J. Antony", "S. Ehrlich", "H. Krieg"), &
707 : title="A consistent and accurate ab initio parametrization of density "// &
708 : "functional dispersion correction (DFT-D) for the 94 elements H-Pu", &
709 : source="J. Chem. Phys.", volume="132", pages="154104", &
710 9520 : year=2010, doi="10.1063/1.3382344")
711 :
712 : CALL add_reference(key=Grimme2011, &
713 : authors=s2a("S. Grimme", "S. Ehrlich", "L. Goerigk"), &
714 : title="Effect of the damping function in dispersion corrected density functional theory", &
715 : source="J. Comput. Chem.", volume="32", pages="1456", &
716 9520 : year=2011, doi="10.1002/jcc.21759")
717 :
718 : CALL add_reference(key=Grimme2013, &
719 : authors=s2a("S. Grimme"), &
720 : title="A simplified Tamm-Dancoff density functional approach for the "// &
721 : "electronic excitation spectra of very large molecules", &
722 : source="J. Chem. Phys.", volume="138", pages="244104", &
723 9520 : year=2013, doi="10.1063/1.4811331")
724 :
725 : CALL add_reference(key=Grimme2016, &
726 : authors=s2a("S. Grimme", "C. Bannwarth"), &
727 : title="Ultra-fast computation of electronic spectra for large systems by "// &
728 : "tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)", &
729 : source="J. Chem. Phys.", volume="145", pages="054103", &
730 9520 : year=2016, doi="10.1063/1.4959605")
731 :
732 : CALL add_reference(key=Grimme2017, &
733 : authors=s2a("S. Grimme", "C. Bannwarth", "P. Shushkov"), &
734 : title="A Robust and Accurate Tight-Binding Quantum Chemical Method for "// &
735 : "Structures, Vibrational Frequencies, and Noncovalent Interactions of "// &
736 : "Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1-86)", &
737 : source="J. Chem. Theory Comput.", volume="13", pages="1989", &
738 9520 : year=2017, doi="10.1021/acs.jctc.7b00118")
739 :
740 : CALL add_reference(key=Asgeirsson2017, &
741 : authors=s2a("V. Asgeirsson", "C. A. Bauer", "S. Grimme"), &
742 : title="Quantum chemical calculation of electron ionization mass spectra "// &
743 : "for general organic and inorganic molecules", &
744 : source="Chem. Sci.", volume="8", pages="4879-4895", &
745 9520 : year=2017, doi="10.1039/C7SC00601B")
746 :
747 : CALL add_reference(key=Bannwarth2019, &
748 : authors=s2a("C. Bannwarth", "S. Ehlert", "S. Grimme"), &
749 : title="GFN2-xTB--An Accurate and Broadly Parametrized Self-Consistent "// &
750 : "Tight-Binding Quantum Chemical Method with Multipole Electrostatics "// &
751 : "and Density-Dependent Dispersion Contributions", &
752 : source="J. Chem. Theory Comput.", volume="15", pages="1652-1671", &
753 9520 : year=2019, doi="10.1021/acs.jctc.8b01176")
754 :
755 : CALL add_reference(key=Branduardi2007, &
756 : authors=s2a("D. Branduardi", "F. L. Gervasio", "M. Parrinello"), &
757 : title="From A to B in free energy space", &
758 : source="J. Chem. Phys.", volume="126", pages="054103", &
759 9520 : year=2007, doi="10.1063/1.2432340")
760 :
761 : CALL add_reference(key=Schenter2008, &
762 : authors=s2a("D. T. Chang", "G. K. Schenter", "B. C. Garrett"), &
763 : title="Self-consistent polarization neglect of diatomic differential overlap: "// &
764 : "Applications to water clusters", &
765 : source="J. Chem. Phys.", volume="128", pages="164111", &
766 9520 : year=2008, doi="10.1063/1.2905230")
767 :
768 : CALL add_reference(key=Proynov2007, &
769 : authors=s2a("E. Proynov", "Z. Gan", "J. Kong"), &
770 : title="Analytical representation of the Becke-Roussel exchange functional", &
771 : source="Chem. Phys. Lett.", volume="455", pages="103-109", &
772 9520 : year=2008, doi="10.1016/j.cplett.2008.02.039")
773 :
774 : CALL add_reference(key=BeckeRoussel1989, &
775 : authors=s2a("A. D. Becke", "M. R. Roussel"), &
776 : title="Exchange holes in inhomogeneous systems: A coordinate-space model", &
777 : source="Phys. Rev. A", volume="39", pages="3761-3767", &
778 9520 : year=1989, doi="10.1103/PhysRevA.39.3761")
779 :
780 : CALL add_reference(key=Becke1997, &
781 : authors=s2a("A. D. Becke"), &
782 : title="Density-functional thermochemistry . 5. "// &
783 : "Systematic optimization of exchange-correlation functionals", &
784 : source="J. Chem. Phys.", volume="107", pages="8554-8560", &
785 9520 : year=1997, doi="10.1063/1.475007")
786 :
787 : CALL add_reference(key=Ricci2003, &
788 : authors=s2a("A. Ricci", "G. Ciccotti"), &
789 : title="Algorithms for Brownian dynamics", &
790 : source="Mol. Phys.", volume="101", pages="1927-1931", &
791 9520 : year=2003, doi="10.1080/0026897031000108113")
792 :
793 : CALL add_reference(key=Kolafa2004, &
794 : authors=s2a("J. Kolafa"), &
795 : title="Time-reversible always stable predictor-corrector method for "// &
796 : "molecular dynamics of polarizable molecules", &
797 : source="J. Comput. Chem.", volume="25", pages="335-342", &
798 9520 : year=2004, doi="10.1002/jcc.10385")
799 :
800 : CALL add_reference(key=Kuhne2007, &
801 : authors=s2a("T. D. Kühne", "M. Krack", "F. R. Mohamed", "M. Parrinello"), &
802 : title="Efficient and accurate Car-Parrinello-like approach to "// &
803 : "Born-Oppenheimer molecular dynamics", &
804 : source="Phys. Rev. Lett.", volume="98", pages="066401", &
805 9520 : year=2007, doi="10.1103/PhysRevLett.98.066401")
806 :
807 : CALL add_reference(key=Rengaraj2020, &
808 : authors=s2a("V. Rengaraj", "M. Lass", "C. Plessl", "T. D. Kuhne"), &
809 : title="Accurate Sampling with Noisy Forces from Approximate Computing", &
810 : source="Computation", volume="8", pages="39", &
811 9520 : year=2020, doi="10.3390/computation8020039")
812 :
813 : CALL add_reference(key=Kunert2003, &
814 : authors=s2a("T. Kunert", "R. Schmidt"), &
815 : title="Non-adiabatic quantum molecular dynamics: "// &
816 : "General formalism and case study H-2(+) in strong laser fields", &
817 : source="Eur. Phys. J. D", volume="25", pages="15-24", &
818 9520 : year=2003, doi="10.1140/epjd/e2003-00086-8")
819 :
820 : CALL add_reference(key=Ceriotti2009, &
821 : authors=s2a("M. Ceriotti", "G. Bussi", "M. Parrinello"), &
822 : title="Langevin equation with colored noise for constant-temperature "// &
823 : "molecular dynamics simulations", &
824 : source="Phys. Rev. Lett.", volume="102", pages="020601", &
825 9520 : year=2009, doi="10.1103/PhysRevLett.102.020601")
826 :
827 : CALL add_reference(key=Ceriotti2009b, &
828 : authors=s2a("M. Ceriotti", "G. Bussi", "M. Parrinello"), &
829 : title="Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat", &
830 : source="Phys. Rev. Lett.", volume="103", pages="030603", &
831 9520 : year=2009, doi="10.1103/PhysRevLett.103.030603")
832 :
833 : CALL add_reference(key=Guidon2009, &
834 : authors=s2a("M. Guidon", "J. Hutter", "J. VandeVondele"), &
835 : title="Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations "// &
836 : "Using Gaussian Basis Sets", &
837 : source="J. Chem. Theory Comput.", volume="5", pages="3010-3021", &
838 9520 : year=2009, doi="10.1021/ct900494g")
839 :
840 : CALL add_reference(key=BarducBus2008, &
841 : authors=s2a("A. Barducci", "G. Bussi", "M. Parrinello"), &
842 : title="Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method", &
843 : source="Phys. Rev. Lett.", volume="100", pages="020603", &
844 9520 : year=2008, doi="10.1103/PhysRevLett.100.020603")
845 :
846 : CALL add_reference(key=Guidon2010, &
847 : authors=s2a("M. Guidon", "J. Hutter", "J. VandeVondele"), &
848 : title="Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations", &
849 : source="J. Chem. Theory Comput.", volume="6", pages="2348-2364", &
850 9520 : year=2010, doi="10.1021/ct1002225")
851 :
852 : CALL add_reference(key=Marques2012, &
853 : authors=s2a("M. A. L. Marques", "M. J. T. Oliveira", "T. Burnus"), &
854 : title="LIBXC: A library of exchange and correlation functionals for density functional theory", &
855 : source="Comput. Phys. Commun.", volume="183", pages="2272-2281", &
856 9520 : year=2012, doi="10.1016/j.cpc.2012.05.007")
857 :
858 : CALL add_reference(key=Lehtola2018, &
859 : authors=s2a("S. Lehtola", "C. Steigemann", "M. J. T. Oliveira", "M. A. L. Marques"), &
860 : title="Recent developments in libxc - A comprehensive library of "// &
861 : "functionals for density functional theory", &
862 : source="SoftwareX", volume="7", pages="1-5", &
863 9520 : year=2018, doi="10.1016/j.softx.2017.11.002")
864 :
865 : CALL add_reference(key=Jones2011, &
866 : authors=s2a("A. Jones", "B. Leimkuhler"), &
867 : title="Adaptive stochastic methods for sampling driven molecular systems", &
868 : source="J. Chem. Phys.", volume="135", pages="084125", &
869 9520 : year=2011, doi="10.1063/1.3626941")
870 :
871 : CALL add_reference(key=Bernstein2012, &
872 : authors=s2a("N. Bernstein", "C. Varnai", "I. Solt", "S. A. Winfield", &
873 : "M. C. Payne", "I. Simon", "M. Fuxreiter", "G. Csanyi"), &
874 : title="QM/MM simulation of liquid water with an adaptive quantum region", &
875 : source="Phys. Chem. Chem. Phys.", volume="14", pages="646-656", &
876 9520 : year=2012, doi="10.1039/c1cp22600b")
877 :
878 : CALL add_reference(key=Bernstein2009, &
