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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! **************************************************************************************************
21MODULE 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, grimme2006, &
54 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, fattebert2002, andreussi2012, &
68 khaliullin2007, khaliullin2008, merlot2014, lin2009, lin2013, lin2016ace, &
69 batzner2022, 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, &
91 stein2022, stein2024, pracht2019, &
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 hanasaki2025, tan2025, broyden1965, johnson1988, kerker1981, &
97 fuho1983, methfesselpaxton1989, marzari1999, dossantos2023, mermin1965, &
98 kuhneheskeprodan2020, schreder2021, schreder2024_1, schreder2024_2, &
99 shiga2022, lindh1995, chai2024a, rullan2026, sundararaman2017
100
101CONTAINS
102
103! **************************************************************************************************
104!> \brief adds references that can later be cited / printed using the key
105!> \par History
106!> 08.2007 created [Joost VandeVondele]
107!> \note
108!> - please add DOI whenever available, this will result in a clickable
109!> link in the input reference manual.
110!> - please provide for journal articles:
111!> - all author names, abbreviate the first names
112!> - the title of the article
113!> - the abbreviated journal name (please use the ISO4 standard)
114!> - volume
115!> - pages (in case there is starting and end page: please provide start page-end page;
116!> in case there is article number, e.g. J. Chem. Phys, Phys. Rev., then provide
117!> the article number)
118! **************************************************************************************************
119 SUBROUTINE add_all_references()
120 CALL add_reference(key=ceriotti2012, &
121 authors=s2a("M. Ceriotti", "D. Manolopoulos"), &
122 title="Efficient First-Principles Calculation "// &
123 "of the Quantum Kinetic Energy and Momentum Distribution of Nuclei", &
124 source="Phys. Rev. Lett.", volume="109", pages="100604", &
125 year=2012, doi="10.1103/PhysRevLett.109.100604")
126
127 CALL add_reference(key=ceriotti2010, &
128 authors=s2a("M. Ceriotti", "M. Parrinello", "T. Markland", "D. Manolopoulos"), &
129 title="Efficient stochastic thermostatting of path integral molecular dynamics", &
130 source="J. Chem. Phys.", volume="133", pages="124104", &
131 year=2010, doi="10.1063/1.3489925")
132
133 CALL add_reference(key=wellendorff2012, &
134 authors=s2a("J. Wellendorff", "K. Lundgaard", "A. Mogelhoj", "V. Petzold", &
135 "D. Landis", "J. Norskov", "T. Bligaard", "K. Jacobsen"), &
136 title="Density functionals for surface science: "// &
137 "Exchange-correlation model development with Bayesian error estimation", &
138 source="Phys. Rev. B", volume="85", pages="235149", &
139 year=2012, doi="10.1103/PhysRevB.85.235149")
140
141 CALL add_reference(key=brelaz1979, &
142 authors=s2a("D. Brelaz"), &
143 title="New methods to color the vertices of a graph", &
144 source="Commun. ACM", volume="22", pages="251-256", &
145 year=1979, doi="10.1145/359094.359101")
146
147 CALL add_reference(key=bengtsson1999, &
148 authors=s2a("L. Bengtsson"), &
149 title="Dipole correction for surface supercell calculations", &
150 source="Phys. Rev. B", volume="59", pages="12301-12304", &
151 year=1999, doi="10.1103/PhysRevB.59.12301")
152
153 CALL add_reference(key=foiles1986, &
154 authors=s2a("S. M. Foiles", "M. I. Baskes", "M. S. Daw"), &
155 title="Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys", &
156 source="Phys. Rev. B", volume="33", pages="7983-7991", &
157 year=1986, doi="10.1103/PhysRevB.33.7983")
158
159 CALL add_reference(key=batzner2022, &
160 authors=s2a("S. Batzner", "A. Musaelian", "L. Sun", "M. Geiger", "J. P. Mailoa", &
161 "M. Kornbluth", "N. Molinari", "T. E. Smidt", "B. Kozinsky"), &
162 title="E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials", &
163 source="Nat. Commun.", volume="13", pages="2453", &
164 year=2022, doi="10.1038/s41467-022-29939-5")
165
166 CALL add_reference(key=vandencic2006, &
167 authors=s2a("E. Vanden-Eijnden", "G. Ciccotti"), &
168 title="Second-order integrators for Langevin equations with holonomic constraints", &
169 source="Chem. Phys. Lett.", volume="429", pages="310-316", &
170 year=2006, doi="10.1016/j.cplett.2006.07.086")
171
172 CALL add_reference(key=hu2007, &
173 authors=s2a("H. Hu", "Z. Y. Lu", "M. Elstner", "J. Hermans", "W. T. Yang"), &
174 title="Simulating water with the self-consistent-charge "// &
175 "density functional tight binding method: From molecular clusters to the liquid state", &
176 source="J. Phys. Chem. A", volume="111", pages="5685-5691", &
177 year=2007, doi="10.1021/jp070308d")
178
179 CALL add_reference(key=zhao1994, &
180 authors=s2a("Q. S. Zhao", "R. C. Morrison", "R. G. Parr"), &
