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 : Bazant1996, Bazant1997, Goedecker2002, Lenosky2000, Siepmann1995, &
48 : Stillinger1985, Tersoff1988, Tosi1964a, Tosi1964b, Yamada2000, &
49 : Dudarev1997, Dudarev1998, Dewar1977, Dewar1985, Rocha2006, &
50 : Stewart1989, Thiel1992, Repasky2002, Stewart2007, Weber2008, &
51 : Hunt2003, Guidon2008, Elber1987, Jonsson1998, Jonsson2000_1, &
52 : Jonsson2000_2, Wales2004, Stewart1982, E2002, Laino2008, &
53 : Blochl1995, Tao2003, VandeVondele2006, VanVoorhis2015, Hu2007, Hu2010, Grimme2006, &
54 : Chai2008, Branduardi2007, Schenter2008, BeckeRoussel1989, Proynov2007, &
55 : VandenCic2006, Becke1997, Foiles1986, Ricci2003, Kolafa2004, &
56 : Kuhne2007, Kunert2003, Ceriotti2009, ceriotti2009b, Guidon2009, &
57 : BarducBus2008, Grimme2010, Guidon2010, Marques2012, Jones2011, &
58 : Bernstein2009, Bernstein2012, Dick1958, Mitchell1993, &
59 : Devynck2012, VandeVondele2012, Niklasson2003, Shao2003, &
60 : VandeVondele2002, Dion2004, Romanperez2009, DelBen2012, &
61 : Sabatini2013, DelBen2013, Kikuchi2009, Putrino2000, &
62 : Putrino2002, Sebastiani2001, Weber2009, Tran2013, Golze2013, &
63 : Golze2015, Golze2017a, Golze2017b, Tuckerman1992, Zhao1994, &
64 : Tozer1996, Goedecker2004, Rengaraj2020, &
65 : Khaliullin2013, Kruse2012, Hutter2014, Bengtsson1999, Kantorovich2008, &
66 : Kantorovich2008a, Wellendorff2012, Niklasson2014, Borstnik2014, &
67 : Rayson2009, Grimme2011, Grimme2015FOD, Fattebert2002, Andreussi2012, &
68 : Khaliullin2007, Khaliullin2008, Merlot2014, Lin2009, Lin2013, Lin2016ACE, &
69 : Batzner2022, Batatia2022, DelBen2015, Souza2002, Umari2002, Stengel2009, &
70 : Luber2014, Berghold2011, DelBen2015b, Campana2009, &
71 : Schiffmann2015, Bruck2014, Rappe1992, Ceriotti2012, &
72 : Ceriotti2010, Walewski2014, Monkhorst1976, MacDonald1978, Worlton1972, &
73 : Gilbert2008, Schonherr2014, Ceriotti2014, BaniHashemian2016, &
74 : Kapil2016, Heinzmann1976, Ehrhardt1985, Rybkin2016, West2006, &
75 : Bates2013, Andermatt2016, Zhu2016, Schuett2016, Lu2004, &
76 : Becke1988b, Migliore2009, Mavros2015, Holmberg2017, Marek2014, &
77 : Stoychev2016, Futera2017, Bailey2006, Papior2017, Lehtola2018, &
78 : Brieuc2016, Barca2018, Scheiber2018, Huang2011, Heaton_Burgess2007, &
79 : Schuett2018, Holmberg2018, Togo2018, Staub2019, Grimme2013, Grimme2016, &
80 : Grimme2017, Asgeirsson2017, Bannwarth2019, Katbashev2025, Kondov2007, Clabaut2020, &
81 : Clabaut2021, Ren2011, Ren2013, Cohen2000, Rogers2002, Filippetti2000, &
82 : Limpanuparb2011, Martin2003, Yin2017, Goerigk2017, &
83 : Wilhelm2016a, Wilhelm2016b, Wilhelm2017, Wilhelm2018, Wilhelm2021, Lass2018, &
84 : cp2kqs2020, Iannuzzi2026, Behler2007, Behler2011, Schran2020a, Schran2020b, &
85 : Rycroft2009, Thomas2015, Brehm2018, Brehm2020, Shigeta2001, Heinecke2016, &
86 : Brehm2021, Bussy2021a, Bussy2021b, Ditler2021, Ditler2022, Mattiat2019, &
87 : Mattiat2022, Belleflamme2023, Knizia2013, Musaelian2023, Eriksen2020, &
88 : Bussy2023, Bussy2024, Wang2018, Zeng2023, Graml2024, Solca2024, &
89 : Caldeweyher2017, Caldeweyher2019, Caldeweyher2020, Wittmann2024, Freeman1977, &
90 : Gruneis2009, Blaha2010, KresseFurthmueller1996, &
91 : Stein2022, Stein2024, Pracht2019, Duchemin2019, Duchemin2021, &
92 : Blase2018, Blase2020, Bruneval2015, Golze2019, Gui2018, Jacquemin2017, Liu2020, &
93 : Sander2015, Schreiber2008, vanSetten2015, Setyawan2010, Ahart2024, Knysh2024, &
94 : Schambeck2024, Mewes2018, Sertcan2024, Drautz2019, Lysogorskiy2021, Bochkarev2024, &
95 : VazdaCruz2021, Chen2025, Hernandez2025, Marek2025, Hehn2022, Hehn2024, Pasquier2025, &
96 : Hedin1965, Hybertsen1986, Tyagi2024, Tyagi2026, &
97 : Hanasaki2025, Graml2026, Tan2025, Broyden1965, Johnson1988, Kerker1981, &
98 : FuHo1983, MethfesselPaxton1989, Marzari1999, dosSantos2023, Mermin1965, &
99 : KuhneHeskeProdan2020, Schreder2021, Schreder2024_1, Schreder2024_2, &
100 : Shiga2022, Lindh1995, Chai2024a, Rullan2026, Sundararaman2017, Andreussi2019, &
101 : Chai2025a, Neugebauer2023, Chai2024b, Moynihan2017, Cococcioni2005, &
102 : Cances2000, Herbst2022, Zhang2025, Gresch2017, Soluyanov2011, Dixon2023, Doll2025, &
103 : Wong2026, Loring2015, EsteveParedes2023, Cerjan2023, Bairnsfather2026, Davidson1975, &
104 : Olsen1988, Stratmann1998, Vecharynski2017, Stathopoulos1998, Bai2012, &
105 : Fukaya2014, Schreder2024_3, Pizzi2020, Marzari1997, Souza2001, &
106 : Hummel2017, Cheng2015
107 :
108 : CONTAINS
109 :
110 : ! **************************************************************************************************
111 : !> \brief adds references that can later be cited / printed using the key
112 : !> \par History
113 : !> 08.2007 created [Joost VandeVondele]
114 : !> \note
115 : !> - please add DOI whenever available, this will result in a clickable
116 : !> link in the input reference manual.
117 : !> - please provide for journal articles:
118 : !> - all author names, abbreviate the first names
119 : !> - the title of the article
120 : !> - the abbreviated journal name (please use the ISO4 standard)
121 : !> - volume
122 : !> - pages (in case there is starting and end page: please provide start page-end page;
123 : !> in case there is article number, e.g. J. Chem. Phys, Phys. Rev., then provide
124 : !> the article number)
125 : ! **************************************************************************************************
126 1476 : SUBROUTINE add_all_references()
127 : CALL add_reference(key=Ceriotti2012, &
128 : authors=s2a("M. Ceriotti", "D. Manolopoulos"), &
129 : title="Efficient First-Principles Calculation "// &
130 : "of the Quantum Kinetic Energy and Momentum Distribution of Nuclei", &
131 : source="Phys. Rev. Lett.", volume="109", pages="100604", &
132 1476 : year=2012, doi="10.1103/PhysRevLett.109.100604")
133 :
134 : CALL add_reference(key=Ceriotti2010, &
135 : authors=s2a("M. Ceriotti", "M. Parrinello", "T. Markland", "D. Manolopoulos"), &
136 : title="Efficient stochastic thermostatting of path integral molecular dynamics", &
137 : source="J. Chem. Phys.", volume="133", pages="124104", &
138 1476 : year=2010, doi="10.1063/1.3489925")
139 :
140 : CALL add_reference(key=Wellendorff2012, &
141 : authors=s2a("J. Wellendorff", "K. Lundgaard", "A. Mogelhoj", "V. Petzold", &
142 : "D. Landis", "J. Norskov", "T. Bligaard", "K. Jacobsen"), &
143 : title="Density functionals for surface science: "// &
144 : "Exchange-correlation model development with Bayesian error estimation", &
145 : source="Phys. Rev. B", volume="85", pages="235149", &
146 1476 : year=2012, doi="10.1103/PhysRevB.85.235149")
147 :
148 : CALL add_reference(key=Brelaz1979, &
149 : authors=s2a("D. Brelaz"), &
150 : title="New methods to color the vertices of a graph", &
151 : source="Commun. ACM", volume="22", pages="251-256", &
152 1476 : year=1979, doi="10.1145/359094.359101")
153 :
154 : CALL add_reference(key=Bengtsson1999, &
155 : authors=s2a("L. Bengtsson"), &
156 : title="Dipole correction for surface supercell calculations", &
157 : source="Phys. Rev. B", volume="59", pages="12301-12304", &
158 1476 : year=1999, doi="10.1103/PhysRevB.59.12301")
159 :
160 : CALL add_reference(key=Foiles1986, &
161 : authors=s2a("S. M. Foiles", "M. I. Baskes", "M. S. Daw"), &
162 : title="Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys", &
163 : source="Phys. Rev. B", volume="33", pages="7983-7991", &
164 1476 : year=1986, doi="10.1103/PhysRevB.33.7983")
165 :
166 : CALL add_reference(key=Batzner2022, &
167 : authors=s2a("S. Batzner", "A. Musaelian", "L. Sun", "M. Geiger", "J. P. Mailoa", &
168 : "M. Kornbluth", "N. Molinari", "T. E. Smidt", "B. Kozinsky"), &
169 : title="E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials", &
170 : source="Nat. Commun.", volume="13", pages="2453", &
171 1476 : year=2022, doi="10.1038/s41467-022-29939-5")
172 :
173 : CALL add_reference(key=Batatia2022, &
174 : authors=s2a("I. Batatia", "D. P. Kovacs", "G. N. C. Simm", "C. Ortner", "G. Csanyi"), &
175 : title="MACE: Higher order equivariant message passing neural networks "// &
176 : "for fast and accurate force fields", &
177 : source="Adv. Neural Inf. Process. Syst.", volume="35", pages="11423-11436", &
178 1476 : year=2022, doi="10.48550/arXiv.2206.07697")
179 :
180 : CALL add_reference(key=VandenCic2006, &
181 : authors=s2a("E. Vanden-Eijnden", "G. Ciccotti"), &
182 : title="Second-order integrators for Langevin equations with holonomic constraints", &
183 : source="Chem. Phys. Lett.", volume="429", pages="310-316", &
184 1476 : year=2006, doi="10.1016/j.cplett.2006.07.086")
185 :
186 : CALL add_reference(key=Hu2007, &
187 : authors=s2a("H. Hu", "Z. Y. Lu", "M. Elstner", "J. Hermans", "W. T. Yang"), &
188 : title="Simulating water with the self-consistent-charge "// &
189 : "density functional tight binding method: From molecular clusters to the liquid state", &
190 : source="J. Phys. Chem. A", volume="111", pages="5685-5691", &
191 1476 : year=2007, doi="10.1021/jp070308d")
192 :
193 : CALL add_reference(key=Hu2010, &
194 : authors=s2a("X. Hu", "W. Yang"), &
195 : title="Accelerating self-consistent field convergence "// &
196 : "with the augmented Roothaan-Hall energy function", &
197 : source="J. Chem. Phys.", volume="132", pages="054109", &
198 1476 : year=2010, doi="10.1063/1.3304922")
199 :
200 : CALL add_reference(key=Zhao1994, &
201 : authors=s2a("Q. S. Zhao", "R. C. Morrison", "R. G. Parr"), &
202 : title="From electron densities to Kohn-Sham kinetic energies, "// &
203 : "orbital energies, exchange-correlation potentials, and exchange-correlation energies", &
204 : source="Phys. Rev. A", volume="50", pages="2138-2142", &
205 1476 : year=1994, doi="10.1103/PhysRevA.50.2138")
206 :
207 : CALL add_reference(key=Tozer1996, &
208 : authors=s2a("D. J. Tozer", "V. E. Ingamells", "N. C. Handy"), &
209 : title="Exchange-correlation potentials", &
210 : source="J. Chem. Phys.", volume="105", pages="9200-9213", &
211 1476 : year=1996, doi="10.1063/1.472753")
212 :
213 : CALL add_reference(key=Blochl1995, &
214 : authors=s2a("P. E. Blöchl"), &
215 : title="Electrostatic decoupling of periodic images of plane‐wave‐expanded"// &
216 : " densities and derived atomic point charges", &
217 : source="J. Chem. Phys.", volume="103", pages="7422-7428", &
218 1476 : year=1995, doi="10.1063/1.470314", citation_key="Blöchl1995")
219 :
220 : CALL add_reference(key=Laino2008, &
221 : authors=s2a("T. Laino", "J. Hutter"), &
222 : title='Notes on "Ewald summation of electrostatic multipole interactions '// &
223 : 'up to quadrupolar level [J. Chem. Phys. 119, 7471 (2003)]', &
224 : source="J. Chem. Phys.", volume="129", pages="074102", &
225 1476 : year=2008, doi="10.1063/1.2970887")
226 :
227 : CALL add_reference(key=E2002, &
228 : authors=s2a("W. N. E", "W. Q. Ren", "E. Vanden-Eijnden"), &
229 : title="String method for the study of rare events", &
230 : source="Phys. Rev. B", volume="66", pages="052301", &
231 1476 : year=2002, doi="10.1103/PhysRevB.66.052301")
232 :
233 : CALL add_reference(key=Wales2004, &
234 : authors=s2a("S. A. Trygubenko", "D. J. Wales"), &
235 : title="A doubly nudged elastic band method for finding transition states", &
236 : source="J. Chem. Phys.", volume="120", pages="2082-2094", &
237 1476 : year=2004, doi="10.1063/1.1636455")
238 :
239 : CALL add_reference(key=Jonsson2000_2, &
240 : authors=s2a("G. Henkelman", "B. P. Uberuaga", "H. Jonsson"), &
241 : title="A climbing image nudged elastic band method for finding "// &
242 : "saddle points and minimum energy paths", &
243 : source="J. Chem. Phys.", volume="113", pages="9901-9904", &
244 1476 : year=2000, doi="10.1063/1.1329672")
245 :
246 : CALL add_reference(key=Jonsson2000_1, &
247 : authors=s2a("G. Henkelman", "H. Jonsson"), &
248 : title="Improved tangent estimate in the nudged elastic band method for "// &
249 : "finding minimum energy paths and saddle points", &
250 : source="J. Chem. Phys.", volume="113", pages="9978-9985", &
251 1476 : year=2000, doi="10.1063/1.1323224")
252 :
253 : CALL add_reference(key=Jonsson1998, &
254 : authors=s2a("H. Jonsson", "G. Mills", "K. W. Jacobsen"), &
255 : title="Nudged elastic band method for finding minimum energy paths of transitions", &
256 : source="Classical and Quantum Dynamics in Condensed Phase Simulations", pages="385-404", &
257 1476 : year=1998)
258 :
259 : CALL add_reference(key=Elber1987, &
260 : authors=s2a("R. Elber", "M. Karplus"), &
261 : title="A method for determining reaction paths in large molecules: Application to myoglobin", &
262 : source="Chem. Phys. Lett.", volume="139", pages="375-380", &
263 1476 : year=1987, doi="10.1016/0009-2614(87)80576-6")
264 :
265 : CALL add_reference(key=Weber2008, &
266 : authors=s2a("V. Weber", "J. VandeVondele", "J. Hutter", "A. M. N. Niklasson"), &
267 : title="Direct energy functional minimization under orthogonality constraints", &
268 : source="J. Chem. Phys.", volume="128", pages="084113", &
269 1476 : year=2008, doi="10.1063/1.2841077")
270 :
271 : CALL add_reference(key=Stewart2007, &
272 : authors=s2a("J. J. P. Stewart"), &
273 : title="Optimization of parameters for semiempirical methods V: "// &
274 : "Modification of NDDO approximations and application to 70 elements", &
275 : source="J. Mol. Model.", volume="13", pages="1173-1213", &
276 1476 : year=2007, doi="10.1007/s00894-007-0233-4")
277 :
278 : CALL add_reference(key=Repasky2002, &
279 : authors=s2a("M. P. Repasky", "J. Chandrasekhar", "W. L. Jorgensen"), &
280 : title="PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods", &
281 : source="J. Comput. Chem.", volume="23", pages="1601-1622", &
282 1476 : year=2002, doi="10.1002/jcc.10162")
283 :
284 : CALL add_reference(key=Thiel1992, &
285 : authors=s2a("W. Thiel", "A. A. Voityuk"), &
286 : title="Extension of the MNDO formalism tod orbitals: Integral approximations "// &
287 : "and preliminary numerical results", &
288 : source="Theor. Chim. Acta", volume="81", pages="391-404", &
289 1476 : year=1992, doi="10.1007/BF01134863")
290 :
291 : CALL add_reference(key=Stewart1989, &
292 : authors=s2a("J. J. P. Stewart"), &
293 : title="Optimization of parameters for semiempirical methods I. Method", &
294 : source="J. Comput. Chem.", volume="10", pages="209-220", &
295 1476 : year=1989, doi="10.1002/jcc.540100208")
296 :
297 : CALL add_reference(key=Rocha2006, &
298 : authors=s2a("G. B. Rocha", "R. O. Freire", "A. M. Simas", "J. J. P. Stewart"), &
299 : title="RMI: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I", &
300 : source="J. Comput. Chem.", volume="27", pages="1101-1111", &
301 1476 : year=2006, doi="10.1002/jcc.20425")
302 :
303 : CALL add_reference(key=Dewar1985, &
304 : authors=s2a("M. J. S. Dewar", "E. G. Zoebisch", "E. F. Healy", "J. J. P. Stewart"), &
305 : title="Development and use of quantum mechanical molecular models. 76. AM1: a new "// &
306 : "general purpose quantum mechanical molecular model", &
307 : source="J. Am. Chem. Soc.", volume="107", pages="3902-3909", &
308 1476 : year=1985, doi="10.1021/ja00299a024")
309 :
310 : CALL add_reference(key=Dewar1977, &
311 : authors=s2a("M. J. S. Dewar", "W. Thiel"), &
312 : title="Ground states of molecules. 38. The MNDO method. Approximations and parameters", &
313 : source="J. Am. Chem. Soc.", volume="99", pages="4899-4907", &
314 1476 : year=1977, doi="10.1021/ja00457a004")
315 :
316 : CALL add_reference(key=Henkelman1999, &
317 : authors=s2a("G. Henkelman", "H. Jonsson"), &
318 : title="A dimer method for finding saddle points on high dimensional "// &
319 : "potential surfaces using only first derivatives", &
320 : source="J. Chem. Phys.", volume="111", pages="7010-7022", &
321 1476 : year=1999, doi="10.1063/1.480097")
322 :
323 : CALL add_reference(key=Henkelman2014, &
324 : authors=s2a("P. Xiao", "Q. Wu", "G. Henkelman"), &
325 : title="Basin constrained k-dimer method for saddle point finding", &
326 : source="J. Chem. Phys.", volume="141", pages="164111", &
327 1476 : year=2014, doi="10.1063/1.4898664")
328 :
329 : CALL add_reference(key=Aguado2003, &
330 : authors=s2a("A. Aguado", "P. A. Madden"), &
331 : title="Ewald summation of electrostatic multipole interactions up to the quadrupolar level", &
332 : source="J. Chem. Phys.", volume="119", pages="7471-7483", &
333 1476 : year=2003, doi="10.1063/1.1605941")
334 :
335 : CALL add_reference(key=Yamada2000, &
336 : authors=s2a("K. Yamada", "K. Kurosaki", "M. Uno", "S. Yamanaka"), &
337 : title="Evaluation of thermal properties of uranium dioxide by molecular dynamics", &
338 : source="J. Alloys Compd.", volume="307", pages="10-16", &
339 1476 : year=2000, doi="10.1016/S0925-8388(00)00806-9")
340 :
341 : CALL add_reference(key=Tosi1964a, &
342 : authors=s2a("F. G. Fumi", "M. P. Tosi"), &
343 : title="Ionic sizes and born repulsive parameters in the NaCl-type alkali halides—I: "// &