879 : authors=s2a("N. Bernstein", "J. R. Kermode", "G. Csanyi"), &
880 : title="Hybrid atomistic simulation methods for materials systems", &
881 : source="Rep. Prog. Phys.", volume="72", pages="026501", &
882 9520 : year=2009, doi="10.1088/0034-4885/72/2/026501")
883 :
884 : CALL add_reference(key=Dick1958, &
885 : authors=s2a("B. G. Dick", "A. W. Overhauser"), &
886 : title="Theory of the Dielectric Constants of Alkali Halide Crystals", &
887 : source="Phys. Rev.", volume="112", pages="90", &
888 9520 : year=1958, doi="10.1103/PhysRev.112.90")
889 :
890 : CALL add_reference(key=Mitchell1993, &
891 : authors=s2a("P. J. Mitchell", "D. Fincham"), &
892 : title="Shell model simulations by adiabatic dynamics", &
893 : source="J. Phys. Condens. Matter", volume="5", pages="1031", &
894 9520 : year=1993, doi="10.1088/0953-8984/5/8/006")
895 :
896 : CALL add_reference(key=Devynck2012, &
897 : authors=s2a("F. Devynck", "M. Iannuzzi", "M. Krack"), &
898 : title="Frenkel pair recombinations in UO2: Importance of explicit "// &
899 : "description of polarizability in core-shell molecular dynamics simulations", &
900 : source="Phys. Rev. B", volume="85", pages="184103", &
901 9520 : year=2012, doi="10.1103/PhysRevB.85.184103")
902 :
903 : CALL add_reference(key=VandeVondele2012, &
904 : authors=s2a("J. VandeVondele", "U. Borstnik", "J. Hutter"), &
905 : title="Linear Scaling Self-Consistent Field Calculations with "// &
906 : "Millions of Atoms in the Condensed Phase", &
907 : source="J. Chem. Theory Comput.", volume="8", pages="3565-3573", &
908 9520 : year=2012, doi="10.1021/ct200897x")
909 :
910 : CALL add_reference(key=Niklasson2003, &
911 : authors=s2a("A. M. N. Niklasson", "C. J. Tymczak", "M. Challacombe"), &
912 : title="Trace resetting density matrix purification in O(N) self-consistent-field theory", &
913 : source="J. Chem. Phys.", volume="118", pages="8611-8620", &
914 9520 : year=2003, doi="10.1063/1.1559913")
915 :
916 : CALL add_reference(key=Shao2003, &
917 : authors=s2a("Y. Shao", "C. Saravanan", "M. Head-Gordon", "C. A. White"), &
918 : title="Curvy steps for density matrix-based energy minimization: "// &
919 : "Application to large-scale self-consistent-field calculations", &
920 : source="J. Chem. Phys.", volume="118", pages="6144-6151", &
921 9520 : year=2003, doi="10.1063/1.1558476")
922 :
923 : CALL add_reference(key=VandeVondele2002, &
924 : authors=s2a("J. VandeVondele", "U. Rothlisberger"), &
925 : title="Canonical adiabatic free energy sampling (CAFES): "// &
926 : "A novel method for the exploration of free energy surfaces", &
927 : source="J. Phys. Chem. B", volume="106", pages="203-208", &
928 9520 : year=2002, doi="10.1021/jp013346k")
929 :
930 : CALL add_reference(key=Dion2004, &
931 : authors=s2a("M. Dion", "H. Rydberg", "E. Schroder", "D. C. Langreth", "B. I. Lundqvist"), &
932 : title="Van der Waals density functional for general geometries", &
933 : source="Phys. Rev. Lett.", volume="92", pages="246401", &
934 9520 : year=2004, doi="10.1103/PhysRevLett.92.246401")
935 :
936 : CALL add_reference(key=RomanPerez2009, &
937 : authors=s2a("G. Roman-Perez", "J. M. Soler"), &
938 : title="Efficient Implementation of a van der Waals Density Functional: "// &
939 : "Application to Double-Wall Carbon Nanotubes", &
940 : source="Phys. Rev. Lett.", volume="103", pages="096102", &
941 9520 : year=2009, doi="10.1103/PhysRevLett.103.096102")
942 :
943 : CALL add_reference(key=DelBen2012, &
944 : authors=s2a("M. Del Ben", "J. Hutter", "J. VandeVondele"), &
945 : title="Second-Order Moller-Plesset Perturbation Theory in the Condensed Phase: "// &
946 : "An Efficient and Massively Parallel Gaussian and Plane Waves Approach", &
947 : source="J. Chem. Theory Comput.", volume="8", pages="4177-4188", &
948 9520 : year=2012, doi="10.1021/ct300531w")
949 :
950 : CALL add_reference(key=Sabatini2013, &
951 : authors=s2a("R. Sabatini", "T. Gorni", "S. de Gironcoli"), &
952 : title="Nonlocal van der Waals density functional made simple and efficient", &
953 : source="Phys. Rev. B", volume="87", pages="041108(R)", &
954 9520 : year=2013, doi="10.1103/PhysRevB.87.041108")
955 :
956 : CALL add_reference(key=Walewski2014, &
957 : authors=s2a("L. Walewski", "H. Forbert", "D. Marx"), &
958 : title="Reactive path integral quantum simulations of molecules solvated in superfluid helium", &
959 : source="Comput. Phys. Commun.", volume="185", pages="884-899", &
960 9520 : year=2014, doi="10.1016/j.cpc.2013.12.011")
961 :
962 : CALL add_reference(key=Delben2013, &
963 : authors=s2a("M. Del Ben", "J. Hutter", "J. VandeVondele"), &
964 : title="Electron Correlation in the Condensed Phase from a Resolution of "// &
965 : "Identity Approach Based on the Gaussian and Plane Waves Scheme", &
966 : source="J. Chem. Theory Comput.", volume="9", pages="2654-2671", &
967 9520 : year=2013, doi="10.1021/ct4002202")
968 :
969 : CALL add_reference(key=Kikuchi2009, &
970 : authors=s2a("Y. Kikuchi", "Y. Imamura", "H. Nakai"), &
971 : title="One-Body Energy Decomposition Schemes Revisited: Assessment of "// &
972 : "Mulliken-, Grid-, and Conventional Energy Density Analyses", &
973 : source="Int. J. Quantum Chem.", volume="109", pages="2464-2473", &
974 9520 : year=2009, doi="10.1002/qua.22017")
975 :
976 : CALL add_reference(key=Putrino2000, &
977 : authors=s2a("A. Putrino", "D. Sebastiani", "M. Parrinello"), &
978 : title="Generalized Variational Density Functional Perturbation Theory", &
979 : source="J. Chem. Phys.", volume="113", pages="7102-7109", &
980 9520 : year=2000, doi="10.1063/1.1312830")
981 :
982 : CALL add_reference(key=Tran2013, &
983 : authors=s2a("F. Tran", "J. Hutter"), &
984 : title="Nonlocal van der Waals functionals: The case of rare-gas dimers and solids", &
985 : source="J. Chem. Phys.", volume="138", pages="204103", &
986 9520 : year=2013, doi="10.1063/1.4807332")
987 :
988 : CALL add_reference(key=Putrino2002, &
989 : authors=s2a("A. Putrino", "M. Parrinello"), &
990 : title="Anharmonic Raman Spectra in High-Pressure Ice from Ab Initio Simulations", &
991 : source="Phys. Rev. Lett.", volume="88", pages="176401", &
992 9520 : year=2002, doi="10.1103/PhysRevLett.88.176401")
993 :
994 : CALL add_reference(key=Sebastiani2001, &
995 : authors=s2a("D. Sebastiani", "M. Parrinello"), &
996 : title="A New Ab Initio Approach for NMR Chemical Shifts in Periodic Systems", &
997 : source="J. Phys. Chem. A", volume="105", pages="1951-1958", &
998 9520 : year=2001, doi="10.1021/jp002807j")
999 :
1000 : CALL add_reference(key=Weber2009, &
1001 : authors=s2a("V. Weber", "M. Iannuzzi", "S. Giani", "J. Hutter", "R. Declerck", "M. Waroduier"), &
1002 : title="Magnetic Linear Response Properties Calculations with the "// &
1003 : "Gaussian and Augmanted-Plane-Wave Method", &
1004 : source="J. Chem. Phys.", volume="131", pages="014106", &
1005 9520 : year=2009, doi="10.1063/1.3156803")
1006 :
1007 : CALL add_reference(key=Golze2013, &
1008 : authors=s2a("D. Golze", "M. Iannuzzi", "M. T. Nguyen", "D. Passerone", "J. Hutter"), &
1009 : title="Simulation of Adsorption Processes at Metallic Interfaces: "// &
1010 : "An Image Charge Augmented QM/MM Approach", &
1011 : source="J. Chem. Theory Comput.", volume="9", pages="5086-5097", &
1012 9520 : year=2013, doi="10.1021/ct400698y")
1013 :
1014 : CALL add_reference(key=Golze2015, &
1015 : authors=s2a("D. Golze", "J. Hutter", "M. Iannuzzi"), &
1016 : title="Wetting of water on hexagonal boron nitride@Rh(111): "// &
1017 : "a QM/MM model based on atomic charges derived for nano-structured substrates", &
1018 : source="Phys. Chem. Chem. Phys.", volume="17", pages="14307-14316", &
1019 9520 : year=2015, doi="10.1039/C4CP04638B")
1020 :
1021 : CALL add_reference(key=Golze2017a, &
1022 : authors=s2a("D. Golze", "N. Benedikter", "M. Iannuzzi", "J. Wilhelm", "J. Hutter"), &
1023 : title="Fast evaluation of solid harmonic Gaussian integrals for local "// &
1024 : "resolution-of-the-identity methods and range-separated hybrid functionals", &
1025 : source="J. Chem. Phys.", volume="146", pages="034105", &
1026 9520 : year=2017, doi="10.1063/1.4973510")
1027 :
1028 : CALL add_reference(key=Golze2017b, &
1029 : authors=s2a("D. Golze", "M. Iannuzzi", "J. Hutter"), &
1030 : title="Local Fitting of the Kohn-Sham Density in a Gaussian and "// &
1031 : "Plane Waves Scheme for Large-Scale Density Functional Theory Simulations", &
1032 : source="J. Chem. Theory Comput.", volume="13", pages="2202-2214", &
1033 9520 : year=2017, doi="10.1021/acs.jctc.7b00148")
1034 :
1035 : CALL add_reference(key=Fattebert2002, &
1036 : authors=s2a("J. L. Fattebert", "F. Gygi"), &
1037 : title="Density functional theory for efficient ab initio "// &
1038 : "molecular dynamics simulations in solution", &
1039 : source="J. Comput. Chem.", volume="23", pages="662-666", &
1040 9520 : year=2002, doi="10.1002/jcc.10069")
1041 :
1042 : CALL add_reference(key=Andreussi2012, &
1043 : authors=s2a("O. Andreussi", "I. Dabo", "N. Marzari"), &