181 title="From electron densities to Kohn-Sham kinetic energies, "// &
182 "orbital energies, exchange-correlation potentials, and exchange-correlation energies", &
183 source="Phys. Rev. A", volume="50", pages="2138-2142", &
184 year=1994, doi="10.1103/PhysRevA.50.2138")
185
186 CALL add_reference(key=tozer1996, &
187 authors=s2a("D. J. Tozer", "V. E. Ingamells", "N. C. Handy"), &
188 title="Exchange-correlation potentials", &
189 source="J. Chem. Phys.", volume="105", pages="9200-9213", &
190 year=1996, doi="10.1063/1.472753")
191
192 CALL add_reference(key=blochl1995, &
193 authors=s2a(ö"P. E. Blchl"), &
194 title=‐‐"Electrostatic decoupling of periodic images of planewaveexpanded"// &
195 " densities and derived atomic point charges", &
196 source="J. Chem. Phys.", volume="103", pages="7422-7428", &
197 year=1995, doi="10.1063/1.470314", citation_key=ö"Blchl1995")
198
199 CALL add_reference(key=laino2008, &
200 authors=s2a("T. Laino", "J. Hutter"), &
201 title='Notes on "Ewald summation of electrostatic multipole interactions '// &
202 'up to quadrupolar level [J. Chem. Phys. 119, 7471 (2003)]', &
203 source="J. Chem. Phys.", volume="129", pages="074102", &
204 year=2008, doi="10.1063/1.2970887")
205
206 CALL add_reference(key=e2002, &
207 authors=s2a("W. N. E", "W. Q. Ren", "E. Vanden-Eijnden"), &
208 title="String method for the study of rare events", &
209 source="Phys. Rev. B", volume="66", pages="052301", &
210 year=2002, doi="10.1103/PhysRevB.66.052301")
211
212 CALL add_reference(key=wales2004, &
213 authors=s2a("S. A. Trygubenko", "D. J. Wales"), &
214 title="A doubly nudged elastic band method for finding transition states", &
215 source="J. Chem. Phys.", volume="120", pages="2082-2094", &
216 year=2004, doi="10.1063/1.1636455")
217
218 CALL add_reference(key=jonsson2000_2, &
219 authors=s2a("G. Henkelman", "B. P. Uberuaga", "H. Jonsson"), &
220 title="A climbing image nudged elastic band method for finding "// &
221 "saddle points and minimum energy paths", &
222 source="J. Chem. Phys.", volume="113", pages="9901-9904", &
223 year=2000, doi="10.1063/1.1329672")
224
225 CALL add_reference(key=jonsson2000_1, &
226 authors=s2a("G. Henkelman", "H. Jonsson"), &
227 title="Improved tangent estimate in the nudged elastic band method for "// &
228 "finding minimum energy paths and saddle points", &
229 source="J. Chem. Phys.", volume="113", pages="9978-9985", &
230 year=2000, doi="10.1063/1.1323224")
231
232 CALL add_reference(key=jonsson1998, &
233 authors=s2a("H. Jonsson", "G. Mills", "K. W. Jacobsen"), &
234 title="Nudged elastic band method for finding minimum energy paths of transitions", &
235 source="Classical and Quantum Dynamics in Condensed Phase Simulations", pages="385-404", &
236 year=1998)
237
238 CALL add_reference(key=elber1987, &
239 authors=s2a("R. Elber", "M. Karplus"), &
240 title="A method for determining reaction paths in large molecules: Application to myoglobin", &
241 source="Chem. Phys. Lett.", volume="139", pages="375-380", &
242 year=1987, doi="10.1016/0009-2614(87)80576-6")
243
244 CALL add_reference(key=weber2008, &
245 authors=s2a("V. Weber", "J. VandeVondele", "J. Hutter", "A. M. N. Niklasson"), &
246 title="Direct energy functional minimization under orthogonality constraints", &
247 source="J. Chem. Phys.", volume="128", pages="084113", &
248 year=2008, doi="10.1063/1.2841077")
249
250 CALL add_reference(key=stewart2007, &
251 authors=s2a("J. J. P. Stewart"), &
252 title="Optimization of parameters for semiempirical methods V: "// &
253 "Modification of NDDO approximations and application to 70 elements", &
254 source="J. Mol. Model.", volume="13", pages="1173-1213", &
255 year=2007, doi="10.1007/s00894-007-0233-4")
256
257 CALL add_reference(key=repasky2002, &
258 authors=s2a("M. P. Repasky", "J. Chandrasekhar", "W. L. Jorgensen"), &
259 title="PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods", &
260 source="J. Comput. Chem.", volume="23", pages="1601-1622", &
261 year=2002, doi="10.1002/jcc.10162")
262
263 CALL add_reference(key=thiel1992, &
264 authors=s2a("W. Thiel", "A. A. Voityuk"), &
265 title="Extension of the MNDO formalism tod orbitals: Integral approximations "// &
266 "and preliminary numerical results", &
267 source="Theor. Chim. Acta", volume="81", pages="391-404", &
268 year=1992, doi="10.1007/BF01134863")
269
270 CALL add_reference(key=stewart1989, &
271 authors=s2a("J. J. P. Stewart"), &
272 title="Optimization of parameters for semiempirical methods I. Method", &
273 source="J. Comput. Chem.", volume="10", pages="209-220", &
274 year=1989, doi="10.1002/jcc.540100208")
275
276 CALL add_reference(key=rocha2006, &
277 authors=s2a("G. B. Rocha", "R. O. Freire", "A. M. Simas", "J. J. P. Stewart"), &
278 title="RMI: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I", &
279 source="J. Comput. Chem.", volume="27", pages="1101-1111", &
280 year=2006, doi="10.1002/jcc.20425")
281