344 : "The Huggins-Mayer and Pauling forms", &
345 : source="J. Phys. Chem. Solids", volume="25", pages="31-43", &
346 1476 : year=1964, doi="10.1016/0022-3697(64)90159-3")
347 :
348 : CALL add_reference(key=Tosi1964b, &
349 : authors=s2a("M. P. Tosi", "F. G. Fumi"), &
350 : title="Ionic sizes and born repulsive parameters in the NaCl-type alkali halides—II: "// &
351 : "The generalized Huggins-Mayer form", &
352 : source="J. Phys. Chem. Solids", volume="25", pages="45-52", &
353 1476 : year=1964, doi="10.1016/0022-3697(64)90160-X")
354 :
355 : CALL add_reference(key=Stillinger1985, &
356 : authors=s2a("F. H. Stillinger", "T. A. Weber"), &
357 : title="Computer simulation of local order in condensed phases of silicon", &
358 : source="Phys. Rev. B", volume="31", pages="5262-5271", &
359 1476 : year=1985, doi="10.1103/PhysRevB.31.5262")
360 :
361 : CALL add_reference(key=Tersoff1988, &
362 : authors=s2a("J. Tersoff"), &
363 : title="Empirical interatomic potential for silicon with improved elastic properties", &
364 : source="Phys. Rev. B", volume="38", pages="9902-9905", &
365 1476 : year=1988, doi="10.1103/PhysRevB.38.9902")
366 :
367 : CALL add_reference(key=Bazant1996, &
368 : authors=s2a("M. Z. Bazant", "E. Kaxiras"), &
369 : title="Modeling of covalent bonding in solids by inversion of cohesive energy curves", &
370 : source="Phys. Rev. Lett.", volume="77", pages="4370-4373", &
371 1476 : year=1996, doi="10.1103/PhysRevLett.77.4370")
372 :
373 : CALL add_reference(key=Bazant1997, &
374 : authors=s2a("M. Z. Bazant", "E. Kaxiras", "J. F. Justo"), &
375 : title="Environment-dependent interatomic potential for bulk silicon", &
376 : source="Phys. Rev. B", volume="56", pages="8542-8552", &
377 1476 : year=1997, doi="10.1103/PhysRevB.56.8542")
378 :
379 : CALL add_reference(key=Lenosky2000, &
380 : authors=s2a("T. J. Lenosky", "B. Sadigh", "E. Alonso", "V. V. Bulatov", &
381 : "T. Diaz de la Rubia", "J. Kim", "A. F. Voter", "J. D. Kress"), &
382 : title="Highly optimized empirical potential model of silicon", &
383 : source="Model. Simul. Mater. Sci. Eng.", volume="8", pages="825-841", &
384 1476 : year=2000, doi="10.1088/0965-0393/8/6/305")
385 :
386 : CALL add_reference(key=Goedecker2002, &
387 : authors=s2a("S. Goedecker"), &
388 : title="Optimization and parallelization of a force field for silicon using OpenMP", &
389 : source="Comput. Phys. Commun.", volume="148", pages="124-135", &
390 1476 : year=2002, doi="10.1016/S0010-4655(02)00466-6")
391 :
392 : CALL add_reference(key=Siepmann1995, &
393 : authors=s2a("J. I. Siepmann", "M. Sprik"), &
394 : title="Influence of surface topology and electrostatic potential on water/electrode systems ", &
395 : source="J. Chem. Phys.", volume="102", pages="511-524", &
396 1476 : year=1995, doi="10.1063/1.469429")
397 :
398 : CALL add_reference(key=Bussi2007, &
399 : authors=s2a("G. Bussi", "D. Donadio", "M. Parrinello"), &
400 : title="Canonical sampling through velocity rescaling", &
401 : source="J. Chem. Phys.", volume="126", pages="014101", &
402 1476 : year=2007, doi="10.1063/1.2408420")
403 :
404 : CALL add_reference(key=Nose1984a, &
405 : authors=s2a("S. Nose"), &
406 : title="A unified formulation of the constant temperature molecular dynamics methods ", &
407 : source="J. Chem. Phys.", volume="81", pages="511-519", &
408 1476 : year=1984, doi="10.1063/1.447334")
409 :
410 : CALL add_reference(key=Nose1984b, &
411 : authors=s2a("S. Nose"), &
412 : title="A molecular dynamics method for simulations in the canonical ensemble", &
413 : source="Mol. Phys.", volume="52", pages="255-268", &
414 1476 : year=1984, doi="10.1080/00268978400101201")
415 :
416 : CALL add_reference(key=VandeVondele2005a, &
417 : authors=s2a("J. VandeVondele", "M. Krack", "F. Mohamed", "M. Parrinello", &
418 : "T. Chassaing", "J. Hutter"), &
419 : title="QUICKSTEP: Fast and accurate density functional calculations "// &
420 : "using a mixed Gaussian and plane waves approach", &
421 : source="Comput. Phys. Commun.", volume="167", pages="103-128", &
422 1476 : year=2005, doi="10.1016/j.cpc.2004.12.014")
423 :
424 : CALL add_reference(key=VandeVondele2003, &
425 : authors=s2a("J. VandeVondele", "J. Hutter"), &
426 : title="An efficient orbital transformation method for electronic structure calculations", &
427 : source="J. Chem. Phys.", volume="118", pages="4365-4369", &
428 1476 : year=2003, doi="10.1063/1.1543154")
429 :
430 : CALL add_reference(key=Laino2005, &
431 : authors=s2a("T. Laino", "F. Mohamed", "A. Laio", "M. Parrinello"), &
432 : title="An efficient real space multigrid QM/MM electrostatic coupling", &
433 : source="J. Chem. Theory Comput.", volume="1", pages="1176-1184", &
434 1476 : year=2005, doi="10.1021/ct050123f")
435 :
436 : CALL add_reference(key=Laino2006, &
437 : authors=s2a("T. Laino", "F. Mohamed", "A. Laio", "M. Parrinello"), &
438 : title="An efficient linear-scaling electrostatic coupling for treating "// &
439 : "periodic boundary conditions in QM/MM simulations", &
440 : source="J. Chem. Theory Comput.", volume="2", pages="1370-1378", &
441 1476 : year=2006, doi="10.1021/ct6001169")
442 :
443 : CALL add_reference(key=Goedecker1996, &
444 : authors=s2a("S. Goedecker", "M. Teter", "J. Hutter"), &
445 : title="Separable dual-space Gaussian pseudopotentials", &
446 : source="Phys. Rev. B", volume="54", pages="1703-1710", &
447 1476 : year=1996, doi="10.1103/PhysRevB.54.1703")
448 :
449 : CALL add_reference(key=Hartwigsen1998, &
450 : authors=s2a("C. Hartwigsen", "S. Goedecker", "J. Hutter"), &
451 : title="Relativistic separable dual-space Gaussian pseudopotentials from H to Rn", &
452 : source="Phys. Rev. B", volume="58", pages="3641-3662", &
453 1476 : year=1998, doi="10.1103/PhysRevB.58.3641")
454 :
455 : CALL add_reference(key=Krack2005, &
456 : authors=s2a("M. Krack"), &
457 : title="Pseudopotentials for H to Kr optimized for "// &
458 : "gradient-corrected exchange-correlation functionals", &
459 : source="Theor. Chem. Acc.", volume="114", pages="145-152", &
460 1476 : year=2005, doi="10.1007/s00214-005-0655-y")
461 :
462 : CALL add_reference(key=Lippert1997, &
463 : authors=s2a("G. Lippert", "J. Hutter", "M. Parrinello"), &
464 : title="A hybrid Gaussian and plane wave density functional scheme", &
465 : source="Mol. Phys.", volume="92", pages="477-487", &
466 1476 : year=1997, doi="10.1080/002689797170220")
467 :
468 : CALL add_reference(key=Lippert1999, &
469 : authors=s2a("G. Lippert", "J. Hutter", "M. Parrinello"), &
470 : title="The Gaussian and augmented-plane-wave density functional method for "// &
471 : "ab initio molecular dynamics simulations", &
472 : source="Theor. Chem. Acc.", volume="103", pages="124-140", &
473 1476 : year=1999, doi="10.1007/s002140050523")
474 :
475 : CALL add_reference(key=Krack2002, &
476 : authors=s2a("M. Krack", "A. Gambirasio", "M. Parrinello"), &
477 : title="Ab initio x-ray scattering of liquid water", &
478 : source="J. Chem. Phys.", volume="117", pages="9409-9412", &
479 1476 : year=2002, doi="10.1063/1.1517040")
480 :
481 : CALL add_reference(key=Krack2000, &
482 : authors=s2a("M. Krack", "M. Parrinello"), &
483 : title="All-electron ab-initio molecular dynamics", &
484 : source="Phys. Chem. Chem. Phys.", volume="2", pages="2105-2112", &
485 1476 : year=2000, doi="10.1039/b001167n")
486 :
487 : CALL add_reference(key=Iannuzzi2007, &
488 : authors=s2a("M. Iannuzzi", "J. Hutter"), &
489 : title="Inner-shell spectroscopy by the Gaussian and augmented plane wave method", &
490 : source="Phys. Chem. Chem. Phys.", volume="9", pages="1599-1610", &
491 1476 : year=2007, doi="10.1039/b615522g")
492 :
493 : CALL add_reference(key=Iannuzzi2006, &
494 : authors=s2a("M. Iannuzzi", "B. Kirchner", "J. Hutter"), &
495 : title="Density functional embedding for molecular systems", &
496 : source="Chem. Phys. Lett.", volume="421", pages="16-20", &
497 1476 : year=2006, doi="10.1016/j.cplett.2005.08.155")
498 :
499 : CALL add_reference(key=Iannuzzi2005, &
500 : authors=s2a("M. Iannuzzi", "T. Chassaing", "T. Wallman", "J. Hutter"), &
501 : title="Ground and excited state density functional calculations with the "// &
502 : "Gaussian and augmented-plane-wave method", &
503 : source="CHIMIA", volume="59", pages="499-503", &
504 1476 : year=2005, doi="10.2533/000942905777676164")
505 :
506 : CALL add_reference(key=Toukmaji1996, &
507 : authors=s2a("A. Y. Toukmaji", "J. A. Board"), &
508 : title="Ewald summation techniques in perspective: A survey", &
509 : source="Comput. Phys. Commun.", volume="95", pages="73-92", &
510 1476 : year=1996, doi="10.1016/0010-4655(96)00016-1")
511 :
512 : CALL add_reference(key=Martyna1999, &
513 : authors=s2a("G. J. Martyna", "M. E. Tuckerman"), &
514 : title="A reciprocal space based method for treating long range interactions in "// &
515 : "ab initio and force-field-based calculations in clusters", &
516 : source="J. Chem. Phys.", volume="110", pages="2810-2821", &
517 1476 : year=1999, doi="10.1063/1.477923")
518 :
519 : CALL add_reference(key=VandeVondele2005b, &
520 : authors=s2a("J. VandeVondele", "M. Sprik"), &
521 : title="A molecular dynamics study of the hydroxyl radical in solution "// &
522 : "applying self-interaction-corrected density functional methods", &
523 : source="Phys. Chem. Chem. Phys.", volume="7", pages="1363-1367", &
524 1476 : year=2005, doi="10.1039/b501603g")
525 :
526 : CALL add_reference(key=Perdew1981, &
527 : authors=s2a("J. P. Perdew", "A. Zunger"), &
528 : title="Self-interaction correction to density-functional approximations for many-electron systems", &
529 : source="Phys. Rev. B", volume="23", pages="5048-5079", &
530 1476 : year=1981, doi="10.1103/PhysRevB.23.5048")
531 :
532 : CALL add_reference(key=Avezac2005, &
533 : authors=s2a("M. d'Avezac", "M. Calandra", "F. Mauri"), &
534 : title="Density functional theory description of hole-trapping in SiO2: "// &
535 : "A self-interaction-corrected approach", &
536 : source="Phys. Rev. B", volume="71", pages="205210", &
537 1476 : year=2005, doi="10.1103/PhysRevB.71.205210")
538 :
539 : CALL add_reference(key=Zhechkov2005, &
540 : authors=s2a("L. Zhechkov", "T. Heine", "S. Patchkovskii", "G. Seifert", "H. A. Duarte"), &
541 : title="An efficient a Posteriori treatment for dispersion interaction in "// &
542 : "density-functional-based tight binding", &
543 : source="J. Chem. Theory Comput.", volume="1", pages="841-847", &
544 1476 : year=2005, doi="10.1021/ct050065y")
545 :
546 : CALL add_reference(key=Elstner1998, &
547 : authors=s2a("M. Elstner", "D. Porezag", "G. Jungnickel", "J. Elsner", &
548 : "M. Haugk", "T. Frauenheim", "S. Suhai", "G. Seifert"), &
549 : title="Self-consistent-charge density-functional tight-binding method for "// &
550 : "simulations of complex materials properties", &
551 : source="Phys. Rev. B", volume="58", pages="7260-7268", &
552 1476 : year=1998, doi="10.1103/PhysRevB.58.7260")
553 :
554 : CALL add_reference(key=Seifert1996, &
555 : authors=s2a("G. Seifert", "D. Porezag", "T. Frauenheim"), &
556 : title="Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme", &
557 : source="Int. J. Quantum Chem.", volume="58", pages="185-192", &
558 1476 : year=1996, doi="10.1002/(SICI)1097-461X(1996)58:2<185::AID-QUA7>3.0.CO;2-U")
559 :
560 : CALL add_reference(key=Porezag1995, &
561 : authors=s2a("D. Porezag", "T. Frauenheim", "T. Kohler", "G. Seifert", "R. Kaschner"), &
562 : title="Construction of tight-binding-like potentials on the basis of density-functional "// &
563 : "theory: Application to carbon", &
564 : source="Phys. Rev. B", volume="51", pages="12947-12957", &
565 1476 : year=1995, doi="10.1103/PhysRevB.51.12947")
566 :
567 : CALL add_reference(key=Frigo2005, &
568 : authors=s2a("M. Frigo", "S. G. Johnson"), &
569 : title="The design and implementation of FFTW3", &
570 : source="Proc. IEEE", volume="93", pages="216-231", &
571 1476 : year=2005, doi="10.1109/JPROC.2004.840301")
572 :
573 : CALL add_reference(key=Genovese2006, &
574 : authors=s2a("L. Genovese", "T. Deutsch", "A. Neelov", "S. Goedecker", "G. Beylkin"), &
575 : title="Efficient solution of Poisson's equation with free boundary conditions", &
576 : source="J. Chem. Phys.", volume="125", pages="074105", &
577 1476 : year=2006, doi="10.1063/1.2335442")
578 :
579 : CALL add_reference(key=Genovese2007, &
580 : authors=s2a("L. Genovese", "T. Deutsch", "S. Goedecker"), &
581 : title="Efficient and accurate three-dimensional Poisson solver for surface problems", &
582 : source="J. Chem. Phys.", volume="127", pages="054704", &
583 1476 : year=2007, doi="10.1063/1.2754685")
584 :
585 : CALL add_reference(key=Minary2003, &
586 : authors=s2a("P. Minary", "G. J. Martyna", "M. E. Tuckerman"), &
587 : title="Algorithms and novel applications based on the isokinetic ensemble. "// &
588 : "I. Biophysical and path integral molecular dynamics", &
589 : source="J. Chem. Phys.", volume="118", pages="2510-2526", &
590 1476 : year=2003, doi="10.1063/1.1534582")
591 :
592 : CALL add_reference(key=Evans1983, &
593 : authors=s2a("D. J. Evans", "W. G. Hoover", "B. H. Failor", "B. Moran", "A. J. C. Ladd"), &
594 : title="Nonequilibrium molecular dynamics via Gauss's principle of least constraint", &
595 : source="Phys. Rev. A", volume="28", pages="1016-1021", &
596 1476 : year=1983, doi="10.1103/PhysRevA.28.1016")
597 :
598 : CALL add_reference(key=Byrd1995, &
599 : authors=s2a("R. H. Byrd", "P. H. Lu", "J. Nocedal", "C. Y. Zhu"), &
600 : title="A Limited Memory Algorithm for Bound Constrained Optimization", &
601 : source="SIAM J. Sci. Comput.", volume="16", pages="1190-1208", &
602 1476 : year=1995, doi="10.1137/0916069")
603 :
604 : CALL add_reference(key=VandeVondele2007, &
605 : authors=s2a("J. VandeVondele", "J. Hutter"), &
606 : title="Gaussian basis sets for accurate calculations on molecular systems "// &
607 : "in gas and condensed phases", &
608 : source="J. Chem. Phys.", volume="127", pages="114105", &
609 1476 : year=2007, doi="10.1063/1.2770708")
610 :
611 : CALL add_reference(key=Ortiz1994, &
612 : authors=s2a("G. Ortiz", "P. Ballone"), &
613 : title="Correlation energy, structure factor, radial distribution function, "// &
614 : "and momentum distribution of the spin-polarized uniform electron gas", &
615 : source="Phys. Rev. B", volume="50", pages="1391-1405", &
616 1476 : year=1994, doi="10.1103/PhysRevB.50.1391")
617 :
618 : CALL add_reference(key=Becke1988, &
619 : authors=s2a("A. D. Becke"), &
620 : title="Density-functional exchange-energy approximation with correct asymptotic behavior", &
621 : source="Phys. Rev. A", volume="38", pages="3098-3100", &
622 1476 : year=1988, doi="10.1103/PhysRevA.38.3098")
623 :
624 : CALL add_reference(key=Perdew1996, &
625 : authors=s2a("J. P. Perdew", "K. Burke", "M. Ernzerhof"), &
626 : title="Generalized gradient approximation made simple", &
627 : source="Phys. Rev. Lett.", volume="77", pages="3865-3868", &
628 1476 : year=1996, doi="10.1103/PhysRevLett.77.3865")
629 :
630 : CALL add_reference(key=Zhang1998, &
631 : authors=s2a("Y. K. Zhang", "W. T. Yang"), &
632 : title="Comment on Generalized gradient approximation made simple", &
633 : source="Phys. Rev. Lett.", volume="80", pages="890-890", &
634 1476 : year=1998, doi="10.1103/PhysRevLett.80.890")
635 :
636 : CALL add_reference(key=Perdew2008, &
637 : authors=s2a("J. P. Perdew", "A. Ruzsinszky", "G. I. Csonka", "O. A. Vydrov", &
638 : "G. E. Scuseria", "L. A. Constantin", "X. Zhou", "K. Burke"), &
639 : title="Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces", &
640 : source="Phys. Rev. Lett.", volume="100", pages="136406-136409", &
641 1476 : year=2008, doi="10.1103/PhysRevLett.100.136406")
642 :
643 : CALL add_reference(key=Lee1988, &
644 : authors=s2a("C. T. Lee", "W. T. Yang", "R. G. Parr"), &
645 : title="Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density", &
646 : source="Phys. Rev. B", volume="37", pages="785-789", &
647 1476 : year=1988, doi="10.1103/PhysRevB.37.785")
648 :
649 : CALL add_reference(key=Heyd2004, &
650 : authors=s2a("J. Heyd", "G. E. Scuseria"), &
651 : title="Assessment and validation of a screened Coulomb hybrid density functional", &
652 : source="J. Chem. Phys.", volume="120", pages="7274-7280", &
653 1476 : year=2004, doi="10.1063/1.1668634")
654 :
655 : CALL add_reference(key=Heyd2003, &
656 : authors=s2a("J. Heyd", "G. E. Scuseria", "M. Ernzerhof"), &
657 : title="Hybrid functionals based on a screened Coulomb potential", &
658 : source="J. Chem. Phys.", volume="118", pages="8207-8215", &
659 1476 : year=2003, doi="10.1063/1.1564060")
660 :
661 : CALL add_reference(key=Heyd2006, &
662 : authors=s2a("J. Heyd", "G. E. Scuseria", "M. Ernzerhof"), &
663 : title="Erratum: Hybrid functionals based on a screened Coulomb potential [J. Chem. Phys. 118, 8207, 2003]", &