1044 : title="Revised self-consistent continuum solvation in electronic-structure calculations", &
1045 : source="J. Chem. Phys.", volume="136", pages="064102", &
1046 9520 : year=2012, doi="10.1063/1.3676407")
1047 :
1048 : CALL add_reference(key=Tuckerman1992, &
1049 : authors=s2a("M. Tuckerman", "B. J. Berne", "G. J. Martyna"), &
1050 : title="Reversible multiple time scale molecular dynamics", &
1051 : source="J. Chem. Phys.", volume="97", pages="1990-2001", &
1052 9520 : year=1992, doi="10.1063/1.463137")
1053 :
1054 : CALL add_reference(key=Goedecker2004, &
1055 : authors=s2a("S. Goedecker"), &
1056 : title="Minima hopping: An efficient search method for the global minimum of "// &
1057 : "the potential energy surface of complex molecular systems", &
1058 : source="J. Chem. Phys.", volume="120", pages="9911-9917", &
1059 9520 : year=2004, doi="10.1063/1.1724816")
1060 :
1061 : CALL add_reference(key=Khaliullin2007, &
1062 : authors=s2a("R. Z. Khaliullin", "E. A. Cobar", "R. C. Lochan", &
1063 : "A. T. Bell", "M. Head-Gordon"), &
1064 : title="Unravelling the origin of intermolecular interactions using "// &
1065 : "absolutely localized molecular orbitals", &
1066 : source="J. Phys. Chem. A", volume="111", pages="8753-8765", &
1067 9520 : year=2007, doi="10.1021/jp073685z")
1068 :
1069 : CALL add_reference(key=Khaliullin2008, &
1070 : authors=s2a("R. Z. Khaliullin", "A. T. Bell", "M. Head-Gordon"), &
1071 : title="Analysis of charge transfer effects in molecular complexes "// &
1072 : "based on absolutely localized molecular orbitals", &
1073 : source="J. Chem. Phys.", volume="128", pages="184112", &
1074 9520 : year=2008, doi="10.1063/1.2912041")
1075 :
1076 : CALL add_reference(key=Khaliullin2013, &
1077 : authors=s2a("R. Z. Khaliullin", "J. VandeVondele", "J. Hutter"), &
1078 : title="Efficient Linear-Scaling Density Functional Theory for Molecular Systems", &
1079 : source="J. Chem. Theory Comput.", volume="9", pages="4421-4427", &
1080 9520 : year=2013, doi="10.1021/ct400595k")
1081 :
1082 : CALL add_reference(key=Hutter2014, &
1083 : authors=s2a("J. Hutter", "M. Iannuzzi", "F. Schiffmann", "J. VandeVondele"), &
1084 : title="CP2K: atomistic simulations of condensed matter systems", &
1085 : source="WIREs Comput Mol Sci.", volume="4", pages="15-25", &
1086 9520 : year=2014, doi="10.1002/wcms.1159")
1087 :
1088 : CALL add_reference(key=Kantorovich2008, &
1089 : authors=s2a("L. Kantorovich"), &
1090 : title="Generalized Langevin equation for solids. I. Rigorous derivation and main properties", &
1091 : source="Phys. Rev. B", volume="78", pages="094304", &
1092 9520 : year=2008, doi="10.1103/PhysRevB.78.094304")
1093 :
1094 : CALL add_reference(key=Kantorovich2008a, &
1095 : authors=s2a("L. Kantorovich", "N. Rompotis"), &
1096 : title="Generalized Langevin equation for solids. II. Stochastic boundary "// &
1097 : "conditions for nonequilibrium molecular dynamics simulations", &
1098 : source="Phys. Rev. B", volume="78", pages="094305", &
1099 9520 : year=2008, doi="10.1103/PhysRevB.78.094305")
1100 :
1101 : CALL add_reference(key=Niklasson2014, &
1102 : authors=s2a("E. Rubensson", "A. Niklasson"), &
1103 : title="Interior Eigenvalues from Density Matrix Expansions in "// &
1104 : "Quantum Mechanical Molecular Dynamics", &
1105 : source="SIAM J. Sci. Comput.", volume="36", pages="B147-B170", &
1106 9520 : year=2014, doi="10.1137/130911585")
1107 :
1108 : CALL add_reference(key=Borstnik2014, &
1109 : authors=s2a("U. Borstnik", "J. VandeVondele", "V. Weber", "J. Hutter"), &
1110 : title="Sparse matrix multiplication: The distributed block-compressed sparse row library", &
1111 : source="Parallel Comput.", volume="40", pages="47-58", &
1112 9520 : year=2014, doi="10.1016/j.parco.2014.03.012")
1113 :
1114 : CALL add_reference(key=Rayson2009, &
1115 : authors=s2a("M. J. Rayson", "P. R. Briddon"), &
1116 : title="Highly efficient method for Kohn-Sham density functional "// &
1117 : "calculations of 500-10 000 atom systems", &
1118 : source="Phys. Rev. B", volume="80", pages="205104", &
1119 9520 : year=2009, doi="10.1103/PhysRevB.80.205104")
1120 :
1121 : CALL add_reference(key=Merlot2014, &
1122 : authors=s2a("P. Merlot", "R. Izsak", "A. Borgo", &
1123 : "T. Kjaergaard", "T. Helgaker", "S. Reine"), &
1124 : title="Charge-constrained auxiliary-density-matrix methods for the "// &
1125 : "Hartree-Fock exchange contribution", &
1126 : source="J. Chem. Phys.", volume="141", pages="094104", &
1127 9520 : year=2014, doi="10.1063/1.4894267")
1128 :
1129 : CALL add_reference(key=Lin2009, &
1130 : authors=s2a("L. Lin", "J. F. Lu", "L. X. Ying", "R. Car", "W. N. E"), &
1131 : title="Fast algorithm for extracting the diagonal of the inverse matrix with "// &
1132 : "application to the electronic structure analysis of metallic systems", &
1133 : source="Commun. Math. Sci.", volume="7", pages="755-777", &
1134 9520 : year=2009, doi="10.4310/CMS.2009.v7.n3.a12")
1135 :
1136 : CALL add_reference(key=Lin2013, &
1137 : authors=s2a("L. Lin", "M. Chen", "C. Yang", "L. He"), &
1138 : title="Accelerating atomic orbital-based electronic structure calculation "// &
1139 : "via pole expansion and selected inversion", &
1140 : source="J. Phys. Condens. Matter", volume="25", pages="295501", &
1141 9520 : year=2013, doi="10.1088/0953-8984/25/29/295501")
1142 :
1143 : CALL add_reference(key=DelBen2015, &
1144 : authors=s2a("M. Del Ben", "O. Schuett", "T. Wentz", "P. Messmer", "J. Hutter", "J. VandeVondele"), &
1145 : title="Enabling simulation at the fifth rung of DFT: "// &
1146 : "Large scale RPA calculations with excellent time to solution", &
1147 : source="Comput. Phys. Commun.", volume="187", pages="120-129", &
1148 9520 : year=2015, doi="10.1016/j.cpc.2014.10.021")
1149 :
1150 : CALL add_reference(key=Souza2002, &
1151 : authors=s2a("I. Souza", "J. Iniguez", "D. Vanderbilt"), &
1152 : title="First-principles approach to insulators in finite electric fields", &
1153 : source="Phys. Rev. Lett.", volume="89", pages="117602", &
1154 9520 : year=2002, doi="10.1103/PhysRevLett.89.117602")
1155 :
1156 : CALL add_reference(key=Umari2002, &
1157 : authors=s2a("P. Umari", "A. Pasquarello"), &
1158 : title="Ab initio molecular dynamics in a finite homogeneous electric field", &
1159 : source="Phys. Rev. Lett.", volume="89", pages="157602", &
1160 9520 : year=2002, doi="10.1103/PhysRevLett.89.157602")
1161 :
1162 : CALL add_reference(key=Stengel2009, &
1163 : authors=s2a("M. Stengel", "N. A. Spaldin", "D. Vanderbilt"), &
1164 : title="Ab initio molecular dynamics in a finite homogeneous electric field "// &
1165 : "Electric displacement as the fundamental variable in electronic-structure calculations", &
1166 : source="Nat. Phys.", volume="5", pages="304-308", &
1167 9520 : year=2009, doi="10.1038/NPHYS1185")
1168 :
1169 : CALL add_reference(key=Luber2014, &
1170 : authors=s2a("S. Luber", "M. Iannuzzi", "J. Hutter"), &
1171 : title="Raman spectra from ab initio molecular dynamics and its "// &
1172 : "application to liquid S-methyloxirane", &
1173 : source="J. Chem. Phys.", volume="141", pages="094503", &
1174 9520 : year=2014, doi="10.1063/1.4894425")
1175 :
1176 : CALL add_reference(key=Berghold2011, &
1177 : authors=s2a("G. Berghold", "M. Parrinello", "J. Hutter"), &
1178 : title="Polarized atomic orbitals for linear scaling methods", &
1179 : source="J. Chem. Phys.", volume="116", pages="1800-1810", &
1180 9520 : year=2002, doi="10.1063/1.1431270")
1181 :
1182 : CALL add_reference(key=DelBen2015b, &
1183 : authors=s2a("M. Del Ben", "J. Hutter", "J. VandeVondele"), &
1184 : title="Forces and stress in second order Moller-Plesset perturbation theory "// &
1185 : "for condensed phase systems within the resolution-of-identity "// &
1186 : "Gaussian and plane waves approach", &
1187 : source="J. Chem. Phys.", volume="143", pages="102803", &
1188 9520 : year=2015, doi="10.1063/1.4919238")
1189 :
1190 : CALL add_reference(key=Campana2009, &
1191 : authors=s2a("C. Campana", "B. Mussard", "T. K. Woo"), &
1192 : title="Electrostatic Potential Derived Atomic Charges for "// &
1193 : "Periodic Systems Using a Modified Error Functional", &
1194 : source="J. Chem. Theory Comput.", volume="5", pages="2866", &
1195 9520 : year=2009, doi="10.1021/ct9003405")
1196 :
1197 : CALL add_reference(key=Schiffmann2015, &
1198 : authors=s2a("F. Schiffmann", "J. VandeVondele"), &
1199 : title="Efficient preconditioning of the electronic structure problem in "// &
1200 : "large scale ab initio molecular dynamics simulations", &
1201 : source="J. Chem. Phys.", volume="142", pages="244117", &
1202 9520 : year=2015, doi="10.1063/1.4922988")
1203 :
1204 : CALL add_reference(key=Bruck2014, &
1205 : authors=s2a("S. Bruck", "M. Calderara", "M. H. Bani-Hashemian", "J. VandeVondele", "M. Luisier"), &
1206 : title="Towards ab-initio simulations of nanowire field-effect transistors", &
1207 : source="2014 International Workshop on Computational Electronics (IWCE)", &
1208 9520 : year=2014, doi="10.1109/IWCE.2014.6865831")
1209 :