282 CALL add_reference(key=dewar1985, &
283 authors=s2a("M. J. S. Dewar", "E. G. Zoebisch", "E. F. Healy", "J. J. P. Stewart"), &
284 title="Development and use of quantum mechanical molecular models. 76. AM1: a new "// &
285 "general purpose quantum mechanical molecular model", &
286 source="J. Am. Chem. Soc.", volume="107", pages="3902-3909", &
287 year=1985, doi="10.1021/ja00299a024")
288
289 CALL add_reference(key=dewar1977, &
290 authors=s2a("M. J. S. Dewar", "W. Thiel"), &
291 title="Ground states of molecules. 38. The MNDO method. Approximations and parameters", &
292 source="J. Am. Chem. Soc.", volume="99", pages="4899-4907", &
293 year=1977, doi="10.1021/ja00457a004")
294
295 CALL add_reference(key=henkelman1999, &
296 authors=s2a("G. Henkelman", "H. Jonsson"), &
297 title="A dimer method for finding saddle points on high dimensional "// &
298 "potential surfaces using only first derivatives", &
299 source="J. Chem. Phys.", volume="111", pages="7010-7022", &
300 year=1999, doi="10.1063/1.480097")
301
302 CALL add_reference(key=henkelman2014, &
303 authors=s2a("P. Xiao", "Q. Wu", "G. Henkelman"), &
304 title="Basin constrained k-dimer method for saddle point finding", &
305 source="J. Chem. Phys.", volume="141", pages="164111", &
306 year=2014, doi="10.1063/1.4898664")
307
308 CALL add_reference(key=aguado2003, &
309 authors=s2a("A. Aguado", "P. A. Madden"), &
310 title="Ewald summation of electrostatic multipole interactions up to the quadrupolar level", &
311 source="J. Chem. Phys.", volume="119", pages="7471-7483", &
312 year=2003, doi="10.1063/1.1605941")
313
314 CALL add_reference(key=yamada2000, &
315 authors=s2a("K. Yamada", "K. Kurosaki", "M. Uno", "S. Yamanaka"), &
316 title="Evaluation of thermal properties of uranium dioxide by molecular dynamics", &
317 source="J. Alloys Compd.", volume="307", pages="10-16", &
318 year=2000, doi="10.1016/S0925-8388(00)00806-9")
319
320 CALL add_reference(key=tosi1964a, &
321 authors=s2a("F. G. Fumi", "M. P. Tosi"), &
322 title=—"Ionic sizes and born repulsive parameters in the NaCl-type alkali halidesI: "// &
323 "The Huggins-Mayer and Pauling forms", &
324 source="J. Phys. Chem. Solids", volume="25", pages="31-43", &
325 year=1964, doi="10.1016/0022-3697(64)90159-3")
326
327 CALL add_reference(key=tosi1964b, &
328 authors=s2a("M. P. Tosi", "F. G. Fumi"), &
329 title=—"Ionic sizes and born repulsive parameters in the NaCl-type alkali halidesII: "// &
330 "The generalized Huggins-Mayer form", &
331 source="J. Phys. Chem. Solids", volume="25", pages="45-52", &
332 year=1964, doi="10.1016/0022-3697(64)90160-X")
333
334 CALL add_reference(key=stillinger1985, &
335 authors=s2a("F. H. Stillinger", "T. A. Weber"), &
336 title="Computer simulation of local order in condensed phases of silicon", &
337 source="Phys. Rev. B", volume="31", pages="5262-5271", &
338 year=1985, doi="10.1103/PhysRevB.31.5262")
339
340 CALL add_reference(key=tersoff1988, &
341 authors=s2a("J. Tersoff"), &
342 title="Empirical interatomic potential for silicon with improved elastic properties", &
343 source="Phys. Rev. B", volume="38", pages="9902-9905", &
344 year=1988, doi="10.1103/PhysRevB.38.9902")
345
346 CALL add_reference(key=bazant1996, &
347 authors=s2a("M. Z. Bazant", "E. Kaxiras"), &
348 title="Modeling of covalent bonding in solids by inversion of cohesive energy curves", &
349 source="Phys. Rev. Lett.", volume="77", pages="4370-4373", &
350 year=1996, doi="10.1103/PhysRevLett.77.4370")
351
352 CALL add_reference(key=bazant1997, &
353 authors=s2a("M. Z. Bazant", "E. Kaxiras", "J. F. Justo"), &
354 title="Environment-dependent interatomic potential for bulk silicon", &
355 source="Phys. Rev. B", volume="56", pages="8542-8552", &
356 year=1997, doi="10.1103/PhysRevB.56.8542")
357
358 CALL add_reference(key=lenosky2000, &
359 authors=s2a("T. J. Lenosky", "B. Sadigh", "E. Alonso", "V. V. Bulatov", &
360 "T. Diaz de la Rubia", "J. Kim", "A. F. Voter", "J. D. Kress"), &
361 title="Highly optimized empirical potential model of silicon", &
362 source="Model. Simul. Mater. Sci. Eng.", volume="8", pages="825-841", &
363 year=2000, doi="10.1088/0965-0393/8/6/305")
364
365 CALL add_reference(key=goedecker2002, &
366 authors=s2a("S. Goedecker"), &
367 title="Optimization and parallelization of a force field for silicon using OpenMP", &
368 source="Comput. Phys. Commun.", volume="148", pages="124-135", &
369 year=2002, doi="10.1016/S0010-4655(02)00466-6")
370
371 CALL add_reference(key=siepmann1995, &
372 authors=s2a("J. I. Siepmann", "M. Sprik"), &
373 title="Influence of surface topology and electrostatic potential on water/electrode systems ", &
374 source="J. Chem. Phys.", volume="102", pages="511-524", &
375 year=1995, doi="10.1063/1.469429")
376
377 CALL add_reference(key=bussi2007, &
378 authors=s2a("G. Bussi", "D. Donadio", "M. Parrinello"), &
379 title="Canonical sampling through velocity rescaling", &