664 : source="J. Chem. Phys.", volume="124", pages="219906", &
665 1476 : year=2006, doi="10.1063/1.2204597")
666 :
667 : CALL add_reference(key=Vydrov2006, &
668 : authors=s2a("O. A. Vydrov", "J. Heyd", "A. V. Krukau", "G. E. Scuseria"), &
669 : title="Importance of short-range versus long-range Hartree-Fock exchange "// &
670 : "for the performance of hybrid density functionals", &
671 : source="J. Chem. Phys.", volume="125", pages="074106", &
672 1476 : year=2006, doi="10.1063/1.2244560")
673 :
674 : CALL add_reference(key=Vosko1980, &
675 : authors=s2a("S. H. Vosko", "L. Wilk", "M. Nusair"), &
676 : title="Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis", &
677 : source="Can. J. Phys.", volume="58", pages="1200-1211", &
678 1476 : year=1980, doi="10.1139/p80-159")
679 :
680 : CALL add_reference(key=Essmann1995, &
681 : authors=s2a("U. Essmann", "L. Perera", "M. L. Berkowitz", "T. Darden", &
682 : "H. Lee", "L. G. Pedersen"), &
683 : title="A smooth particle mesh Ewald method", &
684 : source="J. Chem. Phys.", volume="103", pages="8577-8593", &
685 1476 : year=1995, doi="10.1063/1.470117")
686 :
687 : CALL add_reference(key=Ewald1921, &
688 : authors=s2a("P. P. Ewald"), &
689 : title="Die Berechnung optischer und elektrostatischer Gitterpotentiale", &
690 : source="Ann. Phys.", volume="369", pages="253-287", &
691 1476 : year=1921, doi="10.1002/andp.19213690304")
692 :
693 : CALL add_reference(key=Darden1993, &
694 : authors=s2a("T. Darden", "D. York", "L. Pedersen"), &
695 : title="Particle mesh Ewald: An N log(N) method for Ewald sums in large systems ", &
696 : source="J. Chem. Phys.", volume="98", pages="10089-10092", &
697 1476 : year=1993, doi="10.1063/1.464397")
698 :
699 : CALL add_reference(key=Dudarev1997, &
700 : authors=s2a("S. L. Dudarev", "D. N. Manh", "A. P. Sutton"), &
701 : title="Effect of Mott-Hubbard correlations on the electronic structure "// &
702 : "and structural stability of uranium dioxide", &
703 : source="Philos. Mag. B", volume="75", pages="613-628", &
704 1476 : year=1997, doi="10.1080/13642819708202343")
705 :
706 : CALL add_reference(key=Dudarev1998, &
707 : authors=s2a("S. L. Dudarev", "G. A. Botton", "S. Y. Savrasov", "C. J. Humphreys", &
708 : "A. P. Sutton"), &
709 : title="Electron-energy-loss spectra and the structural stability of "// &
710 : "nickel oxide: An LSDA+U study", &
711 : source="Phys. Rev. B", volume="57", pages="1505-1509", &
712 1476 : year=1998, doi="10.1103/PhysRevB.57.1505")
713 :
714 : CALL add_reference(key=Hunt2003, &
715 : authors=s2a("P. Hunt", "M. Sprik", "R. Vuilleumier"), &
716 : title="Thermal versus electronic broadening in the density of states of liquid water", &
717 : source="Chem. Phys. Lett.", volume="376", pages="68-74", &
718 1476 : year=2003, doi="10.1016/S0009-2614(03)00954-0")
719 :
720 : CALL add_reference(key=Guidon2008, &
721 : authors=s2a("M. Guidon", "F. Schiffmann", "J. Hutter", "J. VandeVondele"), &
722 : title="Ab initio molecular dynamics using hybrid density functionals", &
723 : source="J. Chem. Phys.", volume="128", pages="214104", &
724 1476 : year=2008, doi="10.1063/1.2931945")
725 :
726 : CALL add_reference(key=Stewart1982, &
727 : authors=s2a("J. J. P. Stewart", "P. Csaszar", "P. Pulay"), &
728 : title="Fast semi-empirical calculations", &
729 : source="J. Comput. Chem.", volume="3", pages="227-228", &
730 1476 : year=1982, doi="10.1002/jcc.540030214")
731 :
732 : CALL add_reference(key=Tan2025, &
733 : authors=s2a("C. W. Tan", "M. L. Descoteaux", "M. Kotak", "G. de Miranda Nascimento", &
734 : "S. R. Kavanagh", "L. Zichi", "M. Wang", "A. Saluja", "Y. R. Hu", &
735 : "T. Smidt", "A. Johansson", "W. C. Witt", "B. Kozinsky", "A. Musaelian"), &
736 : title="High-performance training and inference for deep equivariant interatomic potentials", &
737 : source="arXiv", pages="2504.16068", &
738 1476 : year=2025, doi="10.48550/arXiv.2504.16068")
739 :
740 : CALL add_reference(key=Tao2003, &
741 : authors=s2a("J. M. Tao", "J. P. Perdew", "V. N. Staroverov", "G. E. Scuseria"), &
742 : title="Climbing the density functional ladder: Nonempirical meta-generalized "// &
743 : "gradient approximation designed for molecules and solids", &
744 : source="Phys. Rev. Lett.", volume="91", pages="146401", &
745 1476 : year=2003, doi="10.1103/PhysRevLett.91.146401")
746 :
747 : CALL add_reference(key=VandeVondele2006, &
748 : authors=s2a("J. VandeVondele", "M. Iannuzzi", "J. Hutter"), &
749 : title="Large scale condensed matter calculations using the Gaussian and "// &
750 : "augmented plane waves method", &
751 : source="Computer Simulations in Condensed Matter Systems: "// &
752 : "From Materials to Chemical Biology, Vol 1", volume="703", pages="287-314", &
753 1476 : year=2006, doi="10.1007/3-540-35273-2_8")
754 :
755 : CALL add_reference(key=Grimme2006, &
756 : authors=s2a("S. Grimme"), &
757 : title="Semiempirical GGA-type density functional constructed with "// &
758 : "a long-range dispersion correction", &
759 : source="J. Comput. Chem.", volume="27", pages="1787-1799", &
760 1476 : year=2006, doi="10.1002/jcc.20495")
761 :
762 : CALL add_reference(key=Chai2008, &
763 : authors=s2a("J.-D. Chai", "M. Head-Gordon"), &
764 : title="Long-range corrected hybrid density functionals with "// &
765 : "damped atom-atom dispersion corrections", &
766 : source="Phys. Chem. Chem. Phys.", volume="10", pages="6615-6620", &
767 1476 : year=2008, doi="10.1039/B810189B")
768 :
769 : CALL add_reference(key=Grimme2010, &
770 : authors=s2a("S. Grimme", "J. Antony", "S. Ehrlich", "H. Krieg"), &
771 : title="A consistent and accurate ab initio parametrization of density "// &
772 : "functional dispersion correction (DFT-D) for the 94 elements H-Pu", &
773 : source="J. Chem. Phys.", volume="132", pages="154104", &
774 1476 : year=2010, doi="10.1063/1.3382344")
775 :
776 : CALL add_reference(key=Grimme2011, &
777 : authors=s2a("S. Grimme", "S. Ehrlich", "L. Goerigk"), &
778 : title="Effect of the damping function in dispersion corrected density functional theory", &
779 : source="J. Comput. Chem.", volume="32", pages="1456", &
780 1476 : year=2011, doi="10.1002/jcc.21759")
781 :
782 : CALL add_reference(key=Grimme2015FOD, &
783 : authors=s2a("S. Grimme", "A. Hansen"), &
784 : title="A Practicable Real-Space Measure and Visualization of Static Electron-Correlation Effects", &
785 : source="Angew. Chem. Int. Ed.", volume="54", pages="12308-12313", &
786 1476 : year=2015, doi="10.1002/anie.201501887")
787 :
788 : CALL add_reference(key=Grimme2013, &
789 : authors=s2a("S. Grimme"), &
790 : title="A simplified Tamm-Dancoff density functional approach for the "// &
791 : "electronic excitation spectra of very large molecules", &
792 : source="J. Chem. Phys.", volume="138", pages="244104", &
793 1476 : year=2013, doi="10.1063/1.4811331")
794 :
795 : CALL add_reference(key=Grimme2016, &
796 : authors=s2a("S. Grimme", "C. Bannwarth"), &
797 : title="Ultra-fast computation of electronic spectra for large systems by "// &
798 : "tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)", &
799 : source="J. Chem. Phys.", volume="145", pages="054103", &
800 1476 : year=2016, doi="10.1063/1.4959605")
801 :
802 : CALL add_reference(key=Grimme2017, &
803 : authors=s2a("S. Grimme", "C. Bannwarth", "P. Shushkov"), &
804 : title="A Robust and Accurate Tight-Binding Quantum Chemical Method for "// &
805 : "Structures, Vibrational Frequencies, and Noncovalent Interactions of "// &
806 : "Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1-86)", &
807 : source="J. Chem. Theory Comput.", volume="13", pages="1989", &
808 1476 : year=2017, doi="10.1021/acs.jctc.7b00118")
809 :
810 : CALL add_reference(key=Asgeirsson2017, &
811 : authors=s2a("V. Asgeirsson", "C. A. Bauer", "S. Grimme"), &
812 : title="Quantum chemical calculation of electron ionization mass spectra "// &
813 : "for general organic and inorganic molecules", &
814 : source="Chem. Sci.", volume="8", pages="4879-4895", &
815 1476 : year=2017, doi="10.1039/C7SC00601B")
816 :
817 : CALL add_reference(key=Bannwarth2019, &
818 : authors=s2a("C. Bannwarth", "S. Ehlert", "S. Grimme"), &
819 : title="GFN2-xTB--An Accurate and Broadly Parametrized Self-Consistent "// &
820 : "Tight-Binding Quantum Chemical Method with Multipole Electrostatics "// &
821 : "and Density-Dependent Dispersion Contributions", &
822 : source="J. Chem. Theory Comput.", volume="15", pages="1652-1671", &
823 1476 : year=2019, doi="10.1021/acs.jctc.8b01176")
824 :
825 : CALL add_reference(key=Neugebauer2023, &
826 : authors=s2a("H. Neugebauer", "B. Baedorf", "S. Ehlert", "A. Hansen", "S. Grimme"), &
827 : title="High-throughput screening of spin states for transition metal complexes "// &
828 : "with spin-polarized extended tight-binding methods", &
829 : source="J. Comput. Chem.", volume="44", pages="2120-2129", &
830 1476 : year=2023, doi="10.1002/jcc.27185")
831 :
832 : CALL add_reference(key=Katbashev2025, &
833 : authors=s2a("A. Katbashev", "M. Stahn", "T. Rose", "V. Alizadeh", &
834 : "M. Friede", "C. Plett", "P. Steinbach", "S. Ehlert"), &
835 : title="Overview on Building Blocks and Applications of Efficient and Robust "// &
836 : "Extended Tight Binding", &
837 : source="J. Phys. Chem. A", volume="129", pages="2667-2682", &
838 1476 : year=2025, doi="10.1021/acs.jpca.4c08263")
839 :
840 : CALL add_reference(key=Branduardi2007, &
841 : authors=s2a("D. Branduardi", "F. L. Gervasio", "M. Parrinello"), &
842 : title="From A to B in free energy space", &
843 : source="J. Chem. Phys.", volume="126", pages="054103", &
844 1476 : year=2007, doi="10.1063/1.2432340")
845 :
846 : CALL add_reference(key=Schenter2008, &
847 : authors=s2a("D. T. Chang", "G. K. Schenter", "B. C. Garrett"), &
848 : title="Self-consistent polarization neglect of diatomic differential overlap: "// &
849 : "Applications to water clusters", &
850 : source="J. Chem. Phys.", volume="128", pages="164111", &
851 1476 : year=2008, doi="10.1063/1.2905230")
852 :
853 : CALL add_reference(key=Proynov2007, &
854 : authors=s2a("E. Proynov", "Z. Gan", "J. Kong"), &
855 : title="Analytical representation of the Becke-Roussel exchange functional", &
856 : source="Chem. Phys. Lett.", volume="455", pages="103-109", &
857 1476 : year=2008, doi="10.1016/j.cplett.2008.02.039")
858 :
859 : CALL add_reference(key=BeckeRoussel1989, &
860 : authors=s2a("A. D. Becke", "M. R. Roussel"), &
861 : title="Exchange holes in inhomogeneous systems: A coordinate-space model", &
862 : source="Phys. Rev. A", volume="39", pages="3761-3767", &
863 1476 : year=1989, doi="10.1103/PhysRevA.39.3761")
864 :
865 : CALL add_reference(key=Becke1997, &
866 : authors=s2a("A. D. Becke"), &
867 : title="Density-functional thermochemistry . 5. "// &
868 : "Systematic optimization of exchange-correlation functionals", &
869 : source="J. Chem. Phys.", volume="107", pages="8554-8560", &
870 1476 : year=1997, doi="10.1063/1.475007")
871 :
872 : CALL add_reference(key=Ricci2003, &
873 : authors=s2a("A. Ricci", "G. Ciccotti"), &
874 : title="Algorithms for Brownian dynamics", &
875 : source="Mol. Phys.", volume="101", pages="1927-1931", &
876 1476 : year=2003, doi="10.1080/0026897031000108113")
877 :
878 : CALL add_reference(key=Kolafa2004, &
879 : authors=s2a("J. Kolafa"), &
880 : title="Time-reversible always stable predictor-corrector method for "// &
881 : "molecular dynamics of polarizable molecules", &
882 : source="J. Comput. Chem.", volume="25", pages="335-342", &
883 1476 : year=2004, doi="10.1002/jcc.10385")
884 :
885 : CALL add_reference(key=Kuhne2007, &
886 : authors=s2a("T. D. Kühne", "M. Krack", "F. R. Mohamed", "M. Parrinello"), &
887 : title="Efficient and accurate Car-Parrinello-like approach to "// &
888 : "Born-Oppenheimer molecular dynamics", &
889 : source="Phys. Rev. Lett.", volume="98", pages="066401", &
890 1476 : year=2007, doi="10.1103/PhysRevLett.98.066401", citation_key="Kühne2007")
891 :
892 : CALL add_reference(key=Rengaraj2020, &
893 : authors=s2a("V. Rengaraj", "M. Lass", "C. Plessl", "T. D. Kuhne"), &
894 : title="Accurate Sampling with Noisy Forces from Approximate Computing", &
895 : source="Computation", volume="8", pages="39", &
896 1476 : year=2020, doi="10.3390/computation8020039")
897 :
898 : CALL add_reference(key=Kunert2003, &
899 : authors=s2a("T. Kunert", "R. Schmidt"), &
900 : title="Non-adiabatic quantum molecular dynamics: "// &
901 : "General formalism and case study H-2(+) in strong laser fields", &
902 : source="Eur. Phys. J. D", volume="25", pages="15-24", &
903 1476 : year=2003, doi="10.1140/epjd/e2003-00086-8")
904 :
905 : CALL add_reference(key=Ceriotti2009, &
906 : authors=s2a("M. Ceriotti", "G. Bussi", "M. Parrinello"), &
907 : title="Langevin equation with colored noise for constant-temperature "// &
908 : "molecular dynamics simulations", &
909 : source="Phys. Rev. Lett.", volume="102", pages="020601", &
910 1476 : year=2009, doi="10.1103/PhysRevLett.102.020601")
911 :
912 : CALL add_reference(key=Ceriotti2009b, &
913 : authors=s2a("M. Ceriotti", "G. Bussi", "M. Parrinello"), &
914 : title="Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat", &
915 : source="Phys. Rev. Lett.", volume="103", pages="030603", &
916 1476 : year=2009, doi="10.1103/PhysRevLett.103.030603")
917 :
918 : CALL add_reference(key=Guidon2009, &
919 : authors=s2a("M. Guidon", "J. Hutter", "J. VandeVondele"), &
920 : title="Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations "// &
921 : "Using Gaussian Basis Sets", &
922 : source="J. Chem. Theory Comput.", volume="5", pages="3010-3021", &
923 1476 : year=2009, doi="10.1021/ct900494g")
924 :
925 : CALL add_reference(key=BarducBus2008, &
926 : authors=s2a("A. Barducci", "G. Bussi", "M. Parrinello"), &
927 : title="Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method", &
928 : source="Phys. Rev. Lett.", volume="100", pages="020603", &
929 1476 : year=2008, doi="10.1103/PhysRevLett.100.020603")
930 :
931 : CALL add_reference(key=Guidon2010, &
932 : authors=s2a("M. Guidon", "J. Hutter", "J. VandeVondele"), &
933 : title="Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations", &
934 : source="J. Chem. Theory Comput.", volume="6", pages="2348-2364", &
935 1476 : year=2010, doi="10.1021/ct1002225")
936 :
937 : CALL add_reference(key=Marques2012, &
938 : authors=s2a("M. A. L. Marques", "M. J. T. Oliveira", "T. Burnus"), &
939 : title="LIBXC: A library of exchange and correlation functionals for density functional theory", &
940 : source="Comput. Phys. Commun.", volume="183", pages="2272-2281", &
941 1476 : year=2012, doi="10.1016/j.cpc.2012.05.007")
942 :
943 : CALL add_reference(key=Lehtola2018, &
944 : authors=s2a("S. Lehtola", "C. Steigemann", "M. J. T. Oliveira", "M. A. L. Marques"), &
945 : title="Recent developments in libxc - A comprehensive library of "// &
946 : "functionals for density functional theory", &
947 : source="SoftwareX", volume="7", pages="1-5", &
948 1476 : year=2018, doi="10.1016/j.softx.2017.11.002")
949 :
950 : CALL add_reference(key=Jones2011, &
951 : authors=s2a("A. Jones", "B. Leimkuhler"), &
952 : title="Adaptive stochastic methods for sampling driven molecular systems", &
953 : source="J. Chem. Phys.", volume="135", pages="084125", &
954 1476 : year=2011, doi="10.1063/1.3626941")
955 :
956 : CALL add_reference(key=Bernstein2012, &
957 : authors=s2a("N. Bernstein", "C. Varnai", "I. Solt", "S. A. Winfield", &
958 : "M. C. Payne", "I. Simon", "M. Fuxreiter", "G. Csanyi"), &
959 : title="QM/MM simulation of liquid water with an adaptive quantum region", &
960 : source="Phys. Chem. Chem. Phys.", volume="14", pages="646-656", &
961 1476 : year=2012, doi="10.1039/c1cp22600b")
962 :
963 : CALL add_reference(key=Bernstein2009, &
964 : authors=s2a("N. Bernstein", "J. R. Kermode", "G. Csanyi"), &
965 : title="Hybrid atomistic simulation methods for materials systems", &
966 : source="Rep. Prog. Phys.", volume="72", pages="026501", &
967 1476 : year=2009, doi="10.1088/0034-4885/72/2/026501")
968 :
969 : CALL add_reference(key=Dick1958, &
970 : authors=s2a("B. G. Dick", "A. W. Overhauser"), &
971 : title="Theory of the Dielectric Constants of Alkali Halide Crystals", &
972 : source="Phys. Rev.", volume="112", pages="90", &
973 1476 : year=1958, doi="10.1103/PhysRev.112.90")
974 :
975 : CALL add_reference(key=Mitchell1993, &
976 : authors=s2a("P. J. Mitchell", "D. Fincham"), &
977 : title="Shell model simulations by adiabatic dynamics", &
978 : source="J. Phys. Condens. Matter", volume="5", pages="1031", &
979 1476 : year=1993, doi="10.1088/0953-8984/5/8/006")
980 :
981 : CALL add_reference(key=Devynck2012, &
982 : authors=s2a("F. Devynck", "M. Iannuzzi", "M. Krack"), &
983 : title="Frenkel pair recombinations in UO2: Importance of explicit "// &