1210 : CALL add_reference(key=Rappe1992, &
1211 : authors=s2a("A. K. Rappe", "C. J. Casewit", "K. S. Colwell", "W. A. Goddard", "W. M. Skiff"), &
1212 : title="UFF, a full periodic table force field for molecular mechanics "// &
1213 : "and molecular dynamics simulations", &
1214 : source="J. Am. Chem. Soc.", volume="114", pages="10024-10035", &
1215 9520 : year=1992, doi="10.1021/ja00051a040")
1216 :
1217 : CALL add_reference(key=Monkhorst1976, &
1218 : authors=s2a("H. J. Monkhorst", "J. D. Pack"), &
1219 : title="Special points for Brillouin-zone integrations", &
1220 : source="Phys. Rev. B", volume="13", pages="5188-5192", &
1221 9520 : year=1976, doi="10.1103/PhysRevB.13.5188")
1222 :
1223 : CALL add_reference(key=MacDonald1978, &
1224 : authors=s2a("A. H. MacDonald"), &
1225 : title="Comment on special points for Brillouin-zone integrations", &
1226 : source="Phys. Rev. B", volume="18", pages="5897-5899", &
1227 9520 : year=1978, doi="10.1103/PhysRevB.18.5897")
1228 :
1229 : CALL add_reference(key=Gilbert2008, &
1230 : authors=s2a("A. T. B. Gilbert", "N. A. Besley", "P. M. W. Gill"), &
1231 : title="Self-consistent field calculations of excited states using the "// &
1232 : "maximum overlap method (MOM)", &
1233 : source="J. Phys. Chem. A", volume="112", pages="13164-13171", &
1234 9520 : year=2008, doi="10.1021/jp801738f")
1235 :
1236 : CALL add_reference(key=Barca2018, &
1237 : authors=s2a("G. M. J. Barca", "A. T. B. Gilbert", "P. M. W. Gill"), &
1238 : title="Simple models for difficult electronic excitations", &
1239 : source="J. Chem. Theory Comput.", volume="14", pages="1501-1509", &
1240 9520 : year=2018, doi="10.1021/acs.jctc.7b00994")
1241 :
1242 : CALL add_reference(key=Schonherr2014, &
1243 : authors=s2a("M. Schonherr", "B. Slater", "J. Hutter", "J. VandeVondele"), &
1244 : title="Dielectric Properties of Water Ice, the Ice Ih/XI Phase Transition, "// &
1245 : "and an Assessment of Density Functional Theory", &
1246 : source="J. Phys. Chem. B", volume="118", pages="590-596", &
1247 9520 : year=2014, doi="10.1021/jp4103355")
1248 :
1249 : CALL add_reference(key=Ceriotti2014, &
1250 : authors=s2a("M. Ceriotti", "J. More", "D. E. Manolopoulos"), &
1251 : title="i-PI: A Python interface for ab initio path integral molecular dynamics simulations", &
1252 : source="Comput. Phys. Commun.", volume="185", pages="1019-1026", &
1253 9520 : year=2014, doi="10.1016/j.cpc.2013.10.027")
1254 :
1255 : CALL add_reference(key=BaniHashemian2016, &
1256 : authors=s2a("M. H. Bani-Hashemian", "S. Bruck", "M. Luisier", "J. VandeVondele"), &
1257 : title="A generalized Poisson solver for first-principles device simulations", &
1258 : source="J. Chem. Phys.", volume="144", pages="044113", &
1259 9520 : year=2016, doi="10.1063/1.4940796")
1260 :
1261 : CALL add_reference(key=Kapil2016, &
1262 : authors=s2a("V. Kapil", "J. VandeVondele", "M. Ceriotti"), &
1263 : title="Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps "// &
1264 : "in real and imaginary time: Using density functional theory to accelerate wavefunction methods", &
1265 : source="J. Chem. Phys.", volume="144", pages="054111", &
1266 9520 : year=2016, doi="10.1063/1.4941091")
1267 :
1268 : CALL add_reference(key=Heinzmann1976, &
1269 : authors=s2a("R. Heinzmann", "R. Ahlrichs"), &
1270 : title="Population analysis based on occupation numbers of modified atomic orbitals (MAOs)", &
1271 : source="Theoret. Chim. Acta", volume="42", pages="33-45", &
1272 9520 : year=1976, doi="10.1007/BF00548289")
1273 :
1274 : CALL add_reference(key=Ehrhardt1985, &
1275 : authors=s2a("C. Ehrhardt", "R. Ahlrichs"), &
1276 : title="Population analysis based on occupation numbers II. Relationship between shared "// &
1277 : "electron numbers and bond energies and characterization of hypervalent contributions", &
1278 : source="Theoret. Chim. Acta", volume="68", pages="231-245", &
1279 9520 : year=1985, doi="10.1007/BF00526774")
1280 :
1281 : CALL add_reference(key=Rybkin2016, &
1282 : authors=s2a("V. V. Rybkin", "J. VandeVondele"), &
1283 : title="Spin-Unrestricted Second-Order Moller-Plesset (MP2) Forces for the Condensed Phase: "// &
1284 : "From Molecular Radicals to F-Centers in Solids", &
1285 : source="J. Chem. Theory Comput.", volume="12", pages="2214-2223", &
1286 9520 : year=2016, doi="10.1021/acs.jctc.6b00015")
1287 :
1288 : CALL add_reference(key=West2006, &
1289 : authors=s2a("D. West", "S. K. Estreicher"), &
1290 : title="First-Principles Calculations of Vibrational Lifetimes and Decay Channels:"// &
1291 : " Hydrogen-Related Modes in Si", &
1292 : source="Phys. Rev. Lett.", volume="96", pages="115504", &
1293 9520 : year=2006, doi="10.1103/PhysRevLett.96.115504")
1294 :
1295 : CALL add_reference(key=Bates2013, &
1296 : authors=s2a("J. E. Bates"), &
1297 : title="Communication: Random phase approximation renormalized many-body perturbation theory", &
1298 : source="J. Chem. Phys.", volume="139", pages="171103", &
1299 9520 : year=2013, doi="10.1063/1.4827254")
1300 :
1301 : CALL add_reference(key=Andermatt2016, &
1302 : authors=s2a("S. Andermatt", "J. Cha", "F. Schiffmann", "J. VandeVondele"), &
1303 : title="Combining Linear-Scaling DFT with Subsystem DFT in Born Oppenheimer "// &
1304 : "and Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in Solution", &
1305 : source="J. Chem. Theory Comput.", volume="12", pages="3214-3227", &
1306 9520 : year=2016, doi="10.1021/acs.jctc.6b00398")
1307 :
1308 : CALL add_reference(key=Zhu2016, &
1309 : authors=s2a("L. Zhu", "M. Amsler", "T. Fuhrer", "B. Schaefer", "S. Faraji", "S. Rostami", &
1310 : "S. A. Ghasemi", "A. Sadeghi", "M. Grauzinyte", "C. Wolverton", "S. Goedecker"), &
1311 : title="A fingerprint based metric for measuring similarities of crystalline structures", &
1312 : source="J. Chem. Phys.", volume="144", pages="034203", &
1313 9520 : year=2016, doi="10.1063/1.4940026")
1314 :
1315 : CALL add_reference(key=Schuett2016, &
1316 : authors=s2a("O. Schuett", "P. Messmer", "J. Hutter", "J. VandeVondele"), &
1317 : title="GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory", &
1318 : source="Electronic Structure Calculations on Graphics Processing Units", pages="173-190", &
1319 9520 : year=2016, doi="10.1002/9781118670712.ch8")
1320 :
1321 : CALL add_reference(key=Schran2020a, &
1322 : authors=s2a("C. Schran", "J. Behler", "D. Marx"), &
1323 : title="Automated Fitting of Neural Network Potentials at Coupled Cluster Accuracy: "// &
1324 : "Protonated Water Clusters as Testing Ground", &
1325 : source="J. Chem. Theory Comput.", volume="16", pages="88-99", &
1326 9520 : year=2020, doi="10.1021/acs.jctc.9b00805")
1327 :
1328 : CALL add_reference(key=Schran2020b, &
1329 : authors=s2a("C. Schran", "K. Brezina", "O. Marsalek"), &
1330 : title="Committee neural network potentials control generalization errors and enable active learning", &
1331 : source="J. Chem. Phys.", volume="153", pages="104105", &
1332 9520 : year=2020, doi="10.1063/5.0016004")
1333 :
1334 : CALL add_reference(key=Behler2007, &
1335 : authors=s2a("J. Behler", "M. Parrinello"), &
1336 : title="Generalized neural-network representation of high-dimensional potential-energy surfaces", &
1337 : source="Phys. Rev. Lett.", volume="98", pages="146401", &
1338 9520 : year=2007, doi="10.1103/PhysRevLett.98.146401")
1339 :
1340 : CALL add_reference(key=Behler2011, &
1341 : authors=s2a("J. Behler"), &
1342 : title="Atom-centered symmetry functions for constructing high-dimensional neural network potentials", &
1343 : source="J. Chem. Phys.", volume="134", pages="074106", &
1344 9520 : year=2011, doi="10.1063/1.3553717")
1345 :
1346 : CALL add_reference(key=Lu2004, &
1347 : authors=s2a("W. C. Lu", "C. Z. Wang", "M. W. Schmidt", "L. Bytautas", "K. M. Ho", "K. Ruedenberg"), &
1348 : title="Molecule intrinsic minimal basis sets. I. Exact resolution of ab initio "// &
1349 : "optimized molecular orbitals in terms of deformed atomic minimal-basis orbitals", &
1350 : source="J. Chem. Phys.", volume="120", pages="2629-2637", &
1351 9520 : year=2004, doi="10.1063/1.1638731")
1352 :
1353 : CALL add_reference(key=Migliore2009, &
1354 : authors=s2a("A. Migliore"), &
1355 : title="Full-electron calculation of effective electronic couplings and excitation energies of charge "// &
1356 : "transfer states: Application to hole transfer in DNA stacks ", &
1357 : source="J. Chem. Phys.", volume="131", pages="114113", &
1358 9520 : year=2009, doi="10.1063/1.3232007")
1359 :
1360 : CALL add_reference(key=Mavros2015, &
1361 : authors=s2a("M. G. Mavros", "T. Van Voorhis"), &
1362 : title="Communication: CDFT-CI couplings can be unreliable when there is fractional charge transfer", &
1363 : source="J. Chem. Phys.", volume="143", pages="231102", &
1364 9520 : year=2015, doi="10.1063/1.4938103")
1365 :
1366 : CALL add_reference(key=Becke1988b, &
1367 : authors=s2a("A. D. Becke"), &
1368 : title="A multicenter numerical integration scheme for polyatomic molecules", &
1369 : source="J. Chem. Phys.", volume="88", pages="2547-2553", &