380 source="J. Chem. Phys.", volume="126", pages="014101", &
381 year=2007, doi="10.1063/1.2408420")
382
383 CALL add_reference(key=nose1984a, &
384 authors=s2a("S. Nose"), &
385 title="A unified formulation of the constant temperature molecular dynamics methods ", &
386 source="J. Chem. Phys.", volume="81", pages="511-519", &
387 year=1984, doi="10.1063/1.447334")
388
389 CALL add_reference(key=nose1984b, &
390 authors=s2a("S. Nose"), &
391 title="A molecular dynamics method for simulations in the canonical ensemble", &
392 source="Mol. Phys.", volume="52", pages="255-268", &
393 year=1984, doi="10.1080/00268978400101201")
394
395 CALL add_reference(key=vandevondele2005a, &
396 authors=s2a("J. VandeVondele", "M. Krack", "F. Mohamed", "M. Parrinello", &
397 "T. Chassaing", "J. Hutter"), &
398 title="QUICKSTEP: Fast and accurate density functional calculations "// &
399 "using a mixed Gaussian and plane waves approach", &
400 source="Comput. Phys. Commun.", volume="167", pages="103-128", &
401 year=2005, doi="10.1016/j.cpc.2004.12.014")
402
403 CALL add_reference(key=vandevondele2003, &
404 authors=s2a("J. VandeVondele", "J. Hutter"), &
405 title="An efficient orbital transformation method for electronic structure calculations", &
406 source="J. Chem. Phys.", volume="118", pages="4365-4369", &
407 year=2003, doi="10.1063/1.1543154")
408
409 CALL add_reference(key=laino2005, &
410 authors=s2a("T. Laino", "F. Mohamed", "A. Laio", "M. Parrinello"), &
411 title="An efficient real space multigrid QM/MM electrostatic coupling", &
412 source="J. Chem. Theory Comput.", volume="1", pages="1176-1184", &
413 year=2005, doi="10.1021/ct050123f")
414
415 CALL add_reference(key=laino2006, &
416 authors=s2a("T. Laino", "F. Mohamed", "A. Laio", "M. Parrinello"), &
417 title="An efficient linear-scaling electrostatic coupling for treating "// &
418 "periodic boundary conditions in QM/MM simulations", &
419 source="J. Chem. Theory Comput.", volume="2", pages="1370-1378", &
420 year=2006, doi="10.1021/ct6001169")
421
422 CALL add_reference(key=goedecker1996, &
423 authors=s2a("S. Goedecker", "M. Teter", "J. Hutter"), &
424 title="Separable dual-space Gaussian pseudopotentials", &
425 source="Phys. Rev. B", volume="54", pages="1703-1710", &
426 year=1996, doi="10.1103/PhysRevB.54.1703")
427
428 CALL add_reference(key=hartwigsen1998, &
429 authors=s2a("C. Hartwigsen", "S. Goedecker", "J. Hutter"), &
430 title="Relativistic separable dual-space Gaussian pseudopotentials from H to Rn", &
431 source="Phys. Rev. B", volume="58", pages="3641-3662", &
432 year=1998, doi="10.1103/PhysRevB.58.3641")
433
434 CALL add_reference(key=krack2005, &
435 authors=s2a("M. Krack"), &
436 title="Pseudopotentials for H to Kr optimized for "// &
437 "gradient-corrected exchange-correlation functionals", &
438 source="Theor. Chem. Acc.", volume="114", pages="145-152", &
439 year=2005, doi="10.1007/s00214-005-0655-y")
440
441 CALL add_reference(key=lippert1997, &
442 authors=s2a("G. Lippert", "J. Hutter", "M. Parrinello"), &
443 title="A hybrid Gaussian and plane wave density functional scheme", &
444 source="Mol. Phys.", volume="92", pages="477-487", &
445 year=1997, doi="10.1080/002689797170220")
446
447 CALL add_reference(key=lippert1999, &
448 authors=s2a("G. Lippert", "J. Hutter", "M. Parrinello"), &
449 title="The Gaussian and augmented-plane-wave density functional method for "// &
450 "ab initio molecular dynamics simulations", &
451 source="Theor. Chem. Acc.", volume="103", pages="124-140", &
452 year=1999, doi="10.1007/s002140050523")
453
454 CALL add_reference(key=krack2002, &
455 authors=s2a("M. Krack", "A. Gambirasio", "M. Parrinello"), &
456 title="Ab initio x-ray scattering of liquid water", &
457 source="J. Chem. Phys.", volume="117", pages="9409-9412", &
458 year=2002, doi="10.1063/1.1517040")
459
460 CALL add_reference(key=krack2000, &
461 authors=s2a("M. Krack", "M. Parrinello"), &
462 title="All-electron ab-initio molecular dynamics", &
463 source="Phys. Chem. Chem. Phys.", volume="2", pages="2105-2112", &
464 year=2000, doi="10.1039/b001167n")
465
466 CALL add_reference(key=iannuzzi2007, &
467 authors=s2a("M. Iannuzzi", "J. Hutter"), &
468 title="Inner-shell spectroscopy by the Gaussian and augmented plane wave method", &
469 source="Phys. Chem. Chem. Phys.", volume="9", pages="1599-1610", &
470 year=2007, doi="10.1039/b615522g")
471
472 CALL add_reference(key=iannuzzi2006, &
473 authors=s2a("M. Iannuzzi", "B. Kirchner", "J. Hutter"), &
474 title="Density functional embedding for molecular systems", &
475 source="Chem. Phys. Lett.", volume="421", pages="16-20", &
476 year=2006, doi="10.1016/j.cplett.2005.08.155")
477
478 CALL add_reference(key=iannuzzi2005, &
479 authors=s2a("M. Iannuzzi", "T. Chassaing", "T. Wallman", "J. Hutter"), &
480 title="Ground and excited state density functional calculations with the "// &
481 "Gaussian and augmented-plane-wave method", &