984 : "description of polarizability in core-shell molecular dynamics simulations", &
985 : source="Phys. Rev. B", volume="85", pages="184103", &
986 1476 : year=2012, doi="10.1103/PhysRevB.85.184103")
987 :
988 : CALL add_reference(key=VandeVondele2012, &
989 : authors=s2a("J. VandeVondele", "U. Borstnik", "J. Hutter"), &
990 : title="Linear Scaling Self-Consistent Field Calculations with "// &
991 : "Millions of Atoms in the Condensed Phase", &
992 : source="J. Chem. Theory Comput.", volume="8", pages="3565-3573", &
993 1476 : year=2012, doi="10.1021/ct200897x")
994 :
995 : CALL add_reference(key=Niklasson2003, &
996 : authors=s2a("A. M. N. Niklasson", "C. J. Tymczak", "M. Challacombe"), &
997 : title="Trace resetting density matrix purification in O(N) self-consistent-field theory", &
998 : source="J. Chem. Phys.", volume="118", pages="8611-8620", &
999 1476 : year=2003, doi="10.1063/1.1559913")
1000 :
1001 : CALL add_reference(key=Shao2003, &
1002 : authors=s2a("Y. Shao", "C. Saravanan", "M. Head-Gordon", "C. A. White"), &
1003 : title="Curvy steps for density matrix-based energy minimization: "// &
1004 : "Application to large-scale self-consistent-field calculations", &
1005 : source="J. Chem. Phys.", volume="118", pages="6144-6151", &
1006 1476 : year=2003, doi="10.1063/1.1558476")
1007 :
1008 : CALL add_reference(key=VandeVondele2002, &
1009 : authors=s2a("J. VandeVondele", "U. Rothlisberger"), &
1010 : title="Canonical adiabatic free energy sampling (CAFES): "// &
1011 : "A novel method for the exploration of free energy surfaces", &
1012 : source="J. Phys. Chem. B", volume="106", pages="203-208", &
1013 1476 : year=2002, doi="10.1021/jp013346k")
1014 :
1015 : CALL add_reference(key=Dion2004, &
1016 : authors=s2a("M. Dion", "H. Rydberg", "E. Schroder", "D. C. Langreth", "B. I. Lundqvist"), &
1017 : title="Van der Waals density functional for general geometries", &
1018 : source="Phys. Rev. Lett.", volume="92", pages="246401", &
1019 1476 : year=2004, doi="10.1103/PhysRevLett.92.246401")
1020 :
1021 : CALL add_reference(key=RomanPerez2009, &
1022 : authors=s2a("G. Roman-Perez", "J. M. Soler"), &
1023 : title="Efficient Implementation of a van der Waals Density Functional: "// &
1024 : "Application to Double-Wall Carbon Nanotubes", &
1025 : source="Phys. Rev. Lett.", volume="103", pages="096102", &
1026 1476 : year=2009, doi="10.1103/PhysRevLett.103.096102")
1027 :
1028 : CALL add_reference(key=DelBen2012, &
1029 : authors=s2a("M. Del Ben", "J. Hutter", "J. VandeVondele"), &
1030 : title="Second-Order Moller-Plesset Perturbation Theory in the Condensed Phase: "// &
1031 : "An Efficient and Massively Parallel Gaussian and Plane Waves Approach", &
1032 : source="J. Chem. Theory Comput.", volume="8", pages="4177-4188", &
1033 1476 : year=2012, doi="10.1021/ct300531w")
1034 :
1035 : CALL add_reference(key=Sabatini2013, &
1036 : authors=s2a("R. Sabatini", "T. Gorni", "S. de Gironcoli"), &
1037 : title="Nonlocal van der Waals density functional made simple and efficient", &
1038 : source="Phys. Rev. B", volume="87", pages="041108(R)", &
1039 1476 : year=2013, doi="10.1103/PhysRevB.87.041108")
1040 :
1041 : CALL add_reference(key=Walewski2014, &
1042 : authors=s2a("L. Walewski", "H. Forbert", "D. Marx"), &
1043 : title="Reactive path integral quantum simulations of molecules solvated in superfluid helium", &
1044 : source="Comput. Phys. Commun.", volume="185", pages="884-899", &
1045 1476 : year=2014, doi="10.1016/j.cpc.2013.12.011")
1046 :
1047 : CALL add_reference(key=Delben2013, &
1048 : authors=s2a("M. Del Ben", "J. Hutter", "J. VandeVondele"), &
1049 : title="Electron Correlation in the Condensed Phase from a Resolution of "// &
1050 : "Identity Approach Based on the Gaussian and Plane Waves Scheme", &
1051 : source="J. Chem. Theory Comput.", volume="9", pages="2654-2671", &
1052 1476 : year=2013, doi="10.1021/ct4002202")
1053 :
1054 : CALL add_reference(key=Kikuchi2009, &
1055 : authors=s2a("Y. Kikuchi", "Y. Imamura", "H. Nakai"), &
1056 : title="One-Body Energy Decomposition Schemes Revisited: Assessment of "// &
1057 : "Mulliken-, Grid-, and Conventional Energy Density Analyses", &
1058 : source="Int. J. Quantum Chem.", volume="109", pages="2464-2473", &
1059 1476 : year=2009, doi="10.1002/qua.22017")
1060 :
1061 : CALL add_reference(key=Putrino2000, &
1062 : authors=s2a("A. Putrino", "D. Sebastiani", "M. Parrinello"), &
1063 : title="Generalized Variational Density Functional Perturbation Theory", &
1064 : source="J. Chem. Phys.", volume="113", pages="7102-7109", &
1065 1476 : year=2000, doi="10.1063/1.1312830")
1066 :
1067 : CALL add_reference(key=Tran2013, &
1068 : authors=s2a("F. Tran", "J. Hutter"), &
1069 : title="Nonlocal van der Waals functionals: The case of rare-gas dimers and solids", &
1070 : source="J. Chem. Phys.", volume="138", pages="204103", &
1071 1476 : year=2013, doi="10.1063/1.4807332")
1072 :
1073 : CALL add_reference(key=Putrino2002, &
1074 : authors=s2a("A. Putrino", "M. Parrinello"), &
1075 : title="Anharmonic Raman Spectra in High-Pressure Ice from Ab Initio Simulations", &
1076 : source="Phys. Rev. Lett.", volume="88", pages="176401", &
1077 1476 : year=2002, doi="10.1103/PhysRevLett.88.176401")
1078 :
1079 : CALL add_reference(key=Sebastiani2001, &
1080 : authors=s2a("D. Sebastiani", "M. Parrinello"), &
1081 : title="A New Ab Initio Approach for NMR Chemical Shifts in Periodic Systems", &
1082 : source="J. Phys. Chem. A", volume="105", pages="1951-1958", &
1083 1476 : year=2001, doi="10.1021/jp002807j")
1084 :
1085 : CALL add_reference(key=Weber2009, &
1086 : authors=s2a("V. Weber", "M. Iannuzzi", "S. Giani", "J. Hutter", "R. Declerck", "M. Waroduier"), &
1087 : title="Magnetic Linear Response Properties Calculations with the "// &
1088 : "Gaussian and Augmanted-Plane-Wave Method", &
1089 : source="J. Chem. Phys.", volume="131", pages="014106", &
1090 1476 : year=2009, doi="10.1063/1.3156803")
1091 :
1092 : CALL add_reference(key=Golze2013, &
1093 : authors=s2a("D. Golze", "M. Iannuzzi", "M. T. Nguyen", "D. Passerone", "J. Hutter"), &
1094 : title="Simulation of Adsorption Processes at Metallic Interfaces: "// &
1095 : "An Image Charge Augmented QM/MM Approach", &
1096 : source="J. Chem. Theory Comput.", volume="9", pages="5086-5097", &
1097 1476 : year=2013, doi="10.1021/ct400698y")
1098 :
1099 : CALL add_reference(key=Golze2015, &
1100 : authors=s2a("D. Golze", "J. Hutter", "M. Iannuzzi"), &
1101 : title="Wetting of water on hexagonal boron nitride@Rh(111): "// &
1102 : "a QM/MM model based on atomic charges derived for nano-structured substrates", &
1103 : source="Phys. Chem. Chem. Phys.", volume="17", pages="14307-14316", &
1104 1476 : year=2015, doi="10.1039/C4CP04638B")
1105 :
1106 : CALL add_reference(key=Golze2017a, &
1107 : authors=s2a("D. Golze", "N. Benedikter", "M. Iannuzzi", "J. Wilhelm", "J. Hutter"), &
1108 : title="Fast evaluation of solid harmonic Gaussian integrals for local "// &
1109 : "resolution-of-the-identity methods and range-separated hybrid functionals", &
1110 : source="J. Chem. Phys.", volume="146", pages="034105", &
1111 1476 : year=2017, doi="10.1063/1.4973510")
1112 :
1113 : CALL add_reference(key=Golze2017b, &
1114 : authors=s2a("D. Golze", "M. Iannuzzi", "J. Hutter"), &
1115 : title="Local Fitting of the Kohn-Sham Density in a Gaussian and "// &
1116 : "Plane Waves Scheme for Large-Scale Density Functional Theory Simulations", &
1117 : source="J. Chem. Theory Comput.", volume="13", pages="2202-2214", &
1118 1476 : year=2017, doi="10.1021/acs.jctc.7b00148")
1119 :
1120 : CALL add_reference(key=Fattebert2002, &
1121 : authors=s2a("J. L. Fattebert", "F. Gygi"), &
1122 : title="Density functional theory for efficient ab initio "// &
1123 : "molecular dynamics simulations in solution", &
1124 : source="J. Comput. Chem.", volume="23", pages="662-666", &
1125 1476 : year=2002, doi="10.1002/jcc.10069")
1126 :
1127 : CALL add_reference(key=Andreussi2012, &
1128 : authors=s2a("O. Andreussi", "I. Dabo", "N. Marzari"), &
1129 : title="Revised self-consistent continuum solvation in electronic-structure calculations", &
1130 : source="J. Chem. Phys.", volume="136", pages="064102", &
1131 1476 : year=2012, doi="10.1063/1.3676407")
1132 :
1133 : CALL add_reference(key=Tuckerman1992, &
1134 : authors=s2a("M. Tuckerman", "B. J. Berne", "G. J. Martyna"), &
1135 : title="Reversible multiple time scale molecular dynamics", &
1136 : source="J. Chem. Phys.", volume="97", pages="1990-2001", &
1137 1476 : year=1992, doi="10.1063/1.463137")
1138 :
1139 : CALL add_reference(key=Goedecker2004, &
1140 : authors=s2a("S. Goedecker"), &
1141 : title="Minima hopping: An efficient search method for the global minimum of "// &
1142 : "the potential energy surface of complex molecular systems", &
1143 : source="J. Chem. Phys.", volume="120", pages="9911-9917", &
1144 1476 : year=2004, doi="10.1063/1.1724816")
1145 :
1146 : CALL add_reference(key=Khaliullin2007, &
1147 : authors=s2a("R. Z. Khaliullin", "E. A. Cobar", "R. C. Lochan", &
1148 : "A. T. Bell", "M. Head-Gordon"), &
1149 : title="Unravelling the origin of intermolecular interactions using "// &
1150 : "absolutely localized molecular orbitals", &
1151 : source="J. Phys. Chem. A", volume="111", pages="8753-8765", &
1152 1476 : year=2007, doi="10.1021/jp073685z")
1153 :
1154 : CALL add_reference(key=Khaliullin2008, &
1155 : authors=s2a("R. Z. Khaliullin", "A. T. Bell", "M. Head-Gordon"), &
1156 : title="Analysis of charge transfer effects in molecular complexes "// &
1157 : "based on absolutely localized molecular orbitals", &
1158 : source="J. Chem. Phys.", volume="128", pages="184112", &
1159 1476 : year=2008, doi="10.1063/1.2912041")
1160 :
1161 : CALL add_reference(key=Khaliullin2013, &
1162 : authors=s2a("R. Z. Khaliullin", "J. VandeVondele", "J. Hutter"), &
1163 : title="Efficient Linear-Scaling Density Functional Theory for Molecular Systems", &
1164 : source="J. Chem. Theory Comput.", volume="9", pages="4421-4427", &
1165 1476 : year=2013, doi="10.1021/ct400595k")
1166 :
1167 : CALL add_reference(key=Hutter2014, &
1168 : authors=s2a("J. Hutter", "M. Iannuzzi", "F. Schiffmann", "J. VandeVondele"), &
1169 : title="CP2K: atomistic simulations of condensed matter systems", &
1170 : source="WIREs Comput Mol Sci.", volume="4", pages="15-25", &
1171 1476 : year=2014, doi="10.1002/wcms.1159")
1172 :
1173 : CALL add_reference(key=Kantorovich2008, &
1174 : authors=s2a("L. Kantorovich"), &
1175 : title="Generalized Langevin equation for solids. I. Rigorous derivation and main properties", &
1176 : source="Phys. Rev. B", volume="78", pages="094304", &
1177 1476 : year=2008, doi="10.1103/PhysRevB.78.094304")
1178 :
1179 : CALL add_reference(key=Kantorovich2008a, &
1180 : authors=s2a("L. Kantorovich", "N. Rompotis"), &
1181 : title="Generalized Langevin equation for solids. II. Stochastic boundary "// &
1182 : "conditions for nonequilibrium molecular dynamics simulations", &
1183 : source="Phys. Rev. B", volume="78", pages="094305", &
1184 1476 : year=2008, doi="10.1103/PhysRevB.78.094305")
1185 :
1186 : CALL add_reference(key=Niklasson2014, &
1187 : authors=s2a("E. Rubensson", "A. Niklasson"), &
1188 : title="Interior Eigenvalues from Density Matrix Expansions in "// &
1189 : "Quantum Mechanical Molecular Dynamics", &
1190 : source="SIAM J. Sci. Comput.", volume="36", pages="B147-B170", &
1191 1476 : year=2014, doi="10.1137/130911585")
1192 :
1193 : CALL add_reference(key=Borstnik2014, &
1194 : authors=s2a("U. Borstnik", "J. VandeVondele", "V. Weber", "J. Hutter"), &
1195 : title="Sparse matrix multiplication: The distributed block-compressed sparse row library", &
1196 : source="Parallel Comput.", volume="40", pages="47-58", &
1197 1476 : year=2014, doi="10.1016/j.parco.2014.03.012")
1198 :
1199 : CALL add_reference(key=Rayson2009, &
1200 : authors=s2a("M. J. Rayson", "P. R. Briddon"), &
1201 : title="Highly efficient method for Kohn-Sham density functional "// &
1202 : "calculations of 500-10 000 atom systems", &
1203 : source="Phys. Rev. B", volume="80", pages="205104", &
1204 1476 : year=2009, doi="10.1103/PhysRevB.80.205104")
1205 :
1206 : CALL add_reference(key=Merlot2014, &
1207 : authors=s2a("P. Merlot", "R. Izsak", "A. Borgo", &
1208 : "T. Kjaergaard", "T. Helgaker", "S. Reine"), &
1209 : title="Charge-constrained auxiliary-density-matrix methods for the "// &
1210 : "Hartree-Fock exchange contribution", &
1211 : source="J. Chem. Phys.", volume="141", pages="094104", &
1212 1476 : year=2014, doi="10.1063/1.4894267")
1213 :
1214 : CALL add_reference(key=Lin2009, &
1215 : authors=s2a("L. Lin", "J. F. Lu", "L. X. Ying", "R. Car", "W. N. E"), &
1216 : title="Fast algorithm for extracting the diagonal of the inverse matrix with "// &
1217 : "application to the electronic structure analysis of metallic systems", &
1218 : source="Commun. Math. Sci.", volume="7", pages="755-777", &
1219 1476 : year=2009, doi="10.4310/CMS.2009.v7.n3.a12")
1220 :
1221 : CALL add_reference(key=Lin2013, &
1222 : authors=s2a("L. Lin", "M. Chen", "C. Yang", "L. He"), &
1223 : title="Accelerating atomic orbital-based electronic structure calculation "// &
1224 : "via pole expansion and selected inversion", &
1225 : source="J. Phys. Condens. Matter", volume="25", pages="295501", &
1226 1476 : year=2013, doi="10.1088/0953-8984/25/29/295501")
1227 :
1228 : CALL add_reference(key=Lin2016ACE, &
1229 : authors=s2a("L. Lin"), &
1230 : title="Adaptively Compressed Exchange Operator", &
1231 : source="J. Chem. Theory Comput.", volume="12", pages="2242-2249", &
1232 1476 : year=2016, doi="10.1021/acs.jctc.6b00092")
1233 :
1234 : CALL add_reference(key=DelBen2015, &
1235 : authors=s2a("M. Del Ben", "O. Schuett", "T. Wentz", "P. Messmer", "J. Hutter", "J. VandeVondele"), &
1236 : title="Enabling simulation at the fifth rung of DFT: "// &
1237 : "Large scale RPA calculations with excellent time to solution", &
1238 : source="Comput. Phys. Commun.", volume="187", pages="120-129", &
1239 1476 : year=2015, doi="10.1016/j.cpc.2014.10.021")
1240 :
1241 : CALL add_reference(key=Souza2002, &
1242 : authors=s2a("I. Souza", "J. Iniguez", "D. Vanderbilt"), &
1243 : title="First-principles approach to insulators in finite electric fields", &
1244 : source="Phys. Rev. Lett.", volume="89", pages="117602", &
1245 1476 : year=2002, doi="10.1103/PhysRevLett.89.117602")
1246 :
1247 : CALL add_reference(key=Umari2002, &
1248 : authors=s2a("P. Umari", "A. Pasquarello"), &
1249 : title="Ab initio molecular dynamics in a finite homogeneous electric field", &
1250 : source="Phys. Rev. Lett.", volume="89", pages="157602", &
1251 1476 : year=2002, doi="10.1103/PhysRevLett.89.157602")
1252 :
1253 : CALL add_reference(key=Stengel2009, &
1254 : authors=s2a("M. Stengel", "N. A. Spaldin", "D. Vanderbilt"), &
1255 : title="Ab initio molecular dynamics in a finite homogeneous electric field "// &
1256 : "Electric displacement as the fundamental variable in electronic-structure calculations", &
1257 : source="Nat. Phys.", volume="5", pages="304-308", &
1258 1476 : year=2009, doi="10.1038/NPHYS1185")
1259 :
1260 : CALL add_reference(key=Luber2014, &
1261 : authors=s2a("S. Luber", "M. Iannuzzi", "J. Hutter"), &
1262 : title="Raman spectra from ab initio molecular dynamics and its "// &
1263 : "application to liquid S-methyloxirane", &
1264 : source="J. Chem. Phys.", volume="141", pages="094503", &
1265 1476 : year=2014, doi="10.1063/1.4894425")
1266 :
1267 : CALL add_reference(key=Berghold2011, &
1268 : authors=s2a("G. Berghold", "M. Parrinello", "J. Hutter"), &
1269 : title="Polarized atomic orbitals for linear scaling methods", &
1270 : source="J. Chem. Phys.", volume="116", pages="1800-1810", &
1271 1476 : year=2002, doi="10.1063/1.1431270")
1272 :
1273 : CALL add_reference(key=DelBen2015b, &
1274 : authors=s2a("M. Del Ben", "J. Hutter", "J. VandeVondele"), &
1275 : title="Forces and stress in second order Moller-Plesset perturbation theory "// &
1276 : "for condensed phase systems within the resolution-of-identity "// &
1277 : "Gaussian and plane waves approach", &
1278 : source="J. Chem. Phys.", volume="143", pages="102803", &
1279 1476 : year=2015, doi="10.1063/1.4919238")
1280 :
1281 : CALL add_reference(key=Campana2009, &
1282 : authors=s2a("C. Campana", "B. Mussard", "T. K. Woo"), &
1283 : title="Electrostatic Potential Derived Atomic Charges for "// &
1284 : "Periodic Systems Using a Modified Error Functional", &
1285 : source="J. Chem. Theory Comput.", volume="5", pages="2866", &
1286 1476 : year=2009, doi="10.1021/ct9003405")
1287 :
1288 : CALL add_reference(key=Schiffmann2015, &
1289 : authors=s2a("F. Schiffmann", "J. VandeVondele"), &
1290 : title="Efficient preconditioning of the electronic structure problem in "// &
1291 : "large scale ab initio molecular dynamics simulations", &