1370 9520 : year=1988, doi="10.1063/1.454033")
1371 :
1372 : CALL add_reference(key=Holmberg2017, &
1373 : authors=s2a("N. Holmberg", "K. Laasonen"), &
1374 : title="Efficient Constrained Density Functional Theory Implementation for Simulation of "// &
1375 : "Condensed Phase Electron Transfer Reactions", &
1376 : source="J. Chem. Theory Comput.", volume="13", pages="587-601", &
1377 9520 : year=2017, doi="10.1021/acs.jctc.6b01085")
1378 :
1379 : CALL add_reference(key=Marek2014, &
1380 : authors=s2a("A. Marek", "V. Blum", "R. Johanni", "V. Havu", "B. Lang", &
1381 : "T. Auckenthaler", "A. Heinecke", "H. Bungartz", "H. Lederer"), &
1382 : title="The ELPA library: scalable parallel eigenvalue solutions for "// &
1383 : "electronic structure theory and computational science", &
1384 : source="J. Phys. Condens. Matter", volume="26", pages="213201", &
1385 9520 : year=2014, doi="10.1088/0953-8984/26/21/213201")
1386 :
1387 : CALL add_reference(key=VanVoorhis2015, &
1388 : authors=s2a("T. VanVoorhis", "M. Welborn", "J. Chen", "L. Wang"), &
1389 : title="Why many semiempirical molecular orbital fail for liquid water and how to fix them", &
1390 : source="J. Comput. Chem.", volume="36", pages="934-939", &
1391 9520 : year=2015, doi="10.1002/jcc.23887")
1392 :
1393 : CALL add_reference(key=Stoychev2016, &
1394 : authors=s2a("G. L. Stoychev", "A. A. Auer", "F. Neese"), &
1395 : title="Automatic Generation of Auxiliary Basis Sets", &
1396 : source="J. Chem. Theory Comput.", volume="13", pages="554-562", &
1397 9520 : year=2017, doi="10.1021/acs.jctc.6b01041")
1398 :
1399 : CALL add_reference(key=Kondov2007, &
1400 : authors=s2a("I. Kondov", "M. Cizek", "C. Benesch", "H. Wang", "M. Thoss"), &
1401 : title="Quantum dynamics of photoinduced electron-transfer reactions in dye-semiconductor systems: "// &
1402 : "First-principles description and application to coumarin 343-TiO2", &
1403 : source="J. Phys. Chem. C", volume="111", pages="11970-11981", &
1404 9520 : year=2007, doi="10.1021/jp072217m")
1405 :
1406 : CALL add_reference(key=Futera2017, &
1407 : authors=s2a("Z. Futera", "J. Blumberger"), &
1408 : title="Electronic Couplings for Charge Transfer across Molecule/Metal and "// &
1409 : "Molecule/Semiconductor Interfaces: Performance of the Projector Operator-Based Diabatization Approach", &
1410 : source="J. Phys. Chem. C", volume="121", pages="19677-19689", &
1411 9520 : year=2017, doi="10.1021/acs.jpcc.7b06566")
1412 :
1413 : CALL add_reference(key=Bailey2006, &
1414 : authors=s2a("A. R. Rocha", "V. M. Garcia-Suarez", "S. Bailey", "C. Lambert", "J. Ferrer", "S. Sanvito"), &
1415 : title="Spin and molecular electronics in atomically generated orbital landscapes", &
1416 : source="Phys. Rev. B", volume="73", pages="085414", &
1417 9520 : year=2006, doi="10.1103/PhysRevB.73.085414")
1418 :
1419 : CALL add_reference(key=Papior2017, &
1420 : authors=s2a("N. Papior", "N. Lorente", "T. Frederiksen", "A. Garcia", "M. Brandbyge"), &
1421 : title="Improvements on non-equilibrium and transport Green function techniques", &
1422 : source="Comput. Phys. Commun.", volume="212", pages="8-24", &
1423 9520 : year=2017, doi="10.1016/j.cpc.2016.09.022")
1424 :
1425 : CALL add_reference(key=Brieuc2016, &
1426 : authors=s2a("F. Brieuc", "H. Dammak", "M. Hayoun"), &
1427 : title="Quantum thermal Bath for Path Integral Molecular Dynamics Simulation", &
1428 : source="J. Chem. Theory Comput.", volume="12", pages="1351-1359", &
1429 9520 : year=2016, doi="10.1021/acs.jctc.5b01146")
1430 :
1431 : CALL add_reference(key=Huang2011, &
1432 : authors=s2a("C. Huang", "M. Pavone", "E. A. Carter"), &
1433 : title="Quantum mechanical embedding theory based on a unique embedding potential", &
1434 : source="J. Chem. Phys.", volume="134", pages="154110", &
1435 9520 : year=2011, doi="10.1063/1.3577516")
1436 :
1437 : CALL add_reference(key=Heaton_Burgess2007, &
1438 : authors=s2a("T. Heaton-Burgess", "F. A. Bulat", "W. T. Yang"), &
1439 : title="Optimized effective potentials in finite basis sets", &
1440 : source="Phys. Rev. Lett.", volume="98", pages="256401", &
1441 9520 : year=2007, doi="10.1103/PhysRevLett.98.256401")
1442 :
1443 : CALL add_reference(key=Scheiber2018, &
1444 : authors=s2a("H. Scheiber", "Y. Shi", "R. Z. Khaliullin"), &
1445 : title="Compact orbitals enable low-cost linear-scaling ab initio "// &
1446 : "molecular dynamics for weakly-interacting systems", &
1447 : source="J. Chem. Phys.", volume="148", pages="231103", &
1448 9520 : year=2018, doi="10.1063/1.5029939")
1449 :
1450 : CALL add_reference(key=Schuett2018, &
1451 : authors=s2a("O. Schuett", "J. VandeVondele"), &
1452 : title="Machine Learning Adaptive Basis Sets for Efficient Large Scale "// &
1453 : "Density Functional Theory Simulation", &
1454 : source="J. Chem. Theory Comput.", volume="14", pages="4168-4175", &
1455 9520 : year=2018, doi="10.1021/acs.jctc.8b00378")
1456 :
1457 : CALL add_reference(key=Holmberg2018, &
1458 : authors=s2a("N. Holmberg", "K. Laasonen"), &
1459 : title="Diabatic model for electrochemical hydrogen evolution based on "// &
1460 : "constrained DFT configuration interaction", &
1461 : source="J. Chem. Phys.", volume="149", pages="104702", &
1462 9520 : year=2018, doi="10.1063/1.5038959")
1463 :
1464 : CALL add_reference(key=Togo2018, &
1465 : authors=s2a("A. Togo", "I. Tanaka"), &
1466 : title="Spglib : a software library for crystal symmetry search", &
1467 : source="arXiv", pages="1808.01590", &
1468 9520 : year=2018)
1469 :
1470 : CALL add_reference(key=Staub2019, &
1471 : authors=s2a("R. Staub", "M. Iannuzzi", "R. Z. Khaliullin", "S. N. Steinmann"), &
1472 : title="Energy Decomposition Analysis for Metal Surface-Adsorbate Interactions "// &
1473 : "by Block Localized Wave Functions", &
1474 : source="J. Chem. Theory Comput.", volume="15", pages="265-275", &
1475 9520 : year=2019, doi="10.1021/acs.jctc.8b00957")
1476 :
1477 : CALL add_reference(key=Clabaut2020, &
1478 : authors=s2a("P. Clabaut", "P. Fleurat-Lessard", "C. Michel", "S. N. Steinmann"), &
1479 : title="Ten Facets, One Force Field: The GAL19 Force Field for Water-Noble Metal Interfaces", &
1480 : source="J. Chem. Theory Comput.", volume="16", pages="4565-4578", &
1481 9520 : year=2020, doi="10.1021/acs.jctc.0c00091")
1482 :
1483 : CALL add_reference(key=Clabaut2021, &
1484 : authors=s2a("P. Clabaut"), &
1485 : title="Solvation and adsorptions at the solid/water interface: Developments and applications", &
1486 : source="Ph.D. thesis at Université de Lyon", &
1487 9520 : year=2021)
1488 :
1489 : CALL add_reference(key=Richters2018, &
1490 : authors=s2a("D. Richters", "M. Lass", "A. Walther", "C. Plessl", "T. D. Kuehne"), &
1491 : title="A General Algorithm to Calculate the Inverse Principal p-th Root of "// &
1492 : "Symmetric Positive Definite Matrices", &
1493 : source="Commun. Comput. Phys.", volume="25", pages="564-585", &
1494 9520 : year=2018, doi="10.4208/cicp.OA-2018-0053")
1495 :
1496 : CALL add_reference(key=Kruse2012, &
1497 : authors=s2a("H. Kruse", "S. Grimme"), &
1498 : title="A geometrical correction for the inter- and intra-molecular basis set superposition error "// &
1499 : "in Hartree-Fock and density functional theory calculations for large systems", &
1500 : source="J. Chem. Phys.", volume="136", pages="154101", &
1501 9520 : year=2012, doi="10.1063/1.3700154")
1502 :
1503 : CALL add_reference(key=Ren2011, &
1504 : authors=s2a("X. Ren", "A. Tkatchenko", "P. Rinke", "M. Scheffler"), &
1505 : title="Beyond the Random-Phase Approximation for the Electron Correlation Energy: "// &
1506 : "The Importance of Single Excitations", &
1507 : source="Phys. Rev. Lett.", volume="106", pages="153003", &
1508 9520 : year=2011, doi="10.1103/PhysRevLett.106.153003")
1509 :
1510 : CALL add_reference(key=Ren2013, &
1511 : authors=s2a("X. Ren", "P. Rinke", "G. Scuseria", "M. Scheffler"), &
1512 : title="Renormalized second-order perturbation theory for the electron correlation energy: "// &
1513 : "Concept, implementation, and benchmarks", &
1514 : source="Phys. Rev. B", volume="88", pages="035120", &
1515 9520 : year=2013, doi="10.1103/PhysRevB.88.035120")
1516 :
1517 : CALL add_reference(key=Martin2003, &
1518 : authors=s2a("R. L. Martin"), &
1519 : title="Natural transition orbitals", &
1520 : source="J. Chem. Phys.", volume="118", pages="4775-4777", &
1521 9520 : year=2003, doi="10.1063/1.1558471")
1522 :
1523 : CALL add_reference(key=Cohen2000, &
1524 : authors=s2a("M. H. Cohen", "D. Frydel", "K. Burke", "E. Engel"), &
1525 : title="Total energy density as an interpretative tool", &
1526 : source="J. Chem. Phys.", volume="113", pages="2990", &
1527 9520 : year=2000, doi="10.1063/1.1286805")
1528 :
1529 : CALL add_reference(key=Rogers2002, &
1530 : authors=s2a("C. L. Rogers", "A. M. Rappe"), &
1531 : title="Geometric formulation of quantum stress fields", &
1532 : source="Phys. Rev. B", volume="65", pages="224117", &
1533 9520 : year=2002, doi="10.1103/PhysRevB.65.224117")
1534 :