482 source="CHIMIA", volume="59", pages="499-503", &
483 year=2005, doi="10.2533/000942905777676164")
484
485 CALL add_reference(key=toukmaji1996, &
486 authors=s2a("A. Y. Toukmaji", "J. A. Board"), &
487 title="Ewald summation techniques in perspective: A survey", &
488 source="Comput. Phys. Commun.", volume="95", pages="73-92", &
489 year=1996, doi="10.1016/0010-4655(96)00016-1")
490
491 CALL add_reference(key=martyna1999, &
492 authors=s2a("G. J. Martyna", "M. E. Tuckerman"), &
493 title="A reciprocal space based method for treating long range interactions in "// &
494 "ab initio and force-field-based calculations in clusters", &
495 source="J. Chem. Phys.", volume="110", pages="2810-2821", &
496 year=1999, doi="10.1063/1.477923")
497
498 CALL add_reference(key=vandevondele2005b, &
499 authors=s2a("J. VandeVondele", "M. Sprik"), &
500 title="A molecular dynamics study of the hydroxyl radical in solution "// &
501 "applying self-interaction-corrected density functional methods", &
502 source="Phys. Chem. Chem. Phys.", volume="7", pages="1363-1367", &
503 year=2005, doi="10.1039/b501603g")
504
505 CALL add_reference(key=perdew1981, &
506 authors=s2a("J. P. Perdew", "A. Zunger"), &
507 title="Self-interaction correction to density-functional approximations for many-electron systems", &
508 source="Phys. Rev. B", volume="23", pages="5048-5079", &
509 year=1981, doi="10.1103/PhysRevB.23.5048")
510
511 CALL add_reference(key=avezac2005, &
512 authors=s2a("M. d'Avezac", "M. Calandra", "F. Mauri"), &
513 title="Density functional theory description of hole-trapping in SiO2: "// &
514 "A self-interaction-corrected approach", &
515 source="Phys. Rev. B", volume="71", pages="205210", &
516 year=2005, doi="10.1103/PhysRevB.71.205210")
517
518 CALL add_reference(key=zhechkov2005, &
519 authors=s2a("L. Zhechkov", "T. Heine", "S. Patchkovskii", "G. Seifert", "H. A. Duarte"), &
520 title="An efficient a Posteriori treatment for dispersion interaction in "// &
521 "density-functional-based tight binding", &
522 source="J. Chem. Theory Comput.", volume="1", pages="841-847", &
523 year=2005, doi="10.1021/ct050065y")
524
525 CALL add_reference(key=elstner1998, &
526 authors=s2a("M. Elstner", "D. Porezag", "G. Jungnickel", "J. Elsner", &
527 "M. Haugk", "T. Frauenheim", "S. Suhai", "G. Seifert"), &
528 title="Self-consistent-charge density-functional tight-binding method for "// &
529 "simulations of complex materials properties", &
530 source="Phys. Rev. B", volume="58", pages="7260-7268", &
531 year=1998, doi="10.1103/PhysRevB.58.7260")
532
533 CALL add_reference(key=seifert1996, &
534 authors=s2a("G. Seifert", "D. Porezag", "T. Frauenheim"), &
535 title="Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme", &
536 source="Int. J. Quantum Chem.", volume="58", pages="185-192", &
537 year=1996, doi="10.1002/(SICI)1097-461X(1996)58:2<185::AID-QUA7>3.0.CO;2-U")
538
539 CALL add_reference(key=porezag1995, &
540 authors=s2a("D. Porezag", "T. Frauenheim", "T. Kohler", "G. Seifert", "R. Kaschner"), &
541 title="Construction of tight-binding-like potentials on the basis of density-functional "// &
542 "theory: Application to carbon", &
543 source="Phys. Rev. B", volume="51", pages="12947-12957", &
544 year=1995, doi="10.1103/PhysRevB.51.12947")
545
546 CALL add_reference(key=frigo2005, &
547 authors=s2a("M. Frigo", "S. G. Johnson"), &
548 title="The design and implementation of FFTW3", &
549 source="Proc. IEEE", volume="93", pages="216-231", &
550 year=2005, doi="10.1109/JPROC.2004.840301")
551
552 CALL add_reference(key=genovese2006, &
553 authors=s2a("L. Genovese", "T. Deutsch", "A. Neelov", "S. Goedecker", "G. Beylkin"), &
554 title="Efficient solution of Poisson's equation with free boundary conditions", &
555 source="J. Chem. Phys.", volume="125", pages="074105", &
556 year=2006, doi="10.1063/1.2335442")
557
558 CALL add_reference(key=genovese2007, &
559 authors=s2a("L. Genovese", "T. Deutsch", "S. Goedecker"), &
560 title="Efficient and accurate three-dimensional Poisson solver for surface problems", &
561 source="J. Chem. Phys.", volume="127", pages="054704", &
562 year=2007, doi="10.1063/1.2754685")
563
564 CALL add_reference(key=minary2003, &
565 authors=s2a("P. Minary", "G. J. Martyna", "M. E. Tuckerman"), &
566 title="Algorithms and novel applications based on the isokinetic ensemble. "// &
567 "I. Biophysical and path integral molecular dynamics", &
568 source="J. Chem. Phys.", volume="118", pages="2510-2526", &
569 year=2003, doi="10.1063/1.1534582")
570
571 CALL add_reference(key=evans1983, &
572 authors=s2a("D. J. Evans", "W. G. Hoover", "B. H. Failor", "B. Moran", "A. J. C. Ladd"), &
573 title="Nonequilibrium molecular dynamics via Gauss's principle of least constraint", &
574 source="Phys. Rev. A", volume="28", pages="1016-1021", &
575 year=1983, doi="10.1103/PhysRevA.28.1016")
576
577 CALL add_reference(key=byrd1995, &