1292 : source="J. Chem. Phys.", volume="142", pages="244117", &
1293 1476 : year=2015, doi="10.1063/1.4922988")
1294 :
1295 : CALL add_reference(key=Bruck2014, &
1296 : authors=s2a("S. Bruck", "M. Calderara", "M. H. Bani-Hashemian", "J. VandeVondele", "M. Luisier"), &
1297 : title="Towards ab-initio simulations of nanowire field-effect transistors", &
1298 : source="2014 International Workshop on Computational Electronics (IWCE)", &
1299 1476 : year=2014, doi="10.1109/IWCE.2014.6865831")
1300 :
1301 : CALL add_reference(key=Rappe1992, &
1302 : authors=s2a("A. K. Rappe", "C. J. Casewit", "K. S. Colwell", "W. A. Goddard", "W. M. Skiff"), &
1303 : title="UFF, a full periodic table force field for molecular mechanics "// &
1304 : "and molecular dynamics simulations", &
1305 : source="J. Am. Chem. Soc.", volume="114", pages="10024-10035", &
1306 1476 : year=1992, doi="10.1021/ja00051a040")
1307 :
1308 : CALL add_reference(key=Pizzi2020, &
1309 : authors=s2a("G. Pizzi", "V. Vitale", "R. Arita", "S. Blugel", "F. Freimuth", &
1310 : "G. Geranton", "M. Gibertini", "D. Gresch", "C. Johnson", "T. Koretsune", &
1311 : "J. Ibanez-Azpiroz", "H. Lee", "J.-M. Lihm", "D. Marchand", "A. Marrazzo", &
1312 : "Y. Mokrousov", "J. I. Mustafa", "Y. Nohara", "Y. Nomura", "L. Paulatto", &
1313 : "S. Ponce", "T. Ponweiser", "J. Qiao", "F. Thole", "S. S. Tsirkin", &
1314 : "M. Wierzbowska", "N. Marzari", "D. Vanderbilt", "I. Souza", &
1315 : "A. A. Mostofi", "J. R. Yates"), &
1316 : title="Wannier90 as a community code: new features and applications", &
1317 : source="J. Phys.: Condens. Matter", volume="32", pages="165902", &
1318 1476 : year=2020, doi="10.1088/1361-648X/ab51ff")
1319 :
1320 : CALL add_reference(key=Marzari1997, &
1321 : authors=s2a("N. Marzari", "D. Vanderbilt"), &
1322 : title="Maximally localized generalized Wannier functions for composite energy bands", &
1323 : source="Phys. Rev. B", volume="56", pages="12847-12865", &
1324 1476 : year=1997, doi="10.1103/PhysRevB.56.12847")
1325 :
1326 : CALL add_reference(key=Souza2001, &
1327 : authors=s2a("I. Souza", "N. Marzari", "D. Vanderbilt"), &
1328 : title="Maximally localized Wannier functions for entangled energy bands", &
1329 : source="Phys. Rev. B", volume="65", pages="035109", &
1330 1476 : year=2001, doi="10.1103/PhysRevB.65.035109")
1331 :
1332 : CALL add_reference(key=Monkhorst1976, &
1333 : authors=s2a("H. J. Monkhorst", "J. D. Pack"), &
1334 : title="Special points for Brillouin-zone integrations", &
1335 : source="Phys. Rev. B", volume="13", pages="5188-5192", &
1336 1476 : year=1976, doi="10.1103/PhysRevB.13.5188")
1337 :
1338 : CALL add_reference(key=MacDonald1978, &
1339 : authors=s2a("A. H. MacDonald"), &
1340 : title="Comment on special points for Brillouin-zone integrations", &
1341 : source="Phys. Rev. B", volume="18", pages="5897-5899", &
1342 1476 : year=1978, doi="10.1103/PhysRevB.18.5897")
1343 :
1344 : CALL add_reference(key=Worlton1972, &
1345 : authors=s2a("T. G. Worlton", "J. L. Warren"), &
1346 : title="Group-theoretical analysis of lattice vibrations", &
1347 : source="Comput. Phys. Commun.", volume="3", pages="88-117", &
1348 1476 : year=1972, doi="10.1016/0010-4655(72)90058-6")
1349 :
1350 : CALL add_reference(key=Gilbert2008, &
1351 : authors=s2a("A. T. B. Gilbert", "N. A. Besley", "P. M. W. Gill"), &
1352 : title="Self-consistent field calculations of excited states using the "// &
1353 : "maximum overlap method (MOM)", &
1354 : source="J. Phys. Chem. A", volume="112", pages="13164-13171", &
1355 1476 : year=2008, doi="10.1021/jp801738f")
1356 :
1357 : CALL add_reference(key=Barca2018, &
1358 : authors=s2a("G. M. J. Barca", "A. T. B. Gilbert", "P. M. W. Gill"), &
1359 : title="Simple models for difficult electronic excitations", &
1360 : source="J. Chem. Theory Comput.", volume="14", pages="1501-1509", &
1361 1476 : year=2018, doi="10.1021/acs.jctc.7b00994")
1362 :
1363 : CALL add_reference(key=Schonherr2014, &
1364 : authors=s2a("M. Schonherr", "B. Slater", "J. Hutter", "J. VandeVondele"), &
1365 : title="Dielectric Properties of Water Ice, the Ice Ih/XI Phase Transition, "// &
1366 : "and an Assessment of Density Functional Theory", &
1367 : source="J. Phys. Chem. B", volume="118", pages="590-596", &
1368 1476 : year=2014, doi="10.1021/jp4103355")
1369 :
1370 : CALL add_reference(key=Ceriotti2014, &
1371 : authors=s2a("M. Ceriotti", "J. More", "D. E. Manolopoulos"), &
1372 : title="i-PI: A Python interface for ab initio path integral molecular dynamics simulations", &
1373 : source="Comput. Phys. Commun.", volume="185", pages="1019-1026", &
1374 1476 : year=2014, doi="10.1016/j.cpc.2013.10.027")
1375 :
1376 : CALL add_reference(key=BaniHashemian2016, &
1377 : authors=s2a("M. H. Bani-Hashemian", "S. Bruck", "M. Luisier", "J. VandeVondele"), &
1378 : title="A generalized Poisson solver for first-principles device simulations", &
1379 : source="J. Chem. Phys.", volume="144", pages="044113", &
1380 1476 : year=2016, doi="10.1063/1.4940796")
1381 :
1382 : CALL add_reference(key=Kapil2016, &
1383 : authors=s2a("V. Kapil", "J. VandeVondele", "M. Ceriotti"), &
1384 : title="Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps "// &
1385 : "in real and imaginary time: Using density functional theory to accelerate wavefunction methods", &
1386 : source="J. Chem. Phys.", volume="144", pages="054111", &
1387 1476 : year=2016, doi="10.1063/1.4941091")
1388 :
1389 : CALL add_reference(key=Heinzmann1976, &
1390 : authors=s2a("R. Heinzmann", "R. Ahlrichs"), &
1391 : title="Population analysis based on occupation numbers of modified atomic orbitals (MAOs)", &
1392 : source="Theoret. Chim. Acta", volume="42", pages="33-45", &
1393 1476 : year=1976, doi="10.1007/BF00548289")
1394 :
1395 : CALL add_reference(key=Ehrhardt1985, &
1396 : authors=s2a("C. Ehrhardt", "R. Ahlrichs"), &
1397 : title="Population analysis based on occupation numbers II. Relationship between shared "// &
1398 : "electron numbers and bond energies and characterization of hypervalent contributions", &
1399 : source="Theoret. Chim. Acta", volume="68", pages="231-245", &
1400 1476 : year=1985, doi="10.1007/BF00526774")
1401 :
1402 : CALL add_reference(key=Rybkin2016, &
1403 : authors=s2a("V. V. Rybkin", "J. VandeVondele"), &
1404 : title="Spin-Unrestricted Second-Order Moller-Plesset (MP2) Forces for the Condensed Phase: "// &
1405 : "From Molecular Radicals to F-Centers in Solids", &
1406 : source="J. Chem. Theory Comput.", volume="12", pages="2214-2223", &
1407 1476 : year=2016, doi="10.1021/acs.jctc.6b00015")
1408 :
1409 : CALL add_reference(key=West2006, &
1410 : authors=s2a("D. West", "S. K. Estreicher"), &
1411 : title="First-Principles Calculations of Vibrational Lifetimes and Decay Channels:"// &
1412 : " Hydrogen-Related Modes in Si", &
1413 : source="Phys. Rev. Lett.", volume="96", pages="115504", &
1414 1476 : year=2006, doi="10.1103/PhysRevLett.96.115504")
1415 :
1416 : CALL add_reference(key=Bates2013, &
1417 : authors=s2a("J. E. Bates"), &
1418 : title="Communication: Random phase approximation renormalized many-body perturbation theory", &
1419 : source="J. Chem. Phys.", volume="139", pages="171103", &
1420 1476 : year=2013, doi="10.1063/1.4827254")
1421 :
1422 : CALL add_reference(key=Andermatt2016, &
1423 : authors=s2a("S. Andermatt", "J. Cha", "F. Schiffmann", "J. VandeVondele"), &
1424 : title="Combining Linear-Scaling DFT with Subsystem DFT in Born Oppenheimer "// &
1425 : "and Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in Solution", &
1426 : source="J. Chem. Theory Comput.", volume="12", pages="3214-3227", &
1427 1476 : year=2016, doi="10.1021/acs.jctc.6b00398")
1428 :
1429 : CALL add_reference(key=Zhu2016, &
1430 : authors=s2a("L. Zhu", "M. Amsler", "T. Fuhrer", "B. Schaefer", "S. Faraji", "S. Rostami", &
1431 : "S. A. Ghasemi", "A. Sadeghi", "M. Grauzinyte", "C. Wolverton", "S. Goedecker"), &
1432 : title="A fingerprint based metric for measuring similarities of crystalline structures", &
1433 : source="J. Chem. Phys.", volume="144", pages="034203", &
1434 1476 : year=2016, doi="10.1063/1.4940026")
1435 :
1436 : CALL add_reference(key=Schuett2016, &
1437 : authors=s2a("O. Schuett", "P. Messmer", "J. Hutter", "J. VandeVondele"), &
1438 : title="GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory", &
1439 : source="Electronic Structure Calculations on Graphics Processing Units", pages="173-190", &
1440 1476 : year=2016, doi="10.1002/9781118670712.ch8")
1441 :
1442 : CALL add_reference(key=Schran2020a, &
1443 : authors=s2a("C. Schran", "J. Behler", "D. Marx"), &
1444 : title="Automated Fitting of Neural Network Potentials at Coupled Cluster Accuracy: "// &
1445 : "Protonated Water Clusters as Testing Ground", &
1446 : source="J. Chem. Theory Comput.", volume="16", pages="88-99", &
1447 1476 : year=2020, doi="10.1021/acs.jctc.9b00805")
1448 :
1449 : CALL add_reference(key=Schran2020b, &
1450 : authors=s2a("C. Schran", "K. Brezina", "O. Marsalek"), &
1451 : title="Committee neural network potentials control generalization errors and enable active learning", &
1452 : source="J. Chem. Phys.", volume="153", pages="104105", &
1453 1476 : year=2020, doi="10.1063/5.0016004")
1454 :
1455 : CALL add_reference(key=Behler2007, &
1456 : authors=s2a("J. Behler", "M. Parrinello"), &
1457 : title="Generalized neural-network representation of high-dimensional potential-energy surfaces", &
1458 : source="Phys. Rev. Lett.", volume="98", pages="146401", &
1459 1476 : year=2007, doi="10.1103/PhysRevLett.98.146401")
1460 :
1461 : CALL add_reference(key=Behler2011, &
1462 : authors=s2a("J. Behler"), &
1463 : title="Atom-centered symmetry functions for constructing high-dimensional neural network potentials", &
1464 : source="J. Chem. Phys.", volume="134", pages="074106", &
1465 1476 : year=2011, doi="10.1063/1.3553717")
1466 :
1467 : CALL add_reference(key=Lu2004, &
1468 : authors=s2a("W. C. Lu", "C. Z. Wang", "M. W. Schmidt", "L. Bytautas", "K. M. Ho", "K. Ruedenberg"), &
1469 : title="Molecule intrinsic minimal basis sets. I. Exact resolution of ab initio "// &
1470 : "optimized molecular orbitals in terms of deformed atomic minimal-basis orbitals", &
1471 : source="J. Chem. Phys.", volume="120", pages="2629-2637", &
1472 1476 : year=2004, doi="10.1063/1.1638731")
1473 :
1474 : CALL add_reference(key=Migliore2009, &
1475 : authors=s2a("A. Migliore"), &
1476 : title="Full-electron calculation of effective electronic couplings and excitation energies of charge "// &
1477 : "transfer states: Application to hole transfer in DNA stacks ", &
1478 : source="J. Chem. Phys.", volume="131", pages="114113", &
1479 1476 : year=2009, doi="10.1063/1.3232007")
1480 :
1481 : CALL add_reference(key=Mavros2015, &
1482 : authors=s2a("M. G. Mavros", "T. Van Voorhis"), &
1483 : title="Communication: CDFT-CI couplings can be unreliable when there is fractional charge transfer", &
1484 : source="J. Chem. Phys.", volume="143", pages="231102", &
1485 1476 : year=2015, doi="10.1063/1.4938103")
1486 :
1487 : CALL add_reference(key=Becke1988b, &
1488 : authors=s2a("A. D. Becke"), &
1489 : title="A multicenter numerical integration scheme for polyatomic molecules", &
1490 : source="J. Chem. Phys.", volume="88", pages="2547-2553", &
1491 1476 : year=1988, doi="10.1063/1.454033")
1492 :
1493 : CALL add_reference(key=Holmberg2017, &
1494 : authors=s2a("N. Holmberg", "K. Laasonen"), &
1495 : title="Efficient Constrained Density Functional Theory Implementation for Simulation of "// &
1496 : "Condensed Phase Electron Transfer Reactions", &
1497 : source="J. Chem. Theory Comput.", volume="13", pages="587-601", &
1498 1476 : year=2017, doi="10.1021/acs.jctc.6b01085")
1499 :
1500 : CALL add_reference(key=Marek2014, &
1501 : authors=s2a("A. Marek", "V. Blum", "R. Johanni", "V. Havu", "B. Lang", &
1502 : "T. Auckenthaler", "A. Heinecke", "H. Bungartz", "H. Lederer"), &
1503 : title="The ELPA library: scalable parallel eigenvalue solutions for "// &
1504 : "electronic structure theory and computational science", &
1505 : source="J. Phys. Condens. Matter", volume="26", pages="213201", &
1506 1476 : year=2014, doi="10.1088/0953-8984/26/21/213201")
1507 :
1508 : CALL add_reference(key=VanVoorhis2015, &
1509 : authors=s2a("T. VanVoorhis", "M. Welborn", "J. Chen", "L. Wang"), &
1510 : title="Why many semiempirical molecular orbital fail for liquid water and how to fix them", &
1511 : source="J. Comput. Chem.", volume="36", pages="934-939", &
1512 1476 : year=2015, doi="10.1002/jcc.23887")
1513 :
1514 : CALL add_reference(key=Stoychev2016, &
1515 : authors=s2a("G. L. Stoychev", "A. A. Auer", "F. Neese"), &
1516 : title="Automatic Generation of Auxiliary Basis Sets", &
1517 : source="J. Chem. Theory Comput.", volume="13", pages="554-562", &
1518 1476 : year=2017, doi="10.1021/acs.jctc.6b01041")
1519 :
1520 : CALL add_reference(key=Kondov2007, &
1521 : authors=s2a("I. Kondov", "M. Cizek", "C. Benesch", "H. Wang", "M. Thoss"), &
1522 : title="Quantum dynamics of photoinduced electron-transfer reactions in dye-semiconductor systems: "// &
1523 : "First-principles description and application to coumarin 343-TiO2", &
1524 : source="J. Phys. Chem. C", volume="111", pages="11970-11981", &
1525 1476 : year=2007, doi="10.1021/jp072217m")
1526 :
1527 : CALL add_reference(key=Futera2017, &
1528 : authors=s2a("Z. Futera", "J. Blumberger"), &
1529 : title="Electronic Couplings for Charge Transfer across Molecule/Metal and "// &
1530 : "Molecule/Semiconductor Interfaces: Performance of the Projector Operator-Based Diabatization Approach", &
1531 : source="J. Phys. Chem. C", volume="121", pages="19677-19689", &
1532 1476 : year=2017, doi="10.1021/acs.jpcc.7b06566")
1533 :
1534 : CALL add_reference(key=Bailey2006, &
1535 : authors=s2a("A. R. Rocha", "V. M. Garcia-Suarez", "S. Bailey", "C. Lambert", "J. Ferrer", "S. Sanvito"), &
1536 : title="Spin and molecular electronics in atomically generated orbital landscapes", &
1537 : source="Phys. Rev. B", volume="73", pages="085414", &
1538 1476 : year=2006, doi="10.1103/PhysRevB.73.085414")
1539 :
1540 : CALL add_reference(key=Papior2017, &
1541 : authors=s2a("N. Papior", "N. Lorente", "T. Frederiksen", "A. Garcia", "M. Brandbyge"), &
1542 : title="Improvements on non-equilibrium and transport Green function techniques", &
1543 : source="Comput. Phys. Commun.", volume="212", pages="8-24", &
1544 1476 : year=2017, doi="10.1016/j.cpc.2016.09.022")
1545 :
1546 : CALL add_reference(key=Brieuc2016, &
1547 : authors=s2a("F. Brieuc", "H. Dammak", "M. Hayoun"), &
1548 : title="Quantum thermal Bath for Path Integral Molecular Dynamics Simulation", &
1549 : source="J. Chem. Theory Comput.", volume="12", pages="1351-1359", &
1550 1476 : year=2016, doi="10.1021/acs.jctc.5b01146")
1551 :
1552 : CALL add_reference(key=Huang2011, &
1553 : authors=s2a("C. Huang", "M. Pavone", "E. A. Carter"), &
1554 : title="Quantum mechanical embedding theory based on a unique embedding potential", &
1555 : source="J. Chem. Phys.", volume="134", pages="154110", &
1556 1476 : year=2011, doi="10.1063/1.3577516")
1557 :
1558 : CALL add_reference(key=Heaton_Burgess2007, &
1559 : authors=s2a("T. Heaton-Burgess", "F. A. Bulat", "W. T. Yang"), &
1560 : title="Optimized effective potentials in finite basis sets", &
1561 : source="Phys. Rev. Lett.", volume="98", pages="256401", &
1562 1476 : year=2007, doi="10.1103/PhysRevLett.98.256401")
1563 :
1564 : CALL add_reference(key=Scheiber2018, &
1565 : authors=s2a("H. Scheiber", "Y. Shi", "R. Z. Khaliullin"), &
1566 : title="Compact orbitals enable low-cost linear-scaling ab initio "// &
1567 : "molecular dynamics for weakly-interacting systems", &
1568 : source="J. Chem. Phys.", volume="148", pages="231103", &
1569 1476 : year=2018, doi="10.1063/1.5029939")
1570 :
1571 : CALL add_reference(key=Schuett2018, &
1572 : authors=s2a("O. Schuett", "J. VandeVondele"), &
1573 : title="Machine Learning Adaptive Basis Sets for Efficient Large Scale "// &
1574 : "Density Functional Theory Simulation", &
1575 : source="J. Chem. Theory Comput.", volume="14", pages="4168-4175", &
1576 1476 : year=2018, doi="10.1021/acs.jctc.8b00378")
1577 :
1578 : CALL add_reference(key=Holmberg2018, &
1579 : authors=s2a("N. Holmberg", "K. Laasonen"), &
1580 : title="Diabatic model for electrochemical hydrogen evolution based on "// &
1581 : "constrained DFT configuration interaction", &
1582 : source="J. Chem. Phys.", volume="149", pages="104702", &
1583 1476 : year=2018, doi="10.1063/1.5038959")
1584 :
1585 : CALL add_reference(key=Togo2018, &
1586 : authors=s2a("A. Togo", "I. Tanaka"), &
1587 : title="Spglib : a software library for crystal symmetry search", &
1588 : source="arXiv", pages="1808.01590", &
1589 1476 : year=2018)
1590 :