1535 : CALL add_reference(key=Filippetti2000, &
1536 : authors=s2a("A. Filippetti", "V. Fiorentini"), &
1537 : title="Theory and applications of the stress density", &
1538 : source="Phys. Rev. B", volume="61", pages="8433", &
1539 9520 : year=2000, doi="10.1103/PhysRevB.61.8433")
1540 :
1541 : CALL add_reference(key=Limpanuparb2011, &
1542 : authors=s2a("T. Limpanuparb", "P. M. W. Gill"), &
1543 : title="Resolutions of the Coulomb Operator: V. The Long-Range Ewald Operator", &
1544 : source="J. Chem. Theory Comput.", volume="7", pages="2353-2357", &
1545 9520 : year=2011, doi="10.1021/ct200305n")
1546 :
1547 : CALL add_reference(key=Yin2017, &
1548 : authors=s2a("W. Yin", "M. Krack", "X. Li", "L. Chen", "L. Liu"), &
1549 : title="Periodic continuum solvation model integrated with "// &
1550 : "first-principles calculations for solid surfaces", &
1551 : source="Prog. Nat. Sci.", volume="27", pages="283-288", &
1552 9520 : year=2017, doi="10.1016/j.pnsc.2017.03.003")
1553 :
1554 : CALL add_reference(key=Goerigk2017, &
1555 : authors=s2a("L. Goerigk", "A. Hansen", "C. Bauer", &
1556 : "S. Ehrlich", "A. Najibi", "S. Grimme"), &
1557 : title="A look at the density functional theory zoo with the advanced GMTKN55 database for "// &
1558 : "general main group thermochemistry, kinetics and noncovalent interactions", &
1559 : source="Phys. Chem. Chem. Phys.", volume="19", pages="32184-32215", &
1560 9520 : year=2017, doi="10.1039/C7CP04913G")
1561 :
1562 : CALL add_reference(key=Wilhelm2016a, &
1563 : authors=s2a("J. Wilhelm", "M. Del Ben", "J. Hutter"), &
1564 : title="GW in the Gaussian and plane waves scheme with application to linear acenes", &
1565 : source="J. Chem. Theory Comput.", volume="12", pages="3623-3635", &
1566 9520 : year=2016, doi="10.1021/acs.jctc.6b00380")
1567 :
1568 : CALL add_reference(key=Wilhelm2016b, &
1569 : authors=s2a("J. Wilhelm", "P. Seewald", "M. Del Ben", "J. Hutter"), &
1570 : title="Large-Scale Cubic-Scaling Random Phase Approximation Correlation", &
1571 : source="J. Chem. Theory Comput.", volume="12", pages="5851-5859", &
1572 9520 : year=2016, doi="10.1021/acs.jctc.6b00840")
1573 :
1574 : CALL add_reference(key=Wilhelm2017, &
1575 : authors=s2a("J. Wilhelm", "J. Hutter"), &
1576 : title="Periodic GW calculations in the Gaussian and plane-waves scheme", &
1577 : source="Phys. Rev. B", volume="95", pages="235123", &
1578 9520 : year=2017, doi="10.1103/PhysRevB.95.235123")
1579 :
1580 : CALL add_reference(key=Wilhelm2018, &
1581 : authors=s2a("J. Wilhelm", "D. Golze", "L. Talirz", "J. Hutter", "C. A. Pignedoli"), &
1582 : title="Toward GW calculations on thousands of atoms", &
1583 : source="J. Phys. Chem. Lett.", volume="9", pages="306-312", &
1584 9520 : year=2018, doi="10.1021/acs.jpclett.7b02740")
1585 :
1586 : CALL add_reference(key=Wilhelm2021, &
1587 : authors=s2a("J. Wilhelm", "P. Seewald", "D. Golze"), &
1588 : title="Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene Nanosheets", &
1589 : source="J. Chem. Theory Comput.", volume="9", pages="1662-1677", &
1590 9520 : year=2021, doi="10.1021/acs.jctc.0c01282")
1591 :
1592 : CALL add_reference(key=Lass2018, &
1593 : authors=s2a("M. Lass", "S. Mohr", "H. Wiebeler", "T. D. Kuehne", "C. Plessl"), &
1594 : title="A Massively Parallel Algorithm for the Approximate Calculation of "// &
1595 : "Inverse P-Th Roots of Large Sparse Matrices", &
1596 : source="Proceedings of the Platform for Advanced Scientific Computing (PASC) Conference", &
1597 9520 : year=2018, doi="10.1145/3218176.3218231")
1598 :
1599 : CALL add_reference(key=cp2kqs2020, &
1600 : authors=s2a("T. D. Kuehne", "M. Iannuzzi", "M. Del Ben", "V. V. Rybkin", &
1601 : "P. Seewald", "F. Stein", "T. Laino", "R. Z. Khaliullin", &
1602 : "O. Schuett", "F. Schiffmann", "D. Golze", "J. Wilhelm", &
1603 : "S. Chulkov", "M. H. Bani-Hashemian", "V. Weber", &
1604 : "U. Borstnik", "M. Taillefumier", "A. S. Jakobovits", &
1605 : "A. Lazzaro", "H. Pabst", "T. Mueller", "R. Schade", "M. Guidon", &
1606 : "S. Andermatt", "N. Holmberg", "G. K. Schenter", "A. Hehn", &
1607 : "A. Bussy", "F. Belleflamme", "G. Tabacchi", "A. Gloess", &
1608 : "M. Lass", "I. Bethune", "C. J. Mundy", "C. Plessl", &
1609 : "M. Watkins", "J. VandeVondele", "M. Krack", "J. Hutter"), &
1610 : title="CP2K: An electronic structure and molecular dynamics software package - Quickstep: "// &
1611 : "Efficient and accurate electronic structure calculations", &
1612 : source="J. Chem. Phys.", volume="152", pages="194103", &
1613 9520 : year=2020, doi="10.1063/5.0007045")
1614 :
1615 : CALL add_reference(key=Rycroft2009, &
1616 : authors=s2a("C. H. Rycroft"), &
1617 : title="VORO++: A three-dimensional Voronoi cell library in C++", &
1618 : source="Chaos", volume="19", pages="041111", &
1619 9520 : year=2009, doi="10.1063/1.3215722")
1620 :
1621 : CALL add_reference(key=Thomas2015, &
1622 : authors=s2a("M. Thomas", "M. Brehm", "B. Kirchner"), &
1623 : title="Voronoi dipole moments for the simulation of bulk phase vibrational spectra", &
1624 : source="Phys. Chem. Chem. Phys.", volume="17", pages="3207-3213", &
1625 9520 : year=2015, doi="10.1039/C4CP05272B")
1626 :
1627 : CALL add_reference(key=Brehm2018, &
1628 : authors=s2a("M. Brehm", "M. Thomas"), &
1629 : title="An Efficient Lossless Compression Algorithm for Trajectories of "// &
1630 : "Atom Positions and Volumetric Data", &
1631 : source="J. Chem. Inf. Model.", volume="58", pages="2092-2107", &
1632 9520 : year=2018, doi="10.1021/acs.jcim.8b00501")
1633 :
1634 : CALL add_reference(key=Brehm2020, &
1635 : authors=s2a("M. Brehm", "M. Thomas", "S. Gehrke", "B. Kirchner"), &
1636 : title="TRAVIS - A free analyzer for trajectories from molecular simulation", &
1637 : source="J. Chem. Phys.", volume="152", pages="164105", &
1638 9520 : year=2020, doi="10.1063/5.0005078")
1639 :
1640 : CALL add_reference(key=Shigeta2001, &
1641 : authors=s2a("Y. Shigeta", "A. M. Ferreira", "V. G. Zakrzewski", "J. V. Ortiz"), &
1642 : title="Electron propagator calculations with Kohn–Sham reference states", &
1643 : source="Int. J. Quantum Chem.", volume="85", pages="411-420", &
1644 9520 : year=2001, doi="10.1002/qua.1543")
1645 :
1646 : CALL add_reference(key=Bussy2021a, &
1647 : authors=s2a("A. Bussy", "J. Hutter"), &
1648 : title="Efficient and low-scaling linear-response time-dependent density "// &
1649 : "functional theory implementation for core-level spectroscopy of large and periodic systems", &
1650 : source="Phys. Chem. Chem. Phys.", volume="23", pages="4736-4746", &
1651 9520 : year=2021, doi="10.1039/D0CP06164F")
1652 :
1653 : CALL add_reference(key=Bussy2021b, &
1654 : authors=s2a("A. Bussy", "J. Hutter"), &
1655 : title="First-principles correction scheme for linear-response time-dependent density "// &
1656 : "functional theory calculations of core electronic states", &
1657 : source="J. Chem. Phys.", volume="155", pages="034108", &
1658 9520 : year=2021, doi="10.1063/5.0058124")
1659 :
1660 : CALL add_reference(key=Bussy2023, &
1661 : authors=s2a("A. Bussy", "O. Schuett", "J. Hutter"), &
1662 : title="Sparse tensor based nuclear gradients for periodic Hartree-Fock and "// &
1663 : "low-scaling correlated wave function methods in the CP2K software package: "// &
1664 : "A massively parallel and GPU accelerated implementation.", &
1665 : source="J. Chem. Phys.", volume="158", pages="164109", &
1666 9520 : year=2023, doi="10.1063/5.0144493")
1667 :
1668 : CALL add_reference(key=Bussy2024, &
1669 : authors=s2a("A. Bussy", "J. Hutter"), &
1670 : title="Efficient periodic resolution-of-the-identity Hartree–Fock exchange "// &
1671 : "method with k-point sampling and Gaussian basis sets", &
1672 : source="J. Chem. Phys.", volume="160", pages="064116", &
1673 9520 : year=2024, doi="10.1063/5.0189659")
1674 :
1675 : CALL add_reference(key=Heinecke2016, &
1676 : authors=s2a("A. Heinecke", "G. Henry", "M. Hutchinson", "H. Pabst"), &
1677 : title="LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Generation", &
1678 : source="Proceedings of Intl. Supercomputing Conference", pages="981-991", &
1679 9520 : year=2016, doi="10.1109/SC.2016.83")
1680 :
1681 : CALL add_reference(key=Brehm2021, &
1682 : authors=s2a("M. Brehm", "M. Thomas"), &
1683 : title="Optimized Atomic Partial Charges and Radii Defined by "// &
1684 : "Radical Voronoi Tessellation of Bulk Phase Simulations", &
1685 : source="Molecules", volume="26", pages="1875", &
1686 9520 : year=2021, doi="10.3390/molecules26071875")
1687 :
1688 : CALL add_reference(key=Ditler2021, &
1689 : authors=s2a("E. Ditler", "C. Kumar", "S. Luber"), &
1690 : title="Analytic calculation and analysis of atomic polar tensors for molecules "// &
1691 : "and materials using the Gaussian and plane waves approach", &
1692 : source="J. Chem. Phys.", volume="154", pages="104121", &
1693 9520 : year=2021, doi="10.1063/5.0041056")
1694 :
1695 : CALL add_reference(key=Ditler2022, &
1696 : authors=s2a("E. Ditler", "T. Zimmermann", "C. Kumar", "S. Luber"), &