578 authors=s2a("R. H. Byrd", "P. H. Lu", "J. Nocedal", "C. Y. Zhu"), &
579 title="A Limited Memory Algorithm for Bound Constrained Optimization", &
580 source="SIAM J. Sci. Comput.", volume="16", pages="1190-1208", &
581 year=1995, doi="10.1137/0916069")
582
583 CALL add_reference(key=vandevondele2007, &
584 authors=s2a("J. VandeVondele", "J. Hutter"), &
585 title="Gaussian basis sets for accurate calculations on molecular systems "// &
586 "in gas and condensed phases", &
587 source="J. Chem. Phys.", volume="127", pages="114105", &
588 year=2007, doi="10.1063/1.2770708")
589
590 CALL add_reference(key=ortiz1994, &
591 authors=s2a("G. Ortiz", "P. Ballone"), &
592 title="Correlation energy, structure factor, radial distribution function, "// &
593 "and momentum distribution of the spin-polarized uniform electron gas", &
594 source="Phys. Rev. B", volume="50", pages="1391-1405", &
595 year=1994, doi="10.1103/PhysRevB.50.1391")
596
597 CALL add_reference(key=becke1988, &
598 authors=s2a("A. D. Becke"), &
599 title="Density-functional exchange-energy approximation with correct asymptotic behavior", &
600 source="Phys. Rev. A", volume="38", pages="3098-3100", &
601 year=1988, doi="10.1103/PhysRevA.38.3098")
602
603 CALL add_reference(key=perdew1996, &
604 authors=s2a("J. P. Perdew", "K. Burke", "M. Ernzerhof"), &
605 title="Generalized gradient approximation made simple", &
606 source="Phys. Rev. Lett.", volume="77", pages="3865-3868", &
607 year=1996, doi="10.1103/PhysRevLett.77.3865")
608
609 CALL add_reference(key=zhang1998, &
610 authors=s2a("Y. K. Zhang", "W. T. Yang"), &
611 title="Comment on Generalized gradient approximation made simple", &
612 source="Phys. Rev. Lett.", volume="80", pages="890-890", &
613 year=1998, doi="10.1103/PhysRevLett.80.890")
614
615 CALL add_reference(key=perdew2008, &
616 authors=s2a("J. P. Perdew", "A. Ruzsinszky", "G. I. Csonka", "O. A. Vydrov", &
617 "G. E. Scuseria", "L. A. Constantin", "X. Zhou", "K. Burke"), &
618 title="Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces", &
619 source="Phys. Rev. Lett.", volume="100", pages="136406-136409", &
620 year=2008, doi="10.1103/PhysRevLett.100.136406")
621
622 CALL add_reference(key=lee1988, &
623 authors=s2a("C. T. Lee", "W. T. Yang", "R. G. Parr"), &
624 title="Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density", &
625 source="Phys. Rev. B", volume="37", pages="785-789", &
626 year=1988, doi="10.1103/PhysRevB.37.785")
627
628 CALL add_reference(key=heyd2004, &
629 authors=s2a("J. Heyd", "G. E. Scuseria"), &
630 title="Assessment and validation of a screened Coulomb hybrid density functional", &
631 source="J. Chem. Phys.", volume="120", pages="7274-7280", &
632 year=2004, doi="10.1063/1.1668634")
633
634 CALL add_reference(key=heyd2003, &
635 authors=s2a("J. Heyd", "G. E. Scuseria", "M. Ernzerhof"), &
636 title="Hybrid functionals based on a screened Coulomb potential", &
637 source="J. Chem. Phys.", volume="118", pages="8207-8215", &
638 year=2003, doi="10.1063/1.1564060")
639
640 CALL add_reference(key=heyd2006, &
641 authors=s2a("J. Heyd", "G. E. Scuseria", "M. Ernzerhof"), &
642 title="Erratum: Hybrid functionals based on a screened Coulomb potential [J. Chem. Phys. 118, 8207, 2003]", &
643 source="J. Chem. Phys.", volume="124", pages="219906", &
644 year=2006, doi="10.1063/1.2204597")
645
646 CALL add_reference(key=vydrov2006, &
647 authors=s2a("O. A. Vydrov", "J. Heyd", "A. V. Krukau", "G. E. Scuseria"), &
648 title="Importance of short-range versus long-range Hartree-Fock exchange "// &
649 "for the performance of hybrid density functionals", &
650 source="J. Chem. Phys.", volume="125", pages="074106", &
651 year=2006, doi="10.1063/1.2244560")
652
653 CALL add_reference(key=vosko1980, &
654 authors=s2a("S. H. Vosko", "L. Wilk", "M. Nusair"), &
655 title="Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis", &
656 source="Can. J. Phys.", volume="58", pages="1200-1211", &
657 year=1980, doi="10.1139/p80-159")
658
659 CALL add_reference(key=essmann1995, &
660 authors=s2a("U. Essmann", "L. Perera", "M. L. Berkowitz", "T. Darden", &
661 "H. Lee", "L. G. Pedersen"), &
662 title="A smooth particle mesh Ewald method", &
663 source="J. Chem. Phys.", volume="103", pages="8577-8593", &
664 year=1995, doi="10.1063/1.470117")
665
666 CALL add_reference(key=ewald1921, &
667 authors=s2a("P. P. Ewald"), &
668 title="Die Berechnung optischer und elektrostatischer Gitterpotentiale", &
669 source="Ann. Phys.", volume="369", pages="253-287", &
670 year=1921, doi="10.1002/andp.19213690304")
671
672 CALL add_reference(key=darden1993, &
673 authors=s2a("T. Darden", "D. York", "L. Pedersen"), &
674 title="Particle mesh Ewald: An N log(N) method for Ewald sums in large systems ", &
675 source="J. Chem. Phys.", volume="98", pages="10089-10092", &
676 year=1993, doi="10.1063/1.464397")
677
678 CALL add_reference(key=dudarev1997, &
679 authors=s2a("S. L. Dudarev", "D. N. Manh", "A. P. Sutton"), &