1591 : CALL add_reference(key=Staub2019, &
1592 : authors=s2a("R. Staub", "M. Iannuzzi", "R. Z. Khaliullin", "S. N. Steinmann"), &
1593 : title="Energy Decomposition Analysis for Metal Surface-Adsorbate Interactions "// &
1594 : "by Block Localized Wave Functions", &
1595 : source="J. Chem. Theory Comput.", volume="15", pages="265-275", &
1596 1476 : year=2019, doi="10.1021/acs.jctc.8b00957")
1597 :
1598 : CALL add_reference(key=Clabaut2020, &
1599 : authors=s2a("P. Clabaut", "P. Fleurat-Lessard", "C. Michel", "S. N. Steinmann"), &
1600 : title="Ten Facets, One Force Field: The GAL19 Force Field for Water-Noble Metal Interfaces", &
1601 : source="J. Chem. Theory Comput.", volume="16", pages="4565-4578", &
1602 1476 : year=2020, doi="10.1021/acs.jctc.0c00091")
1603 :
1604 : CALL add_reference(key=Clabaut2021, &
1605 : authors=s2a("P. Clabaut"), &
1606 : title="Solvation and adsorptions at the solid/water interface: Developments and applications", &
1607 : source="Ph.D. thesis at Université de Lyon", &
1608 1476 : year=2021)
1609 :
1610 : CALL add_reference(key=Richters2018, &
1611 : authors=s2a("D. Richters", "M. Lass", "A. Walther", "C. Plessl", "T. D. Kühne"), &
1612 : title="A General Algorithm to Calculate the Inverse Principal p-th Root of "// &
1613 : "Symmetric Positive Definite Matrices", &
1614 : source="Commun. Comput. Phys.", volume="25", pages="564-585", &
1615 1476 : year=2018, doi="10.4208/cicp.OA-2018-0053")
1616 :
1617 : CALL add_reference(key=Kruse2012, &
1618 : authors=s2a("H. Kruse", "S. Grimme"), &
1619 : title="A geometrical correction for the inter- and intra-molecular basis set superposition error "// &
1620 : "in Hartree-Fock and density functional theory calculations for large systems", &
1621 : source="J. Chem. Phys.", volume="136", pages="154101", &
1622 1476 : year=2012, doi="10.1063/1.3700154")
1623 :
1624 : CALL add_reference(key=Ren2011, &
1625 : authors=s2a("X. Ren", "A. Tkatchenko", "P. Rinke", "M. Scheffler"), &
1626 : title="Beyond the Random-Phase Approximation for the Electron Correlation Energy: "// &
1627 : "The Importance of Single Excitations", &
1628 : source="Phys. Rev. Lett.", volume="106", pages="153003", &
1629 1476 : year=2011, doi="10.1103/PhysRevLett.106.153003")
1630 :
1631 : CALL add_reference(key=Ren2013, &
1632 : authors=s2a("X. Ren", "P. Rinke", "G. Scuseria", "M. Scheffler"), &
1633 : title="Renormalized second-order perturbation theory for the electron correlation energy: "// &
1634 : "Concept, implementation, and benchmarks", &
1635 : source="Phys. Rev. B", volume="88", pages="035120", &
1636 1476 : year=2013, doi="10.1103/PhysRevB.88.035120")
1637 :
1638 : CALL add_reference(key=Martin2003, &
1639 : authors=s2a("R. L. Martin"), &
1640 : title="Natural transition orbitals", &
1641 : source="J. Chem. Phys.", volume="118", pages="4775-4777", &
1642 1476 : year=2003, doi="10.1063/1.1558471")
1643 :
1644 : CALL add_reference(key=Cohen2000, &
1645 : authors=s2a("M. H. Cohen", "D. Frydel", "K. Burke", "E. Engel"), &
1646 : title="Total energy density as an interpretative tool", &
1647 : source="J. Chem. Phys.", volume="113", pages="2990", &
1648 1476 : year=2000, doi="10.1063/1.1286805")
1649 :
1650 : CALL add_reference(key=Rogers2002, &
1651 : authors=s2a("C. L. Rogers", "A. M. Rappe"), &
1652 : title="Geometric formulation of quantum stress fields", &
1653 : source="Phys. Rev. B", volume="65", pages="224117", &
1654 1476 : year=2002, doi="10.1103/PhysRevB.65.224117")
1655 :
1656 : CALL add_reference(key=Filippetti2000, &
1657 : authors=s2a("A. Filippetti", "V. Fiorentini"), &
1658 : title="Theory and applications of the stress density", &
1659 : source="Phys. Rev. B", volume="61", pages="8433", &
1660 1476 : year=2000, doi="10.1103/PhysRevB.61.8433")
1661 :
1662 : CALL add_reference(key=Limpanuparb2011, &
1663 : authors=s2a("T. Limpanuparb", "P. M. W. Gill"), &
1664 : title="Resolutions of the Coulomb Operator: V. The Long-Range Ewald Operator", &
1665 : source="J. Chem. Theory Comput.", volume="7", pages="2353-2357", &
1666 1476 : year=2011, doi="10.1021/ct200305n")
1667 :
1668 : CALL add_reference(key=Yin2017, &
1669 : authors=s2a("W. Yin", "M. Krack", "X. Li", "L. Chen", "L. Liu"), &
1670 : title="Periodic continuum solvation model integrated with "// &
1671 : "first-principles calculations for solid surfaces", &
1672 : source="Prog. Nat. Sci.", volume="27", pages="283-288", &
1673 1476 : year=2017, doi="10.1016/j.pnsc.2017.03.003")
1674 :
1675 : CALL add_reference(key=Goerigk2017, &
1676 : authors=s2a("L. Goerigk", "A. Hansen", "C. Bauer", &
1677 : "S. Ehrlich", "A. Najibi", "S. Grimme"), &
1678 : title="A look at the density functional theory zoo with the advanced GMTKN55 database for "// &
1679 : "general main group thermochemistry, kinetics and noncovalent interactions", &
1680 : source="Phys. Chem. Chem. Phys.", volume="19", pages="32184-32215", &
1681 1476 : year=2017, doi="10.1039/C7CP04913G")
1682 :
1683 : CALL add_reference(key=Wilhelm2016a, &
1684 : authors=s2a("J. Wilhelm", "M. Del Ben", "J. Hutter"), &
1685 : title="GW in the Gaussian and plane waves scheme with application to linear acenes", &
1686 : source="J. Chem. Theory Comput.", volume="12", pages="3623-3635", &
1687 1476 : year=2016, doi="10.1021/acs.jctc.6b00380")
1688 :
1689 : CALL add_reference(key=Wilhelm2016b, &
1690 : authors=s2a("J. Wilhelm", "P. Seewald", "M. Del Ben", "J. Hutter"), &
1691 : title="Large-Scale Cubic-Scaling Random Phase Approximation Correlation", &
1692 : source="J. Chem. Theory Comput.", volume="12", pages="5851-5859", &
1693 1476 : year=2016, doi="10.1021/acs.jctc.6b00840")
1694 :
1695 : CALL add_reference(key=Wilhelm2017, &
1696 : authors=s2a("J. Wilhelm", "J. Hutter"), &
1697 : title="Periodic GW calculations in the Gaussian and plane-waves scheme", &
1698 : source="Phys. Rev. B", volume="95", pages="235123", &
1699 1476 : year=2017, doi="10.1103/PhysRevB.95.235123")
1700 :
1701 : CALL add_reference(key=Wilhelm2018, &
1702 : authors=s2a("J. Wilhelm", "D. Golze", "L. Talirz", "J. Hutter", "C. A. Pignedoli"), &
1703 : title="Toward GW calculations on thousands of atoms", &
1704 : source="J. Phys. Chem. Lett.", volume="9", pages="306-312", &
1705 1476 : year=2018, doi="10.1021/acs.jpclett.7b02740")
1706 :
1707 : CALL add_reference(key=Wilhelm2021, &
1708 : authors=s2a("J. Wilhelm", "P. Seewald", "D. Golze"), &
1709 : title="Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene Nanosheets", &
1710 : source="J. Chem. Theory Comput.", volume="9", pages="1662-1677", &
1711 1476 : year=2021, doi="10.1021/acs.jctc.0c01282")
1712 :
1713 : CALL add_reference(key=Lass2018, &
1714 : authors=s2a("M. Lass", "S. Mohr", "H. Wiebeler", "T. D. Kühne", "C. Plessl"), &
1715 : title="A Massively Parallel Algorithm for the Approximate Calculation of "// &
1716 : "Inverse P-Th Roots of Large Sparse Matrices", &
1717 : source="Proceedings of the Platform for Advanced Scientific Computing (PASC) Conference", &
1718 1476 : year=2018, doi="10.1145/3218176.3218231")
1719 :
1720 : CALL add_reference(key=cp2kqs2020, &
1721 : authors=s2a("T. D. Kühne", "M. Iannuzzi", "M. Del Ben", "V. V. Rybkin", &
1722 : "P. Seewald", "F. Stein", "T. Laino", "R. Z. Khaliullin", &
1723 : "O. Schütt", "F. Schiffmann", "D. Golze", "J. Wilhelm", &
1724 : "S. Chulkov", "M. H. Bani-Hashemian", "V. Weber", &
1725 : "U. Borstnik", "M. Taillefumier", "A. S. Jakobovits", &
1726 : "A. Lazzaro", "H. Pabst", "T. Müller", "R. Schade", "M. Guidon", &
1727 : "S. Andermatt", "N. Holmberg", "G. K. Schenter", "A. Hehn", &
1728 : "A. Bussy", "F. Belleflamme", "G. Tabacchi", "A. Glöß", &
1729 : "M. Lass", "I. Bethune", "C. J. Mundy", "C. Plessl", &
1730 : "M. Watkins", "J. VandeVondele", "M. Krack", "J. Hutter"), &
1731 : title="CP2K: An electronic structure and molecular dynamics software package - Quickstep: "// &
1732 : "Efficient and accurate electronic structure calculations", &
1733 : source="J. Chem. Phys.", volume="152", pages="194103", &
1734 1476 : year=2020, doi="10.1063/5.0007045", citation_key="Kühne2020")
1735 :
1736 : CALL add_reference(key=KuhneHeskeProdan2020, &
1737 : authors=s2a("T. D. Kühne", "J. Heske", "E. Prodan"), &
1738 : title="Disordered crystals from first principles. II: Transport coefficients", &
1739 : source="Ann. Phys.", volume="421", pages="168290", &
1740 1476 : year=2020, doi="10.1016/j.aop.2020.168290", citation_key="Kühne2020a")
1741 :
1742 : CALL add_reference(key=Iannuzzi2026, &
1743 : authors=s2a("M. Iannuzzi", "J. Wilhelm", "F. Stein", "A. Bussy", &
1744 : "H. Elgabarty", "D. Golze", "A. Hehn", "M. Graml", &
1745 : "S. Marek", "B. Sertcan Gökmen", "C. Schran", "H. Forbert", &
1746 : "R. Z. Khaliullin", "A. Kozhevnikov", "M. Taillefumier", &
1747 : "R. Meli", "V. V. Rybkin", "M. Brehm", "R. Schade", "O. Schütt", &
1748 : "J. V. Pototschnig", "H. Mirhosseini", "A. Knüpfer", "D. Marx", &
1749 : "M. Krack", "J. Hutter", "T. D. Kühne"), &
1750 : title="The CP2K Program Package Made Simple", &
1751 : source="J. Phys. Chem. B", volume="130", pages="1237-1310", &
1752 1476 : year=2026, doi="10.1021/acs.jpcb.5c05851")
1753 :
1754 : CALL add_reference(key=Rycroft2009, &
1755 : authors=s2a("C. H. Rycroft"), &
1756 : title="VORO++: A three-dimensional Voronoi cell library in C++", &
1757 : source="Chaos", volume="19", pages="041111", &
1758 1476 : year=2009, doi="10.1063/1.3215722")
1759 :
1760 : CALL add_reference(key=Thomas2015, &
1761 : authors=s2a("M. Thomas", "M. Brehm", "B. Kirchner"), &
1762 : title="Voronoi dipole moments for the simulation of bulk phase vibrational spectra", &
1763 : source="Phys. Chem. Chem. Phys.", volume="17", pages="3207-3213", &
1764 1476 : year=2015, doi="10.1039/C4CP05272B")
1765 :
1766 : CALL add_reference(key=Brehm2018, &
1767 : authors=s2a("M. Brehm", "M. Thomas"), &
1768 : title="An Efficient Lossless Compression Algorithm for Trajectories of "// &
1769 : "Atom Positions and Volumetric Data", &
1770 : source="J. Chem. Inf. Model.", volume="58", pages="2092-2107", &
1771 1476 : year=2018, doi="10.1021/acs.jcim.8b00501")
1772 :
1773 : CALL add_reference(key=Brehm2020, &
1774 : authors=s2a("M. Brehm", "M. Thomas", "S. Gehrke", "B. Kirchner"), &
1775 : title="TRAVIS - A free analyzer for trajectories from molecular simulation", &
1776 : source="J. Chem. Phys.", volume="152", pages="164105", &
1777 1476 : year=2020, doi="10.1063/5.0005078")
1778 :
1779 : CALL add_reference(key=Shigeta2001, &
1780 : authors=s2a("Y. Shigeta", "A. M. Ferreira", "V. G. Zakrzewski", "J. V. Ortiz"), &
1781 : title="Electron propagator calculations with Kohn–Sham reference states", &
1782 : source="Int. J. Quantum Chem.", volume="85", pages="411-420", &
1783 1476 : year=2001, doi="10.1002/qua.1543")
1784 :
1785 : CALL add_reference(key=Bussy2021a, &
1786 : authors=s2a("A. Bussy", "J. Hutter"), &
1787 : title="Efficient and low-scaling linear-response time-dependent density "// &
1788 : "functional theory implementation for core-level spectroscopy of large and periodic systems", &
1789 : source="Phys. Chem. Chem. Phys.", volume="23", pages="4736-4746", &
1790 1476 : year=2021, doi="10.1039/D0CP06164F")
1791 :
1792 : CALL add_reference(key=Bussy2021b, &
1793 : authors=s2a("A. Bussy", "J. Hutter"), &
1794 : title="First-principles correction scheme for linear-response time-dependent density "// &
1795 : "functional theory calculations of core electronic states", &
1796 : source="J. Chem. Phys.", volume="155", pages="034108", &
1797 1476 : year=2021, doi="10.1063/5.0058124")
1798 :
1799 : CALL add_reference(key=Bussy2023, &
1800 : authors=s2a("A. Bussy", "O. Schuett", "J. Hutter"), &
1801 : title="Sparse tensor based nuclear gradients for periodic Hartree-Fock and "// &
1802 : "low-scaling correlated wave function methods in the CP2K software package: "// &
1803 : "A massively parallel and GPU accelerated implementation.", &
1804 : source="J. Chem. Phys.", volume="158", pages="164109", &
1805 1476 : year=2023, doi="10.1063/5.0144493")
1806 :
1807 : CALL add_reference(key=Hummel2017, &
1808 : authors=s2a("F. Hummel", "T. Tsatsoulis", "A. Grueneis"), &
1809 : title="Low rank factorization of the Coulomb integrals for periodic coupled cluster theory", &
1810 : source="J. Chem. Phys.", volume="146", pages="124105", &
1811 1476 : year=2017, doi="10.1063/1.4977994")
1812 :
1813 : CALL add_reference(key=Bussy2024, &
1814 : authors=s2a("A. Bussy", "J. Hutter"), &
1815 : title="Efficient periodic resolution-of-the-identity Hartree–Fock exchange "// &
1816 : "method with k-point sampling and Gaussian basis sets", &
1817 : source="J. Chem. Phys.", volume="160", pages="064116", &
1818 1476 : year=2024, doi="10.1063/5.0189659")
1819 :
1820 : CALL add_reference(key=Heinecke2016, &
1821 : authors=s2a("A. Heinecke", "G. Henry", "M. Hutchinson", "H. Pabst"), &
1822 : title="LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Generation", &
1823 : source="Proceedings of Intl. Supercomputing Conference", pages="981-991", &
1824 1476 : year=2016, doi="10.1109/SC.2016.83")
1825 :
1826 : CALL add_reference(key=Brehm2021, &
1827 : authors=s2a("M. Brehm", "M. Thomas"), &
1828 : title="Optimized Atomic Partial Charges and Radii Defined by "// &
1829 : "Radical Voronoi Tessellation of Bulk Phase Simulations", &
1830 : source="Molecules", volume="26", pages="1875", &
1831 1476 : year=2021, doi="10.3390/molecules26071875")
1832 :
1833 : CALL add_reference(key=Ditler2021, &
1834 : authors=s2a("E. Ditler", "C. Kumar", "S. Luber"), &
1835 : title="Analytic calculation and analysis of atomic polar tensors for molecules "// &
1836 : "and materials using the Gaussian and plane waves approach", &
1837 : source="J. Chem. Phys.", volume="154", pages="104121", &
1838 1476 : year=2021, doi="10.1063/5.0041056")
1839 :
1840 : CALL add_reference(key=Ditler2022, &
1841 : authors=s2a("E. Ditler", "T. Zimmermann", "C. Kumar", "S. Luber"), &
1842 : title="Implementation of Nuclear Velocity Perturbation and Magnetic Field "// &
1843 : "Perturbation Theory in CP2K and Their Application to Vibrational Circular Dichroism", &
1844 : source="J. Chem. Theory Comput.", volume="18", pages="2448-2461", &
1845 1476 : year=2022, doi="10.1021/acs.jctc.2c00006")
1846 :
1847 : CALL add_reference(key=Mattiat2019, &
1848 : authors=s2a("J. Mattiat", "S. Luber"), &
1849 : title="Vibrational (resonance) Raman optical activity with "// &
1850 : "real time time dependent density functional theory", &
1851 : source="J. Chem. Phys.", volume="151", pages="234110", &
1852 1476 : year=2019, doi="10.1063/1.5132294")
1853 :
1854 : CALL add_reference(key=Mattiat2022, &
1855 : authors=s2a("J. Mattiat", "S. Luber"), &
1856 : title="Comparison of Length, Velocity, and Symmetric Gauges for the Calculation of "// &
1857 : "Absorption and Electric Circular Dichroism Spectra with "// &
1858 : "Real-Time Time-Dependent Density Functional Theory", &
1859 : source="J. Chem. Theory Comput.", volume="18", pages="5513-5526", &
1860 1476 : year=2022, doi="10.1021/acs.jctc.2c00644")
1861 :
1862 : CALL add_reference(key=Belleflamme2023, &
1863 : authors=s2a("F. Belleflamme", "A. Hehn", "M. Iannuzzi", "J. Hutter"), &
1864 : title="A variational formulation of the Harris functional as a correction to "// &
1865 : "approximate Kohn–Sham density functional theory", &
1866 : source="J. Chem. Phys.", volume="158", pages="054111", &
1867 1476 : year=2023, doi="10.1063/5.0122671")
1868 :
1869 : CALL add_reference(key=Knizia2013, &
1870 : authors=s2a("G. Knizia"), &
1871 : title="Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts", &
1872 : source="J. Chem. Theory Comput.", volume="9", pages="4834-4843", &
1873 1476 : year=2013, doi="10.1021/ct400687b")
1874 :
1875 : CALL add_reference(key=Musaelian2023, &
1876 : authors=s2a("A. Musaelian", "S. Batzner", "A. Johansson", &
1877 : "L. Sun", "C. J. Owen", "M. Kornbluth", "B. Kozinsky"), &
1878 : title="Learning local equivariant representations for large-scale atomistic dynamics", &
1879 : source="Nat. Commun.", volume="14", pages="579", &
1880 1476 : year=2023, doi="10.1038/s41467-023-36329-y")
1881 :
1882 : CALL add_reference(key=Eriksen2020, &
1883 : authors=s2a("J. J. Eriksen"), &
1884 : title="Mean-Field density matrix decompositions", &
1885 : source="J. Chem. Phys.", volume="153", pages="214109", &
1886 1476 : year=2020, doi="10.1063/5.0030764")
1887 :
1888 : CALL add_reference(key=Graml2024, &
1889 : authors=s2a("M. Graml", "K. Zollner", &
1890 : "D. Hernangómez-Pérez", "P. E. Faria Junior", "J. Wilhelm"), &
1891 : title="Low-scaling GW algorithm applied to twisted transition-metal dichalcogenide heterobilayers", &
1892 : source="J. Chem. Theory Comput.", volume="20", pages="2202-2208", &
1893 1476 : year=2024, doi="10.1021/acs.jctc.3c01230")
1894 :
1895 : CALL add_reference(key=Wang2018, &