1697 : title="Implementation of Nuclear Velocity Perturbation and Magnetic Field "// &
1698 : "Perturbation Theory in CP2K and Their Application to Vibrational Circular Dichroism", &
1699 : source="J. Chem. Theory Comput.", volume="18", pages="2448-2461", &
1700 9520 : year=2022, doi="10.1021/acs.jctc.2c00006")
1701 :
1702 : CALL add_reference(key=Mattiat2019, &
1703 : authors=s2a("J. Mattiat", "S. Luber"), &
1704 : title="Vibrational (resonance) Raman optical activity with "// &
1705 : "real time time dependent density functional theory", &
1706 : source="J. Chem. Phys.", volume="151", pages="234110", &
1707 9520 : year=2019, doi="10.1063/1.5132294")
1708 :
1709 : CALL add_reference(key=Mattiat2022, &
1710 : authors=s2a("J. Mattiat", "S. Luber"), &
1711 : title="Comparison of Length, Velocity, and Symmetric Gauges for the Calculation of "// &
1712 : "Absorption and Electric Circular Dichroism Spectra with "// &
1713 : "Real-Time Time-Dependent Density Functional Theory", &
1714 : source="J. Chem. Theory Comput.", volume="18", pages="5513-5526", &
1715 9520 : year=2022, doi="10.1021/acs.jctc.2c00644")
1716 :
1717 : CALL add_reference(key=Belleflamme2023, &
1718 : authors=s2a("F. Belleflamme", "A. Hehn", "M. Iannuzzi", "J. Hutter"), &
1719 : title="A variational formulation of the Harris functional as a correction to "// &
1720 : "approximate Kohn–Sham density functional theory", &
1721 : source="J. Chem. Phys.", volume="158", pages="054111", &
1722 9520 : year=2023, doi="10.1063/5.0122671")
1723 :
1724 : CALL add_reference(key=Knizia2013, &
1725 : authors=s2a("G. Knizia"), &
1726 : title="Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts", &
1727 : source="J. Chem. Theory Comput.", volume="9", pages="4834-4843", &
1728 9520 : year=2013, doi="10.1021/ct400687b")
1729 :
1730 : CALL add_reference(key=Musaelian2023, &
1731 : authors=s2a("A. Musaelian", "S. Batzner", "A. Johansson", &
1732 : "L. Sun", "C. J. Owen", "M. Kornbluth", "B. Kozinsky"), &
1733 : title="Learning local equivariant representations for large-scale atomistic dynamics", &
1734 : source="Nat. Commun.", volume="14", pages="579", &
1735 9520 : year=2023, doi="10.1038/s41467-023-36329-y")
1736 :
1737 : CALL add_reference(key=Eriksen2020, &
1738 : authors=s2a("J. J. Eriksen"), &
1739 : title="Mean-Field density matrix decompositions", &
1740 : source="J. Chem. Phys.", volume="153", pages="214109", &
1741 9520 : year=2020, doi="10.1063/5.0030764")
1742 :
1743 : CALL add_reference(key=Graml2024, &
1744 : authors=s2a("M. Graml", "K. Zollner", &
1745 : "D. Hernangómez-Pérez", "P. E. Faria Junior", "J. Wilhelm"), &
1746 : title="Low-scaling GW algorithm applied to twisted transition-metal dichalcogenide heterobilayers", &
1747 : source="J. Chem. Theory Comput.", volume="20", pages="2202-2208", &
1748 9520 : year=2024, doi="10.1021/acs.jctc.3c01230")
1749 :
1750 : CALL add_reference(key=Wang2018, &
1751 : authors=s2a("H. Wang", "L. Zhang", "J. Han", "W. E"), &
1752 : title="DeePMD-kit: A Deep Learning Package for Many-body Potential Energy "// &
1753 : "Representation and Molecular Dynamics", &
1754 : source="Comput. Phys. Commun.", volume="228", pages=" 178-184", &
1755 9520 : year=2018, doi="10.1016/j.cpc.2018.03.016")
1756 :
1757 : CALL add_reference(key=Zeng2023, &
1758 : authors=s2a("J. Zeng", "D. Zhang", "D. Lu", "P. Mo", "Z. Li", &
1759 : "Y. Chen", "M. Rynik", "L. Huang", "Z. Li", "S. Shi", &
1760 : "Y. Wang", "H. Ye", "P. Tuo", "J. Yang", "Y. Ding", &
1761 : "Y. Li", "D. Tisi", "Q. Zeng", "H. Bao", "Y. Xia", &
1762 : "J. Huang", "K. Muraoka", "Y. Wang", "J. Chang", "F. Yuan", &
1763 : "S. L. Bore", "C. Cai", "Y. Lin", "B. Wang", "J. Xu", &
1764 : "J. Zhu", "C. Luo", "Y. Zhang", "R. E. A. Goodall", &
1765 : "W. Liang", "A. K. Singh", "S. Yao", "J. Zhang", &
1766 : "R. Wentzcovitch", "J. Han", "J. Liu", "W. Jia", "D. M. York", &
1767 : "W. E", "R. Car", "L. Zhang", "H. Wang"), &
1768 : title="DeePMD-kit v2: A software package for deep potential models", &
1769 : source="J. Chem. Phys.", volume="159", pages="054801", &
1770 9520 : year=2023, doi="10.1063/5.0155600")
1771 :
1772 : CALL add_reference(key=Solca2024, &
1773 : authors=s2a("R. Solcà", "M. Simberg", "R. Meli", &
1774 : "A. Invernizzi", "A. Reverdell", "J. Biddiscombe"), &
1775 : title="DLA-Future: A Task-Based Linear Algebra Library "// &
1776 : "Which Provides a GPU-Enabled Distributed Eigensolver", &
1777 : source="Asynchronous Many-Task Systems and Applications (WAMTA2024)", &
1778 9520 : year=2024, doi="10.1007/978-3-031-61763-8_13")
1779 :
1780 : CALL add_reference(key=Caldeweyher2017, &
1781 : authors=s2a("E. Caldeweyher", "C. Bannwarth", "S. Grimme"), &
1782 : title="Extension of the D3 dispersion coefficient model", &
1783 : source="J. Chem. Phys.", volume="147", pages="034112", &
1784 9520 : year=2017, doi="10.1063/1.4993215")
1785 :
1786 : CALL add_reference(key=Caldeweyher2019, &
1787 : authors=s2a("E. Caldeweyher", "S. Ehlert", "A. Hansen", "H. Neugebauer", &
1788 : "S. Spicher", "C. Bannwarth", "S. Grimme"), &
1789 : title="A generally applicable atomic-charge dependent London dispersion correction", &
1790 : source="J. Chem. Phys.", volume="150", pages="154122", &
1791 9520 : year=2019, doi="10.1063/1.5090222")
1792 :
1793 : CALL add_reference(key=Caldeweyher2020, &
1794 : authors=s2a("E. Caldeweyher", "J. M. Mewes", "S. Ehlert", "S. Grimme"), &
1795 : title="Extension and evaluation of the D4 London-dispersion model for periodic systems", &
1796 : source="Phys. Chem. Chem. Phys.", volume="22", pages="8499-8512", &
1797 9520 : year=2020, doi="10.1039/d0cp00502a")
1798 :
1799 : CALL add_reference(key=Freeman1977, &
1800 : authors=s2a("D. L. Freeman"), &
1801 : title="Coupled-cluster expansion applied to the electron gas: Inclusion of ring and exchange effects", &
1802 : source="Phys. Rev. B", volume="15", pages="5512", &
1803 9520 : year=1977, doi="10.1103/PhysRevB.15.5512")
1804 :
1805 : CALL add_reference(key=Gruneis2009, &
1806 : authors=s2a("A. Grueneis", "M. Marsman", "J. Harl", &
1807 : "L. Schimka", "G. Kresse"), &
1808 : title="Making the random phase approximation to electronic correlation accurate", &
1809 : source="J. Chem. Phys.", volume="131", pages="154115", &
1810 9520 : year=2009, doi="10.1063/1.3250347")
1811 :
1812 : CALL add_reference(key=Stein2022, &
1813 : authors=s2a("F. Stein", "J. Hutter"), &
1814 : title="Double-hybrid density functionals for the condensed phase: "// &
1815 : "Gradients, stress tensor, and auxiliary-density matrix method acceleration", &
1816 : source="J. Chem. Phys.", volume="156", pages="024120", &
1817 9520 : year=2022, doi="10.1063/5.0082327")
1818 :
1819 : CALL add_reference(key=Stein2024, &
1820 : authors=s2a("F. Stein", "J. Hutter"), &
1821 : title="Massively parallel implementation of gradients within the random phase approximation: "// &
1822 : "Application to the polymorphs of benzene", &
1823 : source="J. Chem. Phys.", volume="160", pages="024120", &
1824 9520 : year=2024, doi="10.1063/5.0180704")
1825 :
1826 : CALL add_reference(key=Blase2018, &
1827 : authors=s2a("X. Blase", "I. Duchemin", "D. Jacquemin"), &
1828 : title="The Bethe-Salpeter equation in chemistry: relations with TD-DFT, applications and challenges", &
1829 : source="Chem. Soc. Rev.", volume="47", pages="1022-1043", &
1830 9520 : year=2018, doi="10.1039/c7cs00049a")
1831 :
1832 : CALL add_reference(key=Blase2020, &
1833 : authors=s2a("X. Blase", "I. Duchemin", "D. Jacquemin", "P. Loos"), &
1834 : title="The Bethe–Salpeter Equation Formalism: From Physics to Chemistry", &
1835 : source="J. Phys. Chem. Lett", volume="11", pages="7371-7382", &
1836 9520 : year=2020, doi="10.1021/acs.jpclett.0c01875")
1837 :
1838 : CALL add_reference(key=Bruneval2015, &
1839 : authors=s2a("F. Bruneval", "S. M. Hamed", "J. B. Neaton"), &
1840 : title="A systematic benchmark of the ab initio Bethe-Salpeter equation approach for "// &
1841 : "low-lying optical excitations of small organic molecules", &
1842 : source="J. Chem. Phys.", volume="142", pages="244101", &
1843 9520 : year=2015, doi="10.1063/1.4922489")
1844 :
1845 : CALL add_reference(key=Golze2019, &
1846 : authors=s2a("D. Golze", "M. Dvorak", "P. Rinke"), &
1847 : title="The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy", &
1848 : source="Front. Chem.", volume="7", pages="377", &
1849 9520 : year=2019, doi="10.3389/fchem.2019.00377")
1850 :
1851 : CALL add_reference(key=Gui2018, &
1852 : authors=s2a("X. Gui", "C. Holzer", "W. Klopper"), &
1853 : title="Accuracy Assessment of GW Starting Points for Calculating "// &
1854 : "Molecular Excitation Energies Using the Bethe-Salpeter Formalism", &
1855 : source="J. Chem. Theory Comput.", volume="14", pages="2127-2136", &
1856 9520 : year=2018, doi="10.1021/acs.jctc.8b00014")
1857 :
1858 : CALL add_reference(key=Jacquemin2017, &
1859 : authors=s2a("D. Jacquemin", "I. Duchemin", "X. Blase"), &
1860 : title="Is the Bethe-Salpeter Formalism Accurate for Excitation Energies? "// &
1861 : "Comparisons with TD-DFT, CASPT2, and EOM-CCSD", &