680 title="Effect of Mott-Hubbard correlations on the electronic structure "// &
681 "and structural stability of uranium dioxide", &
682 source="Philos. Mag. B", volume="75", pages="613-628", &
683 year=1997, doi="10.1080/13642819708202343")
684
685 CALL add_reference(key=dudarev1998, &
686 authors=s2a("S. L. Dudarev", "G. A. Botton", "S. Y. Savrasov", "C. J. Humphreys", &
687 "A. P. Sutton"), &
688 title="Electron-energy-loss spectra and the structural stability of "// &
689 "nickel oxide: An LSDA+U study", &
690 source="Phys. Rev. B", volume="57", pages="1505-1509", &
691 year=1998, doi="10.1103/PhysRevB.57.1505")
692
693 CALL add_reference(key=hunt2003, &
694 authors=s2a("P. Hunt", "M. Sprik", "R. Vuilleumier"), &
695 title="Thermal versus electronic broadening in the density of states of liquid water", &
696 source="Chem. Phys. Lett.", volume="376", pages="68-74", &
697 year=2003, doi="10.1016/S0009-2614(03)00954-0")
698
699 CALL add_reference(key=guidon2008, &
700 authors=s2a("M. Guidon", "F. Schiffmann", "J. Hutter", "J. VandeVondele"), &
701 title="Ab initio molecular dynamics using hybrid density functionals", &
702 source="J. Chem. Phys.", volume="128", pages="214104", &
703 year=2008, doi="10.1063/1.2931945")
704
705 CALL add_reference(key=stewart1982, &
706 authors=s2a("J. J. P. Stewart", "P. Csaszar", "P. Pulay"), &
707 title="Fast semi-empirical calculations", &
708 source="J. Comput. Chem.", volume="3", pages="227-228", &
709 year=1982, doi="10.1002/jcc.540030214")
710
711 CALL add_reference(key=tan2025, &
712 authors=s2a("C. W. Tan", "M. L. Descoteaux", "M. Kotak", "G. de Miranda Nascimento", &
713 "S. R. Kavanagh", "L. Zichi", "M. Wang", "A. Saluja", "Y. R. Hu", &
714 "T. Smidt", "A. Johansson", "W. C. Witt", "B. Kozinsky", "A. Musaelian"), &
715 title="High-performance training and inference for deep equivariant interatomic potentials", &
716 source="arXiv", pages="2504.16068", &
717 year=2025, doi="10.48550/arXiv.2504.16068")
718
719 CALL add_reference(key=tao2003, &
720 authors=s2a("J. M. Tao", "J. P. Perdew", "V. N. Staroverov", "G. E. Scuseria"), &
721 title="Climbing the density functional ladder: Nonempirical meta-generalized "// &
722 "gradient approximation designed for molecules and solids", &
723 source="Phys. Rev. Lett.", volume="91", pages="146401", &
724 year=2003, doi="10.1103/PhysRevLett.91.146401")
725
726 CALL add_reference(key=vandevondele2006, &
727 authors=s2a("J. VandeVondele", "M. Iannuzzi", "J. Hutter"), &
728 title="Large scale condensed matter calculations using the Gaussian and "// &
729 "augmented plane waves method", &
730 source="Computer Simulations in Condensed Matter Systems: "// &
731 "From Materials to Chemical Biology, Vol 1", volume="703", pages="287-314", &
732 year=2006, doi="10.1007/3-540-35273-2_8")
733
734 CALL add_reference(key=grimme2006, &
735 authors=s2a("S. Grimme"), &
736 title="Semiempirical GGA-type density functional constructed with "// &
737 "a long-range dispersion correction", &
738 source="J. Comput. Chem.", volume="27", pages="1787-1799", &
739 year=2006, doi="10.1002/jcc.20495")
740
741 CALL add_reference(key=grimme2010, &
742 authors=s2a("S. Grimme", "J. Antony", "S. Ehrlich", "H. Krieg"), &
743 title="A consistent and accurate ab initio parametrization of density "// &
744 "functional dispersion correction (DFT-D) for the 94 elements H-Pu", &
745 source="J. Chem. Phys.", volume="132", pages="154104", &
746 year=2010, doi="10.1063/1.3382344")
747
748 CALL add_reference(key=grimme2011, &
749 authors=s2a("S. Grimme", "S. Ehrlich", "L. Goerigk"), &
750 title="Effect of the damping function in dispersion corrected density functional theory", &
751 source="J. Comput. Chem.", volume="32", pages="1456", &
752 year=2011, doi="10.1002/jcc.21759")
753
754 CALL add_reference(key=grimme2013, &
755 authors=s2a("S. Grimme"), &
756 title="A simplified Tamm-Dancoff density functional approach for the "// &
757 "electronic excitation spectra of very large molecules", &
758 source="J. Chem. Phys.", volume="138", pages="244104", &
759 year=2013, doi="10.1063/1.4811331")
760
761 CALL add_reference(key=grimme2016, &
762 authors=s2a("S. Grimme", "C. Bannwarth"), &
763 title="Ultra-fast computation of electronic spectra for large systems by "// &
764 "tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)", &
765 source="J. Chem. Phys.", volume="145", pages="054103", &
766 year=2016, doi="10.1063/1.4959605")
767
768 CALL add_reference(key=grimme2017, &
769 authors=s2a("S. Grimme", "C. Bannwarth", "P. Shushkov"), &
770 title="A Robust and Accurate Tight-Binding Quantum Chemical Method for "// &
771 "Structures, Vibrational Frequencies, and Noncovalent Interactions of "// &
772 "Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1-86)", &
773 source="J. Chem. Theory Comput.", volume="13", pages="1989", &
774 year=2017, doi="10.1021/acs.jctc.7b00118")
775
776 CALL add_reference(key=asgeirsson2017, &