1896 : authors=s2a("H. Wang", "L. Zhang", "J. Han", "W. E"), &
1897 : title="DeePMD-kit: A Deep Learning Package for Many-body Potential Energy "// &
1898 : "Representation and Molecular Dynamics", &
1899 : source="Comput. Phys. Commun.", volume="228", pages=" 178-184", &
1900 1476 : year=2018, doi="10.1016/j.cpc.2018.03.016")
1901 :
1902 : CALL add_reference(key=Zeng2023, &
1903 : authors=s2a("J. Zeng", "D. Zhang", "D. Lu", "P. Mo", "Z. Li", &
1904 : "Y. Chen", "M. Rynik", "L. Huang", "Z. Li", "S. Shi", &
1905 : "Y. Wang", "H. Ye", "P. Tuo", "J. Yang", "Y. Ding", &
1906 : "Y. Li", "D. Tisi", "Q. Zeng", "H. Bao", "Y. Xia", &
1907 : "J. Huang", "K. Muraoka", "Y. Wang", "J. Chang", "F. Yuan", &
1908 : "S. L. Bore", "C. Cai", "Y. Lin", "B. Wang", "J. Xu", &
1909 : "J. Zhu", "C. Luo", "Y. Zhang", "R. E. A. Goodall", &
1910 : "W. Liang", "A. K. Singh", "S. Yao", "J. Zhang", &
1911 : "R. Wentzcovitch", "J. Han", "J. Liu", "W. Jia", "D. M. York", &
1912 : "W. E", "R. Car", "L. Zhang", "H. Wang"), &
1913 : title="DeePMD-kit v2: A software package for deep potential models", &
1914 : source="J. Chem. Phys.", volume="159", pages="054801", &
1915 1476 : year=2023, doi="10.1063/5.0155600")
1916 :
1917 : CALL add_reference(key=Solca2024, &
1918 : authors=s2a("R. Solcà", "M. Simberg", "R. Meli", &
1919 : "A. Invernizzi", "A. Reverdell", "J. Biddiscombe"), &
1920 : title="DLA-Future: A Task-Based Linear Algebra Library "// &
1921 : "Which Provides a GPU-Enabled Distributed Eigensolver", &
1922 : source="Asynchronous Many-Task Systems and Applications (WAMTA2024)", &
1923 1476 : year=2024, doi="10.1007/978-3-031-61763-8_13")
1924 :
1925 : CALL add_reference(key=Caldeweyher2017, &
1926 : authors=s2a("E. Caldeweyher", "C. Bannwarth", "S. Grimme"), &
1927 : title="Extension of the D3 dispersion coefficient model", &
1928 : source="J. Chem. Phys.", volume="147", pages="034112", &
1929 1476 : year=2017, doi="10.1063/1.4993215")
1930 :
1931 : CALL add_reference(key=Caldeweyher2019, &
1932 : authors=s2a("E. Caldeweyher", "S. Ehlert", "A. Hansen", "H. Neugebauer", &
1933 : "S. Spicher", "C. Bannwarth", "S. Grimme"), &
1934 : title="A generally applicable atomic-charge dependent London dispersion correction", &
1935 : source="J. Chem. Phys.", volume="150", pages="154122", &
1936 1476 : year=2019, doi="10.1063/1.5090222")
1937 :
1938 : CALL add_reference(key=Caldeweyher2020, &
1939 : authors=s2a("E. Caldeweyher", "J. M. Mewes", "S. Ehlert", "S. Grimme"), &
1940 : title="Extension and evaluation of the D4 London-dispersion model for periodic systems", &
1941 : source="Phys. Chem. Chem. Phys.", volume="22", pages="8499-8512", &
1942 1476 : year=2020, doi="10.1039/d0cp00502a")
1943 :
1944 : CALL add_reference(key=Wittmann2024, &
1945 : authors=s2a("L. Wittmann", "I. Gordiy", "M. Friede", &
1946 : "B. Helmich-Paris", "S. Grimme", "A. Hansen", "M. Bursch"), &
1947 : title="Extension of the D3 and D4 London dispersion corrections to the full actinides series", &
1948 : source="Phys. Chem. Chem. Phys.", volume="26", pages="21379-21394", &
1949 1476 : year=2024, doi="10.1039/d4cp01514b")
1950 :
1951 : CALL add_reference(key=Freeman1977, &
1952 : authors=s2a("D. L. Freeman"), &
1953 : title="Coupled-cluster expansion applied to the electron gas: Inclusion of ring and exchange effects", &
1954 : source="Phys. Rev. B", volume="15", pages="5512", &
1955 1476 : year=1977, doi="10.1103/PhysRevB.15.5512")
1956 :
1957 : CALL add_reference(key=Gruneis2009, &
1958 : authors=s2a("A. Grueneis", "M. Marsman", "J. Harl", &
1959 : "L. Schimka", "G. Kresse"), &
1960 : title="Making the random phase approximation to electronic correlation accurate", &
1961 : source="J. Chem. Phys.", volume="131", pages="154115", &
1962 1476 : year=2009, doi="10.1063/1.3250347")
1963 :
1964 : CALL add_reference(key=Blaha2010, &
1965 : authors=s2a("P. Blaha", "H. Hofstaetter", "O. Koch", &
1966 : "R. Laskowski", "K. Schwarz"), &
1967 : title="Iterative diagonalization in augmented plane wave based methods "// &
1968 : "in electronic structure calculations", &
1969 : source="J. Comput. Phys.", volume="229", pages="453-460", &
1970 1476 : year=2010, doi="10.1016/j.jcp.2009.09.036")
1971 :
1972 : CALL add_reference(key=KresseFurthmueller1996, &
1973 : authors=s2a("G. Kresse", "J. Furthmueller"), &
1974 : title="Efficiency of ab-initio total energy calculations for metals and "// &
1975 : "semiconductors using a plane-wave basis set", &
1976 : source="Comput. Mater. Sci.", volume="6", pages="15-50", &
1977 1476 : year=1996, doi="10.1016/0927-0256(96)00008-0")
1978 :
1979 : CALL add_reference(key=Stein2022, &
1980 : authors=s2a("F. Stein", "J. Hutter"), &
1981 : title="Double-hybrid density functionals for the condensed phase: "// &
1982 : "Gradients, stress tensor, and auxiliary-density matrix method acceleration", &
1983 : source="J. Chem. Phys.", volume="156", pages="024120", &
1984 1476 : year=2022, doi="10.1063/5.0082327")
1985 :
1986 : CALL add_reference(key=Stein2024, &
1987 : authors=s2a("F. Stein", "J. Hutter"), &
1988 : title="Massively parallel implementation of gradients within the random phase approximation: "// &
1989 : "Application to the polymorphs of benzene", &
1990 : source="J. Chem. Phys.", volume="160", pages="024120", &
1991 1476 : year=2024, doi="10.1063/5.0180704")
1992 :
1993 : CALL add_reference(key=Blase2018, &
1994 : authors=s2a("X. Blase", "I. Duchemin", "D. Jacquemin"), &
1995 : title="The Bethe-Salpeter equation in chemistry: relations with TD-DFT, applications and challenges", &
1996 : source="Chem. Soc. Rev.", volume="47", pages="1022-1043", &
1997 1476 : year=2018, doi="10.1039/c7cs00049a")
1998 :
1999 : CALL add_reference(key=Duchemin2019, &
2000 : authors=s2a("I. Duchemin", "X. Blase"), &
2001 : title="Separable resolution-of-the-identity with all-electron "// &
2002 : "Gaussian bases: Application to cubic-scaling RPA", &
2003 : source="J. Chem. Phys.", volume="150", pages="174120", &
2004 1476 : year=2019, doi="10.1063/1.5090605")
2005 :
2006 : CALL add_reference(key=Blase2020, &
2007 : authors=s2a("X. Blase", "I. Duchemin", "D. Jacquemin", "P. Loos"), &
2008 : title="The Bethe–Salpeter Equation Formalism: From Physics to Chemistry", &
2009 : source="J. Phys. Chem. Lett", volume="11", pages="7371-7382", &
2010 1476 : year=2020, doi="10.1021/acs.jpclett.0c01875")
2011 :
2012 : CALL add_reference(key=Duchemin2021, &
2013 : authors=s2a("I. Duchemin", "X. Blase"), &
2014 : title="Cubic-Scaling All-Electron GW Calculations with a "// &
2015 : "Separable Density-Fitting Space–Time Approach", &
2016 : source="J. Chem. Theory Comput.", volume="17", pages="2383–2393", &
2017 1476 : year=2021, doi="10.1021/acs.jctc.1c00101")
2018 :
2019 : CALL add_reference(key=Bruneval2015, &
2020 : authors=s2a("F. Bruneval", "S. M. Hamed", "J. B. Neaton"), &
2021 : title="A systematic benchmark of the ab initio Bethe-Salpeter equation approach for "// &
2022 : "low-lying optical excitations of small organic molecules", &
2023 : source="J. Chem. Phys.", volume="142", pages="244101", &
2024 1476 : year=2015, doi="10.1063/1.4922489")
2025 :
2026 : CALL add_reference(key=Golze2019, &
2027 : authors=s2a("D. Golze", "M. Dvorak", "P. Rinke"), &
2028 : title="The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy", &
2029 : source="Front. Chem.", volume="7", pages="377", &
2030 1476 : year=2019, doi="10.3389/fchem.2019.00377")
2031 :
2032 : CALL add_reference(key=Gui2018, &
2033 : authors=s2a("X. Gui", "C. Holzer", "W. Klopper"), &
2034 : title="Accuracy Assessment of GW Starting Points for Calculating "// &
2035 : "Molecular Excitation Energies Using the Bethe-Salpeter Formalism", &
2036 : source="J. Chem. Theory Comput.", volume="14", pages="2127-2136", &
2037 1476 : year=2018, doi="10.1021/acs.jctc.8b00014")
2038 :
2039 : CALL add_reference(key=Jacquemin2017, &
2040 : authors=s2a("D. Jacquemin", "I. Duchemin", "X. Blase"), &
2041 : title="Is the Bethe-Salpeter Formalism Accurate for Excitation Energies? "// &
2042 : "Comparisons with TD-DFT, CASPT2, and EOM-CCSD", &
2043 : source="J. Phys. Chem. Lett.", volume="8", pages="1524-1529", &
2044 1476 : year=2017, doi="10.1021/acs.jpclett.7b00381")
2045 :
2046 : CALL add_reference(key=Liu2020, &
2047 : authors=s2a("C. Liu", "J. Kloppenburg", "Y. Yao", "X. Ren", "H. Appel", &
2048 : "Y. Kanai", "V. Blum"), &
2049 : title="All-electron ab initio Bethe-Salpeter equation approach to "// &
2050 : "neutral excitations in molecules with numeric atom-centered orbitals", &
2051 : source="J. Chem. Phys.", volume="152", pages="044105", &
2052 1476 : year=2020, doi="10.1063/1.5123290")
2053 :
2054 : CALL add_reference(key=Sander2015, &
2055 : authors=s2a("T. Sander", "E. Maggio", "G. Kresse"), &
2056 : title="Beyond the Tamm-Dancoff approximation for extended systems using exact diagonalization", &
2057 : source="Phys. Rev. B", volume="92", pages="045209", &
2058 1476 : year=2015, doi="10.1103/PhysRevB.92.045209")
2059 :
2060 : CALL add_reference(key=Schreiber2008, &
2061 : authors=s2a("M. Schreiber", "M. R. Silva-Junior", "S. P. A. Sauer", "W. Thiel"), &
2062 : title="Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3", &
2063 : source="J. Chem. Phys.", volume="128", pages="134110", &
2064 1476 : year=2008, doi="10.1063/1.2889385")
2065 :
2066 : CALL add_reference(key=vanSetten2015, &
2067 : authors=s2a("M. J. van Setten", "F. Caruso", "S. Sharifzadeh", "X. Ren", "M. Scheffler", &
2068 : "F. Liu", "J. Lischner", "L. Lin", "J. R. Deslippe", "S. G. Louie", "C. Yang", &
2069 : "F. Weigend", "J. B. Neaton", "F. Evers", "P. Rinke"), &
2070 : title="GW100: Benchmarking G0W0 for Molecular Systems", &
2071 : source="J. Chem. Theory Comput.", volume="11", pages="5665-5687", &
2072 1476 : year=2015, doi="10.1021/acs.jctc.5b00453")
2073 :
2074 : CALL add_reference(key=Setyawan2010, &
2075 : authors=s2a("W. Setyawan", "S. Curtarolo"), &
2076 : title="High-throughput electronic band structure calculations: Challenges and tools", &
2077 : source="Comput. Mater. Sci.", volume="49", pages="299-312", &
2078 1476 : year=2010, doi="10.1016/j.commatsci.2010.05.010")
2079 :
2080 : CALL add_reference(key=Ahart2024, &
2081 : authors=s2a("C. Ahart", "S. Chulkov", "C. Cucinotta"), &
2082 : title="Enabling Ab Initio Molecular Dynamics under Bias: The CP2K+SMEAGOL Interface "// &
2083 : "for Integrating Density Functional Theory and Non-Equilibrium Green Functions", &
2084 : source="J. Chem. Theory Comput.", volume="20", pages="6772-6780", &
2085 1476 : year=2024, doi="10.1021/acs.jctc.4c00371")
2086 :
2087 : CALL add_reference(key=Knysh2024, &
2088 : authors=s2a("I. Knysh", "F. Lipparini", "A. Blondel", "I. Duchemin", "X. Blase", &
2089 : "P.-F. Loos", "D. Jacquemin"), &
2090 : title="Reference CC3 Excitation Energies for Organic Chromophores: "// &
2091 : "Benchmarking TD-DFT, BSE/GW, and Wave Function Methods", &
2092 : source="J. Chem. Theory Comput.", volume="20", pages="8152-8174", &
2093 1476 : year=2024, doi="10.1021/acs.jctc.4c00906")
2094 :
2095 : CALL add_reference(key=Schambeck2024, &
2096 : authors=s2a("M. Schambeck", "D. Golze", "J. Wilhelm"), &
2097 : title="Solving multipole challenges in the GW 100 benchmark enables precise low-scaling GW calculations", &
2098 : source="Phys. Rev. B", volume="110", pages="125146", &
2099 1476 : year=2024, doi="10.1103/PhysRevB.110.125146")
2100 :
2101 : CALL add_reference(key=Pracht2019, &
2102 : authors=s2a("P. Pracht", "E. Caldeweyher", "S. Ehlert", "S. Grimme"), &
2103 : title="A Robust Non-Self-Consistent Tight-Binding Quantum Chemistry Method for large Molecules", &
2104 : source="ChemRxiv", volume="", pages="", &
2105 1476 : year=2019, doi="10.26434/chemrxiv.8326202.v1")
2106 :
2107 : CALL add_reference(key=Mewes2018, &
2108 : authors=s2a("S. Mewes", "F. Plasser", "A. Krylov", "A. Dreuw"), &
2109 : title="Benchmarking Excited-State Calculations Using Exciton Properties", &
2110 : source="J. Chem. Theory Comput.", volume="14", pages="710-725", &
2111 1476 : year=2018, doi="10.1021/acs.jctc.7b01145 ")
2112 :
2113 : CALL add_reference(key=Hehn2022, &
2114 : authors=s2a("A. Hehn", "B. Sertcan", "F. Belleflamme", "S.K. Chulkov", "M. B. Watkins", "J. Hutter"), &
2115 : title="Excited-State Properties for Extended Systems: Efficient Hybrid Density Functional Methods", &
2116 : source="J. Chem. Theory Comput.", volume="18", pages="4186-4202", &
2117 1476 : year=2022, doi="10.1021/acs.jctc.2c00144")
2118 :
2119 : CALL add_reference(key=Hehn2024, &
2120 : authors=s2a("A. Hehn", "B. Sertcan", "F. Belleflamme", "S.K. Chulkov", "M. B. Watkins", "J. Hutter"), &
2121 : title="Correction to 'Excited-State Properties for Extended Systems: Efficient Hybrid Density Functional Methods'", &
2122 : source="J. Chem. Theory Comput.", volume="20", pages="4949-4949", &
2123 1476 : year=2024, doi="10.1021/acs.jctc.4c00604")
2124 :
2125 : CALL add_reference(key=Sertcan2024, &
2126 : authors=s2a("B. Sertcan-Gokmen", "J. Hutter", "A. Hehn"), &
2127 : title="Excited-State Forces with the Gaussian and Augmented Plane Wave Method "// &
2128 : "for the Tamm–Dancoff Approximation of Time-Dependent Density Functional Theory", &
2129 : source="J. Chem. Theory Comput.", volume="20", pages="8494-8504", &
2130 1476 : year=2024, doi="10.1021/acs.jctc.4c00614")
2131 :
2132 : CALL add_reference(key=Drautz2019, &
2133 : authors=s2a("R. Drautz"), &
2134 : title="Atomic cluster expansion for accurate and transferable interatomic potentials", &
2135 : source="Phys. Rev. B", volume="99", pages="014104", &
2136 1476 : year=2019, doi="10.1103/PhysRevB.99.014104")
2137 :
2138 : CALL add_reference(key=Lysogorskiy2021, &
2139 : authors=s2a("Y. Lysogorskiy", "C. van der Ooord", "A. Bochkarev", "S. Menon", &
2140 : "M. Rinaldi", "T. Hammerschmidt", "M. Mrovec", "A. Thompson", "G. Csanyi", &
2141 : "C. Ortner", "R. Drautz"), &
2142 : title="Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon", &
2143 : source="npj Comput. Mater.", volume="7", pages="97", &
2144 1476 : year=2021, doi="10.1038/s41524-021-00559-9")
2145 :
2146 : CALL add_reference(key=Bochkarev2024, &
2147 : authors=s2a("A. Bochkarev", "Y. Lysogorskiy", "R. Drautz"), &
2148 : title="Graph Atomic Cluster Expansion for semilocal interactions beyond equivariant message passing", &
2149 : source="Phys. Rev. X", volume="14", pages="021036", &
2150 1476 : year=2024, doi="10.1103/PhysRevX.14.021036")
2151 :
2152 : CALL add_reference(key=VazdaCruz2021, &
2153 : authors=s2a("V. Vaz da Cruz", "S. Eckert", "A. Fohlisch"), &
2154 : title="TD-DFT simulations of K-edge resonant inelastic X-ray scattering within "// &
2155 : "the restricted subspace approximation", &
2156 : source="Phys. Chem. Chem. Phys.", volume="23", pages="1835-1848", &
2157 1476 : year=2021, doi="10.1039/d0cp04726k")
2158 :
2159 : CALL add_reference(key=Shiga2022, &
2160 : authors=s2a("M. Shiga"), &
2161 : title="Path integral Brownian chain molecular dynamics: A simple approximation "// &
2162 : "of quantum vibrational dynamics", &
2163 : source="J. Comput. Chem.", volume="43", pages="1864-1879", &
2164 1476 : year=2022, doi="10.1002/jcc.26989")
2165 :
2166 : CALL add_reference(key=Chen2025, &
2167 : authors=s2a("Z. Chen", "Y. Yang"), &
2168 : title="Periodic Constrained Nuclear-Electronic Orbital Density Functional Theory for "// &
2169 : "Nuclear Quantum Effects: Method Development and Application to Hydrogen Adsorption on Pt(111)", &
2170 : source="J. Chem. Theory Comput.", volume="21", pages="7865-7877", &
2171 1476 : year=2025, doi="10.1021/acs.jctc.5c00837")
2172 :
2173 : CALL add_reference(key=Hernandez2025, &
2174 : authors=s2a("L. I. Hernandez-Segura", "S. Luber"), &
2175 : title="Spin-Flip TDDFT within the Sternheimer Formulation:"// &
2176 : " A Gaussian and Plane Wave Implementation", &
2177 : source="J. Phys. Chem. A", volume="129", pages="9798-9809", &
2178 1476 : year=2025, doi="10.1021/acs.jpca.5c05234")
2179 :
2180 : CALL add_reference(key=Marek2025, &
2181 : authors=s2a("Š. Marek", "J. Wilhelm"), &
2182 : title="Linear and Nonlinear Optical Properties of Molecules from "// &
2183 : "Real-Time Propagation Based on the Bethe–Salpeter Equation", &
2184 : source="J. Chem. Theory Comput.", volume="21", pages="9814-9822", &
2185 1476 : year=2025, doi="10.1021/acs.jctc.5c01246")
2186 :
2187 : CALL add_reference(key=Hedin1965, &
2188 : authors=s2a("L. Hedin"), &
2189 : title="New method for calculating the one-particle Green's function with application "// &
2190 : "to the electron-gas problem", &
2191 : source="Phys. Rev.", volume="139", pages="A796-A823", &
2192 1476 : year=1965, doi="10.1103/PhysRev.139.A796")
2193 :
2194 : CALL add_reference(key=Hybertsen1986, &
2195 : authors=s2a("M. S. Hybertsen", "S. G. Louie"), &
2196 : title="Electron correlation in semiconductors and insulators: Band gaps and "// &