1862 : source="J. Phys. Chem. Lett.", volume="8", pages="1524-1529", &
1863 9520 : year=2017, doi="10.1021/acs.jpclett.7b00381")
1864 :
1865 : CALL add_reference(key=Liu2020, &
1866 : authors=s2a("C. Liu", "J. Kloppenburg", "Y. Yao", "X. Ren", "H. Appel", &
1867 : "Y. Kanai", "V. Blum"), &
1868 : title="All-electron ab initio Bethe-Salpeter equation approach to "// &
1869 : "neutral excitations in molecules with numeric atom-centered orbitals", &
1870 : source="J. Chem. Phys.", volume="152", pages="044105", &
1871 9520 : year=2020, doi="10.1063/1.5123290")
1872 :
1873 : CALL add_reference(key=Sander2015, &
1874 : authors=s2a("T. Sander", "E. Maggio", "G. Kresse"), &
1875 : title="Beyond the Tamm-Dancoff approximation for extended systems using exact diagonalization", &
1876 : source="Phys. Rev. B", volume="92", pages="045209", &
1877 9520 : year=2015, doi="10.1103/PhysRevB.92.045209")
1878 :
1879 : CALL add_reference(key=Schreiber2008, &
1880 : authors=s2a("M. Schreiber", "M. R. Silva-Junior", "S. P. A. Sauer", "W. Thiel"), &
1881 : title="Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3", &
1882 : source="J. Chem. Phys.", volume="128", pages="134110", &
1883 9520 : year=2008, doi="10.1063/1.2889385")
1884 :
1885 : CALL add_reference(key=vanSetten2015, &
1886 : authors=s2a("M. J. van Setten", "F. Caruso", "S. Sharifzadeh", "X. Ren", "M. Scheffler", &
1887 : "F. Liu", "J. Lischner", "L. Lin", "J. R. Deslippe", "S. G. Louie", "C. Yang", &
1888 : "F. Weigend", "J. B. Neaton", "F. Evers", "P. Rinke"), &
1889 : title="GW100: Benchmarking G0W0 for Molecular Systems", &
1890 : source="J. Chem. Theory Comput.", volume="11", pages="5665-5687", &
1891 9520 : year=2015, doi="10.1021/acs.jctc.5b00453")
1892 :
1893 : CALL add_reference(key=Setyawan2010, &
1894 : authors=s2a("W. Setyawan", "S. Curtarolo"), &
1895 : title="High-throughput electronic band structure calculations: Challenges and tools", &
1896 : source="Comput. Mater. Sci.", volume="49", pages="299-312", &
1897 9520 : year=2010, doi="10.1016/j.commatsci.2010.05.010")
1898 :
1899 : CALL add_reference(key=Ahart2024, &
1900 : authors=s2a("C. Ahart", "S. Chulkov", "C. Cucinotta"), &
1901 : title="Enabling Ab Initio Molecular Dynamics under Bias: The CP2K+SMEAGOL Interface "// &
1902 : "for Integrating Density Functional Theory and Non-Equilibrium Green Functions", &
1903 : source="J. Chem. Theory Comput.", volume="20", pages="6772-6780", &
1904 9520 : year=2024, doi="10.1021/acs.jctc.4c00371")
1905 :
1906 : CALL add_reference(key=Knysh2024, &
1907 : authors=s2a("I. Knysh", "F. Lipparini", "A. Blondel", "I. Duchemin", "X. Blase", &
1908 : "P.-F. Loos", "D. Jacquemin"), &
1909 : title="Reference CC3 Excitation Energies for Organic Chromophores: "// &
1910 : "Benchmarking TD-DFT, BSE/GW, and Wave Function Methods", &
1911 : source="J. Chem. Theory Comput.", volume="20", pages="8152-8174", &
1912 9520 : year=2024, doi="10.1021/acs.jctc.4c00906")
1913 :
1914 : CALL add_reference(key=Schambeck2024, &
1915 : authors=s2a("M. Schambeck", "D. Golze", "J. Wilhelm"), &
1916 : title="Solving multipole challenges in the GW 100 benchmark enables precise low-scaling GW calculations", &
1917 : source="Phys. Rev. B", volume="110", pages="125146", &
1918 9520 : year=2024, doi="10.1103/PhysRevB.110.125146")
1919 :
1920 : CALL add_reference(key=Pracht2019, &
1921 : authors=s2a("P. Pracht", "E. Caldeweyher", "S. Ehlert", "S. Grimme"), &
1922 : title="A Robust Non-Self-Consistent Tight-Binding Quantum Chemistry Method for large Molecules", &
1923 : source="ChemRxiv", volume="", pages="", &
1924 9520 : year=2019, doi="10.26434/chemrxiv.8326202.v1")
1925 :
1926 : CALL add_reference(key=Mewes2018, &
1927 : authors=s2a("S. Mewes", "F. Plasser", "A. Krylov", "A. Dreuw"), &
1928 : title="Benchmarking Excited-State Calculations Using Exciton Properties", &
1929 : source="J. Chem. Theory Comput.", volume="14", pages="710-725", &
1930 9520 : year=2018, doi="10.1021/acs.jctc.7b01145 ")
1931 :
1932 : CALL add_reference(key=Hehn2022, &
1933 : authors=s2a("A. Hehn", "B. Sertcan", "F. Belleflamme", "S.K. Chulkov", "M. B. Watkins", "J. Hutter"), &
1934 : title="Excited-State Properties for Extended Systems: Efficient Hybrid Density Functional Methods", &
1935 : source="J. Chem. Theory Comput.", volume="18", pages="4186-4202", &
1936 9520 : year=2022, doi="10.1021/acs.jctc.2c00144")
1937 :
1938 : CALL add_reference(key=Hehn2024, &
1939 : authors=s2a("A. Hehn", "B. Sertcan", "F. Belleflamme", "S.K. Chulkov", "M. B. Watkins", "J. Hutter"), &
1940 : title="Correction to 'Excited-State Properties for Extended Systems: Efficient Hybrid Density Functional Methods'", &
1941 : source="J. Chem. Theory Comput.", volume="20", pages="4949-4949", &
1942 9520 : year=2024, doi="10.1021/acs.jctc.4c00604")
1943 :
1944 : CALL add_reference(key=Sertcan2024, &
1945 : authors=s2a("B. Sertcan-Gokmen", "J. Hutter", "A. Hehn"), &
1946 : title="Excited-State Forces with the Gaussian and Augmented Plane Wave Method "// &
1947 : "for the Tamm–Dancoff Approximation of Time-Dependent Density Functional Theory", &
1948 : source="J. Chem. Theory Comput.", volume="20", pages="8494-8504", &
1949 9520 : year=2024, doi="10.1021/acs.jctc.4c00614")
1950 :
1951 : CALL add_reference(key=Drautz2019, &
1952 : authors=s2a("R. Drautz"), &
1953 : title="Atomic cluster expansion for accurate and transferable interatomic potentials", &
1954 : source="Phys. Rev. B", volume="99", pages="014104", &
1955 9520 : year=2019, doi="10.1103/PhysRevB.99.014104")
1956 :
1957 : CALL add_reference(key=Lysogorskiy2021, &
1958 : authors=s2a("Y. Lysogorskiy", "C. van der Ooord", "A. Bochkarev", "S. Menon", &
1959 : "M. Rinaldi", "T. Hammerschmidt", "M. Mrovec", "A. Thompson", "G. Csanyi", &
1960 : "C. Ortner", "R. Drautz"), &
1961 : title="Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon", &
1962 : source="npj Comput. Mater.", volume="7", pages="97", &
1963 9520 : year=2021, doi="10.1038/s41524-021-00559-9")
1964 :
1965 : CALL add_reference(key=Bochkarev2024, &
1966 : authors=s2a("A. Bochkarev", "Y. Lysogorskiy", "R. Drautz"), &
1967 : title="Graph Atomic Cluster Expansion for semilocal interactions beyond equivariant message passing", &
1968 : source="Phys. Rev. X", volume="14", pages="021036", &
1969 9520 : year=2024, doi="10.1103/PhysRevX.14.021036")
1970 :
1971 : CALL add_reference(key=VazdaCruz2021, &
1972 : authors=s2a("V. Vaz da Cruz", "S. Eckert", "A. Fohlisch"), &
1973 : title="TD-DFT simulations of K-edge resonant inelastic X-ray scattering within "// &
1974 : "the restricted subspace approximation", &
1975 : source="Phys. Chem. Chem. Phys.", volume="23", pages="1835-1848", &
1976 9520 : year=2021, doi="10.1039/d0cp04726k")
1977 :
1978 : CALL add_reference(key=Chen2025, &
1979 : authors=s2a("Z. Chen", "Y. Yang"), &
1980 : title="Periodic Constrained Nuclear-Electronic Orbital Density Functional Theory for "// &
1981 : "Nuclear Quantum Effects: Method Development and Application to Hydrogen Adsorption on Pt(111)", &
1982 : source="J. Chem. Theory Comput.", volume="21", pages="7865-7877", &
1983 9520 : year=2025, doi="10.1021/acs.jctc.5c00837")
1984 :
1985 : CALL add_reference(key=Hernandez2025, &
1986 : authors=s2a("L. I. Hernandez-Segura", "S. Luber"), &
1987 : title="Spin-Flip TDDFT within the Sternheimer Formulation:"// &
1988 : " A Gaussian and Plane Wave Implementation", &
1989 : source="J. Phys. Chem. A", volume="129", pages="9798-9809", &
1990 9520 : year=2025, doi="10.1021/acs.jpca.5c05234")
1991 :
1992 : CALL add_reference(key=Marek2025, &
1993 : authors=s2a("Š. Marek", "J. Wilhelm"), &
1994 : title="Linear and Nonlinear Optical Properties of Molecules from "// &
1995 : "Real-Time Propagation Based on the Bethe–Salpeter Equation", &
1996 : source="J. Chem. Theory Comput.", volume="21", pages="9814-9822", &
1997 9520 : year=2025, doi="10.1021/acs.jctc.5c01246")
1998 :
1999 : CALL add_reference(key=Pasquier2025, &
2000 : authors=s2a("R. Pasquier", "M. Camarasa-Gómez", &
2001 : "A. Hehn", "D. Hernangómez-Pérez", "J. Wilhelm"), &
2002 : title="Efficient GW band structure calculations using Gaussian basis functions and application "// &
2003 : "to atomically thin transition-metal dichalcogenides", &
2004 : source="Phys. Rev. B", volume="112", pages="205130", &
2005 9520 : year=2025, doi="10.1103/v4zv-1pf9")
2006 :
2007 : CALL add_reference(key=Hanasaki2025, &
2008 : authors=s2a("K. Hanasaki", "T. Futaii de Jong", "K. Komarov", "R. Kumar", "M. Malis", &
2009 : "J. Mattiat", "L. I. Hernandez-Segura", "L. Schreder", "A. Sinyavskiy", "S. Luber"), &
2010 : title="Exploring Excited-State Electronic Structure, Spectroscopy, "// &
2011 : "and Nonadiabatic Dynamics with CP2K’s Multifaceted Approach", &
2012 : source="J. Phys. Chem. A", volume="129", pages="7313-7344", &
2013 9520 : year=2025, doi="10.1021/acs.jpca.5c02969")
2014 :
2015 9520 : END SUBROUTINE add_all_references
2016 :
2017 : END MODULE bibliography
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