2197 : "quasiparticle energies", &
2198 : source="Phys. Rev. B", volume="34", pages="5390-5413", &
2199 1476 : year=1986, doi="10.1103/PhysRevB.34.5390")
2200 :
2201 : CALL add_reference(key=Tyagi2024, &
2202 : authors=s2a("R. Tyagi", "V. K. Voora"), &
2203 : title="Single-Pole Polarization Models: Rapid Evaluation of Electron Affinities of "// &
2204 : "Solvated-Electron and Superatomic Molecular Anionic States", &
2205 : source="J. Phys. Chem. Lett.", volume="15", pages="1218-1226", &
2206 1476 : year=2024, doi="10.1021/acs.jpclett.3c03392")
2207 :
2208 : CALL add_reference(key=Tyagi2026, &
2209 : authors=s2a("R. Tyagi", "J. Wilhelm", "V. Voora"), &
2210 : title="Electron affinity of liquid water", &
2211 : source="In preparation", &
2212 1476 : year=2026)
2213 :
2214 : CALL add_reference(key=Pasquier2025, &
2215 : authors=s2a("R. Pasquier", "M. Camarasa-Gómez", &
2216 : "A. Hehn", "D. Hernangómez-Pérez", "J. Wilhelm"), &
2217 : title="Efficient GW band structure calculations using Gaussian basis functions and application "// &
2218 : "to atomically thin transition-metal dichalcogenides", &
2219 : source="Phys. Rev. B", volume="112", pages="205130", &
2220 1476 : year=2025, doi="10.1103/v4zv-1pf9")
2221 :
2222 : CALL add_reference(key=Graml2026, &
2223 : authors=s2a("M. Graml", "J. Wilhelm"), &
2224 : title="Optical excitations in nanographenes from the Bethe-Salpeter equation "// &
2225 : "and time-dependent density functional theory: Absorption spectra and spatial descriptors", &
2226 : source="Phys. Rev. B", volume="113", pages="205152", &
2227 1476 : year=2026, doi="10.1103/38k2-d55h")
2228 :
2229 : CALL add_reference(key=Hanasaki2025, &
2230 : authors=s2a("K. Hanasaki", "T. Futaii de Jong", "K. Komarov", "R. Kumar", "M. Malis", &
2231 : "J. Mattiat", "L. I. Hernandez-Segura", "L. Schreder", "A. Sinyavskiy", "S. Luber"), &
2232 : title="Exploring Excited-State Electronic Structure, Spectroscopy, "// &
2233 : "and Nonadiabatic Dynamics with CP2K’s Multifaceted Approach", &
2234 : source="J. Phys. Chem. A", volume="129", pages="7313-7344", &
2235 1476 : year=2025, doi="10.1021/acs.jpca.5c02969")
2236 :
2237 : CALL add_reference(key=Mermin1965, &
2238 : authors=s2a("N. D. Mermin"), &
2239 : title="Thermal Properties of the Inhomogeneous Electron Gas", &
2240 : source="Phys. Rev.", volume="137", pages="A1441-A1443", &
2241 1476 : year=1965, doi="10.1103/PhysRev.137.A1441")
2242 :
2243 : CALL add_reference(key=Broyden1965, &
2244 : authors=s2a("C. G. Broyden"), &
2245 : title="A class of methods for solving nonlinear simultaneous equations", &
2246 : source="Math. Comput.", volume="19", pages="577-593", &
2247 1476 : year=1965, doi="10.1090/S0025-5718-1965-0198670-6")
2248 :
2249 : CALL add_reference(key=Cances2000, &
2250 : authors=s2a("E. Cancès", "C. Le Bris"), &
2251 : title="Can we outperform the DIIS approach for electronic structure calculations?", &
2252 : source="Int. J. Quantum Chem.", volume="79", pages="82-90", &
2253 1476 : year=2000, doi="10.1002/1097-461X(2000)79:2<82::AID-QUA3>3.0.CO;2-I")
2254 :
2255 : CALL add_reference(key=Herbst2022, &
2256 : authors=s2a("M. F. Herbst", "A. Levitt"), &
2257 : title="A robust and efficient line search for self-consistent field iterations", &
2258 : source="J. Comput. Phys.", volume="459", pages="111127", &
2259 1476 : year=2022, doi="10.1016/j.jcp.2022.111127")
2260 :
2261 : CALL add_reference(key=Kerker1981, &
2262 : authors=s2a("G. P. Kerker"), &
2263 : title="Efficient iteration scheme for self-consistent pseudopotential calculations", &
2264 : source="Phys. Rev. B", volume="23", pages="3082-3084", &
2265 1476 : year=1981, doi="10.1103/PhysRevB.23.3082")
2266 :
2267 : CALL add_reference(key=Johnson1988, &
2268 : authors=s2a("D. D. Johnson"), &
2269 : title="Modified Broyden's method for accelerating convergence in self-consistent calculations", &
2270 : source="Phys. Rev. B", volume="38", pages="12807-12813", &
2271 1476 : year=1988, doi="10.1103/PhysRevB.38.12807")
2272 :
2273 : CALL add_reference(key=FuHo1983, &
2274 : authors=s2a("C.-L. Fu", "K.-M. Ho"), &
2275 : title="First-principles calculation of the equilibrium ground-state "// &
2276 : "properties of transition metals: Applications to Nb and Mo", &
2277 : source="Phys. Rev. B", volume="28", pages="5480-5486", &
2278 1476 : year=1983, doi="10.1103/PhysRevB.28.5480")
2279 :
2280 : CALL add_reference(key=MethfesselPaxton1989, &
2281 : authors=s2a("M. Methfessel", "A. T. Paxton"), &
2282 : title="High-precision sampling for Brillouin-zone integration in metals", &
2283 : source="Phys. Rev. B", volume="40", pages="3616-3621", &
2284 1476 : year=1989, doi="10.1103/PhysRevB.40.3616")
2285 :
2286 : CALL add_reference(key=Marzari1999, &
2287 : authors=s2a("N. Marzari", "D. Vanderbilt", "A. De Vita", "M. C. Payne"), &
2288 : title="Thermal Contraction and Disordering of the Al(110) Surface", &
2289 : source="Phys. Rev. Lett.", volume="82", pages="3296-3299", &
2290 1476 : year=1999, doi="10.1103/PhysRevLett.82.3296")
2291 :
2292 : CALL add_reference(key=dosSantos2023, &
2293 : authors=s2a("F. J. dos Santos", "N. Marzari"), &
2294 : title="Fermi energy determination for advanced smearing techniques", &
2295 : source="Phys. Rev. B", volume="107", pages="195122", &
2296 1476 : year=2023, doi="10.1103/PhysRevB.107.195122")
2297 :
2298 : CALL add_reference(key=Schreder2021, &
2299 : authors=s2a("L. Schreder", "S. Luber"), &
2300 : title="Local approaches for electric dipole moments in periodic "// &
2301 : "systems and their application to real-time time-dependent density "// &
2302 : "functional theory", &
2303 : source="J. Chem. Phys.", volume="155", pages="134116", &
2304 1476 : year=2021, doi="10.1063/5.0058793")
2305 :
2306 : CALL add_reference(key=Schreder2024_1, &
2307 : authors=s2a("L. Schreder", "S. Luber"), &
2308 : title="Chiral Spectroscopy of Bulk Systems with Propagated Localized "// &
2309 : "Orbitals", &
2310 : source="J. Chem. Theory Comput.", volume="20", pages="3894", &
2311 1476 : year=2024, doi="10.1021/acs.jctc.4c00235")
2312 :
2313 : CALL add_reference(key=Schreder2024_2, &
2314 : authors=s2a("L. Schreder", "S. Luber"), &
2315 : title="Propagated (fragment) Pipek–Mezey Wannier functions in "// &
2316 : "real-time time-dependent density functional theory", &
2317 : source="J. Chem. Phys.", volume="160", pages="214117", &
2318 1476 : year=2024, doi="10.1063/5.0203442")
2319 :
2320 : CALL add_reference(key=Lindh1995, &
2321 : authors=s2a("R. Lindh", "A. Bernhardsson", "G. Karlström", "P.-Å. Malmqvist"), &
2322 : title="On the use of a Hessian model function in molecular geometry optimizations", &
2323 : source="Chem. Phys. Lett.", volume="241", pages="423-428", &
2324 1476 : year=1995, doi="10.1016/0009-2614(95)00646-L")
2325 :
2326 : CALL add_reference(key=Chai2024a, &
2327 : authors=s2a("Z. Chai", "S. Luber"), &
2328 : title="Grand Canonical Ensemble Approaches in CP2K for Modeling Electrochemistry at Constant "// &
2329 : "Electrode Potentials", &
2330 : source="J. Chem. Theory Comput.", volume="20", pages="8214-8228", &
2331 1476 : year=2024, doi="10.1021/acs.jctc.4c00671")
2332 :
2333 : CALL add_reference(key=Rullan2026, &
2334 : authors=s2a("R. Rullan", "C. Demangeat", "A. D'Aléo", "A-J. Attias", "S. N. Steinmann", "T. Le Bahers"), &
2335 : title=" Revisiting the mechanism of long-lived luminescence in host/guest organic crystals ", &
2336 : source="J. Mater. Chem. C", volume="", pages="", &
2337 1476 : year=2026, doi="10.1039/D6TC00367B")
2338 :
2339 : CALL add_reference(key=Sundararaman2017, &
2340 : authors=s2a("R. Sundararaman", "W. A. Goddard III", "T. A. Arias"), &
2341 : title="Grand canonical electronic density-functional theory: "// &
2342 : "Algorithms and applications to electrochemistry", &
2343 : source="J. Chem. Phys.", volume="146", pages="114104", &
2344 1476 : year=2017, doi="10.1063/1.4978411")
2345 :
2346 : CALL add_reference(key=Andreussi2019, &
2347 : authors=s2a("O. Andreussi", "N. G. Hormann", "F. Nattino", "G. Fisicaro", "S. Goedecker", "N. Marzari"), &
2348 : title="Solvent-aware interfaces in continuum solvation", &
2349 : source="J. Chem. Theory Comput.", volume="15", pages="1996-2009", &
2350 1476 : year=2019, doi="10.1021/acs.jctc.8b01174")
2351 :
2352 : CALL add_reference(key=Chai2025a, &
2353 : authors=s2a("Z. Chai", "S. Luber"), &
2354 : title="Functional analytic derivation and CP2K implementation of the SCCS model based "// &
2355 : "on the solvent-aware interface", &
2356 : source="Comput. Phys. Commun.", volume="311", pages="109563", &
2357 1476 : year=2025, doi="10.1016/j.cpc.2025.109563")
2358 :
2359 : CALL add_reference(key=Chai2024b, &
2360 : authors=s2a("Z. Chai", "R. Si", "M. Chen", "G. Teobaldi", "D. O'Regan", "L. Liu"), &
2361 : title="Minimum Tracking Linear Response Hubbard and Hund Corrected Density Functional Theory in CP2K", &
2362 : source="J. Chem. Theory Comput.", volume="20", pages="8984-9002", &
2363 1476 : year=2024, doi="10.1021/acs.jctc.4c00964")
2364 :
2365 : CALL add_reference(key=Moynihan2017, &
2366 : authors=s2a("G. Moynihan", "G. Teobaldi", "D. D. O'Regan"), &
2367 : title="A self-consistent ground-state formulation of the "// &
2368 : "first-principles Hubbard U parameter validated on "// &
2369 : "one-electron self-interaction error", &
2370 : source="arXiv", pages="1704.08076", &
2371 1476 : year=2017, doi="10.48550/arXiv.1704.08076")
2372 :
2373 : CALL add_reference(key=Cococcioni2005, &
2374 : authors=s2a("M. Cococcioni", "S. de Gironcoli"), &
2375 : title="Linear response approach to the calculation of the "// &
2376 : "effective interaction parameters in the LDA+U method", &
2377 : source="Phys. Rev. B", volume="71", pages="035105", &
2378 1476 : year=2005, doi="10.1103/PhysRevB.71.035105")
2379 :
2380 : CALL add_reference(key=Zhang2025, &
2381 : authors=s2a("P. Zhang", "X. Xu"), &
2382 : title="Propensity of Water Self-Ions at Air(Oil)-Water Interfaces Revealed by "// &
2383 : "Deep Potential Molecular Dynamics with Enhanced Sampling", &
2384 : source="Langmuir", volume="41", pages="3675-3683", &
2385 1476 : year=2025, doi="10.1021/acs.langmuir.4c05004")
2386 :
2387 : CALL add_reference(key=Gresch2017, &
2388 : authors=s2a("D. Gresch", "G. Autes", "O. V. Yazyev", "M. Troyer", &
2389 : "D. Vanderbilt", "B. A. Bernevig", "A. A. Soluyanov"), &
2390 : title="Z2Pack: Numerical implementation of hybrid Wannier centers "// &
2391 : "for identifying topological materials", &
2392 : source="Phys. Rev. B", volume="95", pages="075146", &
2393 1476 : year=2017, doi="10.1103/PhysRevB.95.075146")
2394 :
2395 : CALL add_reference(key=Soluyanov2011, &
2396 : authors=s2a("A. A. Soluyanov", "D. Vanderbilt"), &
2397 : title="Computing topological invariants without inversion symmetry", &
2398 : source="Phys. Rev. B", volume="83", pages="235401", &
2399 1476 : year=2011, doi="10.1103/PhysRevB.83.235401")
2400 :
2401 : CALL add_reference(key=Dixon2023, &
2402 : authors=s2a("K. Y. Dixon", "T. A. Loring", "A. Cerjan"), &
2403 : title="Classifying topology in photonic heterostructures with gapless environments", &
2404 : source="Phys. Rev. Lett.", volume="131", pages="213801", &
2405 1476 : year=2023, doi="10.1103/PhysRevLett.131.213801")
2406 :
2407 : CALL add_reference(key=Wong2026, &
2408 : authors=s2a("S. Wong", "I. Yamazaki", "C. Siefert", "I. Duff", "T. A. Loring", "A. Cerjan"), &
2409 : title="Efficient local classification of parity-based material topology", &
2410 : source="Phys. Rev. B", volume="114", pages="084201", &
2411 1476 : year=2026, doi="10.1103/6hj9-tgct")
2412 :
2413 : CALL add_reference(key=Loring2015, &
2414 : authors=s2a("T. A. Loring"), &
2415 : title="K-theory and pseudospectra for topological insulators", &
2416 : source="Ann. Phys.", volume="356", pages="383-416", &
2417 1476 : year=2015, doi="10.1016/j.aop.2015.02.031")
2418 :
2419 : CALL add_reference(key=Doll2025, &
2420 : authors=s2a("N. Doll", "T. A. Loring", "H. Schulz-Baldes"), &
2421 : title="Topological indices for periodic gapped Hamiltonians and fuzzy tori", &
2422 : source="Math. Phys. Anal. Geom.", volume="28", pages="13", &
2423 1476 : year=2025, doi="10.1007/s11040-025-09508-0")
2424 :
2425 : CALL add_reference(key=EsteveParedes2023, &
2426 : authors=s2a("J. J. Esteve-Paredes", "J. J. Palacios"), &
2427 : title="A comprehensive study of the velocity, momentum and position matrix elements "// &
2428 : "for Bloch states using a local orbital basis", &
2429 : source="SciPost Phys. Core", volume="6", pages="002", &
2430 1476 : year=2023, doi="10.21468/SciPostPhysCore.6.1.002")
2431 :
2432 : CALL add_reference(key=Cerjan2023, &
2433 : authors=s2a("A. Cerjan", "T. A. Loring", "F. Vides"), &
2434 : title="Quadratic pseudospectrum for identifying localized states", &
2435 : source="J. Math. Phys.", volume="64", pages="023501", &
2436 1476 : year=2023, doi="10.1063/5.0098336")
2437 :
2438 : CALL add_reference(key=Bairnsfather2026, &
2439 : authors=s2a("C. A. Bairnsfather", "R. M. Kaufmann", "T. A. Loring", "A. Cerjan"), &
2440 : title="Band Unfolding via the Quadratic Pseudospectrum", &
2441 1476 : source="arXiv", pages="2605.05423", year=2026, doi="10.48550/arXiv.2605.05423")
2442 :
2443 : CALL add_reference(key=Davidson1975, &
2444 : authors=s2a("E. R. Davidson"), &
2445 : title="The iterative calculation of a few of the lowest eigenvalues and corresponding "// &
2446 : "eigenvectors of large real-symmetric matrices", &
2447 : source="J. Comput. Phys.", volume="17", pages="87-94", &
2448 1476 : year=1975, doi="10.1016/0021-9991(75)90065-0")
2449 :
2450 : CALL add_reference(key=Olsen1988, &
2451 : authors=s2a("J. Olsen", "H. J. Aa. Jensen", "P. Jørgensen"), &
2452 : title="Solution of the large matrix equations which occur in response theory", &
2453 : source="J. Comput. Phys.", volume="74", pages="265-282", &
2454 1476 : year=1988, doi="10.1016/0021-9991(88)90081-2")
2455 :
2456 : CALL add_reference(key=Stratmann1998, &
2457 : authors=s2a("R. E. Stratmann", "G. E. Scuseria", "M. J. Frisch"), &
2458 : title="An efficient implementation of time-dependent density-functional theory for the "// &
2459 : "calculation of excitation energies of large molecules", &
2460 : source="J. Chem. Phys.", volume="109", pages="8218-8224", &
2461 1476 : year=1998, doi="10.1063/1.477483")
2462 :
2463 : CALL add_reference(key=Vecharynski2017, &
2464 : authors=s2a("E. Vecharynski", "J. Brabec", "M. Shao", "N. Govind", "C. Yang"), &
2465 : title="Efficient block preconditioned eigensolvers for linear response time-dependent "// &
2466 : "density functional theory", &
2467 : source="Comput. Phys. Commun.", volume="221", pages="42-52", &
2468 1476 : year=2017, doi="10.1016/j.cpc.2017.07.017")
2469 :
2470 : CALL add_reference(key=Stathopoulos1998, &
2471 : authors=s2a("A. Stathopoulos", "Y. Saad", "K. Wu"), &
2472 : title="Dynamic thick restarting of the Davidson, and the implicitly restarted Arnoldi "// &
2473 : "methods", &
2474 : source="SIAM J. Sci. Comput.", volume="19", pages="227-245", &
2475 1476 : year=1998, doi="10.1137/S1064827596304162")
2476 :
2477 : CALL add_reference(key=Bai2012, &
2478 : authors=s2a("Z. Bai", "R.-C. Li"), &
2479 : title="Minimization principles for the linear response eigenvalue problem I: Theory", &
2480 : source="SIAM J. Matrix Anal. Appl.", volume="33", pages="1075-1100", &
2481 1476 : year=2012, doi="10.1137/110838960")
2482 :
2483 : CALL add_reference(key=Fukaya2014, &
2484 : authors=s2a("T. Fukaya", "Y. Nakatsukasa", "Y. Yanagisawa", "Y. Yamamoto"), &
2485 : title="CholeskyQR2: A simple and communication-avoiding algorithm for computing a "// &
2486 : "tall-skinny QR factorization on a large-scale parallel system", &
2487 : source="2014 5th Workshop on Latest Advances in Scalable Algorithms for Large-Scale "// &
2488 : "Systems (ScalA)", pages="31-38", &
2489 1476 : year=2014, doi="10.1109/ScalA.2014.11")
2490 :
2491 : CALL add_reference(key=Schreder2024_3, &
2492 : authors=s2a("L. Schreder", "S. Luber"), &
2493 : title="Implementation of frozen density embedding in CP2K and "// &
2494 : "OpenMolcas: CASSCF wavefunctions embedded in a Gaussian and plane "// &
2495 : "wave DFT environment", &
2496 : source="J. Chem. Phys.", volume="161", pages="144110", &
2497 1476 : year=2024, doi="10.1063/5.0222409")
2498 :
2499 : CALL add_reference(key=Cheng2015, &
2500 : authors=s2a("J. L. Cheng", "N. Vermeulen", "J. E. Sipe"), &
2501 : title="Third-order nonlinearity of graphene: Effects of phenomenological "// &
2502 : "relaxation and finite temperature", &
2503 : source="Phys. Rev. B", volume="91", pages="235320", &
2504 1476 : year=2015, doi="10.1103/PhysRevB.91.235320")
2505 :
2506 1476 : END SUBROUTINE add_all_references
2507 :
2508 : END MODULE bibliography
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