777 authors=s2a("V. Asgeirsson", "C. A. Bauer", "S. Grimme"), &
778 title="Quantum chemical calculation of electron ionization mass spectra "// &
779 "for general organic and inorganic molecules", &
780 source="Chem. Sci.", volume="8", pages="4879-4895", &
781 year=2017, doi="10.1039/C7SC00601B")
782
783 CALL add_reference(key=bannwarth2019, &
784 authors=s2a("C. Bannwarth", "S. Ehlert", "S. Grimme"), &
785 title="GFN2-xTB--An Accurate and Broadly Parametrized Self-Consistent "// &
786 "Tight-Binding Quantum Chemical Method with Multipole Electrostatics "// &
787 "and Density-Dependent Dispersion Contributions", &
788 source="J. Chem. Theory Comput.", volume="15", pages="1652-1671", &
789 year=2019, doi="10.1021/acs.jctc.8b01176")
790
791 CALL add_reference(key=katbashev2025, &
792 authors=s2a("A. Katbashev", "M. Stahn", "T. Rose", "V. Alizadeh", &
793 "M. Friede", "C. Plett", "P. Steinbach", "S. Ehlert"), &
794 title="Overview on Building Blocks and Applications of Efficient and Robust "// &
795 "Extended Tight Binding", &
796 source="J. Phys. Chem. A", volume="129", pages="2667-2682", &
797 year=2025, doi="10.1021/acs.jpca.4c08263")
798
799 CALL add_reference(key=branduardi2007, &
800 authors=s2a("D. Branduardi", "F. L. Gervasio", "M. Parrinello"), &
801 title="From A to B in free energy space", &
802 source="J. Chem. Phys.", volume="126", pages="054103", &
803 year=2007, doi="10.1063/1.2432340")
804
805 CALL add_reference(key=schenter2008, &
806 authors=s2a("D. T. Chang", "G. K. Schenter", "B. C. Garrett"), &
807 title="Self-consistent polarization neglect of diatomic differential overlap: "// &
808 "Applications to water clusters", &
809 source="J. Chem. Phys.", volume="128", pages="164111", &
810 year=2008, doi="10.1063/1.2905230")
811
812 CALL add_reference(key=proynov2007, &
813 authors=s2a("E. Proynov", "Z. Gan", "J. Kong"), &
814 title="Analytical representation of the Becke-Roussel exchange functional", &
815 source="Chem. Phys. Lett.", volume="455", pages="103-109", &
816 year=2008, doi="10.1016/j.cplett.2008.02.039")
817
818 CALL add_reference(key=beckeroussel1989, &
819 authors=s2a("A. D. Becke", "M. R. Roussel"), &
820 title="Exchange holes in inhomogeneous systems: A coordinate-space model", &
821 source="Phys. Rev. A", volume="39", pages="3761-3767", &
822 year=1989, doi="10.1103/PhysRevA.39.3761")
823
824 CALL add_reference(key=becke1997, &
825 authors=s2a("A. D. Becke"), &
826 title="Density-functional thermochemistry . 5. "// &
827 "Systematic optimization of exchange-correlation functionals", &
828 source="J. Chem. Phys.", volume="107", pages="8554-8560", &
829 year=1997, doi="10.1063/1.475007")
830
831 CALL add_reference(key=ricci2003, &
832 authors=s2a("A. Ricci", "G. Ciccotti"), &
833 title="Algorithms for Brownian dynamics", &
834 source="Mol. Phys.", volume="101", pages="1927-1931", &
835 year=2003, doi="10.1080/0026897031000108113")
836
837 CALL add_reference(key=kolafa2004, &
838 authors=s2a("J. Kolafa"), &
839 title="Time-reversible always stable predictor-corrector method for "// &
840 "molecular dynamics of polarizable molecules", &
841 source="J. Comput. Chem.", volume="25", pages="335-342", &
842 year=2004, doi="10.1002/jcc.10385")
843
844 CALL add_reference(key=kuhne2007, &
845 authors=s2a(ü"T. D. Khne", "M. Krack", "F. R. Mohamed", "M. Parrinello"), &
846 title="Efficient and accurate Car-Parrinello-like approach to "// &
847 "Born-Oppenheimer molecular dynamics", &
848 source="Phys. Rev. Lett.", volume="98", pages="066401", &
849 year=2007, doi="10.1103/PhysRevLett.98.066401", citation_key=ü"Khne2007")
850
851 CALL add_reference(key=rengaraj2020, &
852 authors=s2a("V. Rengaraj", "M. Lass", "C. Plessl", "T. D. Kuhne"), &
853 title="Accurate Sampling with Noisy Forces from Approximate Computing", &
854 source="Computation", volume="8", pages="39", &
855 year=2020, doi="10.3390/computation8020039")
856
857 CALL add_reference(key=kunert2003, &
858 authors=s2a("T. Kunert", "R. Schmidt"), &
859 title="Non-adiabatic quantum molecular dynamics: "// &
860 "General formalism and case study H-2(+) in strong laser fields", &
861 source="Eur. Phys. J. D", volume="25", pages="15-24", &
862 year=2003, doi="10.1140/epjd/e2003-00086-8")
863
864 CALL add_reference(key=ceriotti2009, &
865 authors=s2a("M. Ceriotti", "G. Bussi", "M. Parrinello"), &
866 title="Langevin equation with colored noise for constant-temperature "// &
867 "molecular dynamics simulations", &
868 source="Phys. Rev. Lett.", volume="102", pages="020601", &
869 year=2009, doi="10.1103/PhysRevLett.102.020601")
870
871 CALL add_reference(key=ceriotti2009b, &
872 authors=s2a("M. Ceriotti", "G. Bussi", "M. Parrinello"), &
873 title="Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat", &
874 source="Phys. Rev. Lett.", volume="103", pages="030603", &
875 year=2009, doi="10.1103/PhysRevLett.103.030603")
876
877 CALL add_reference(key=guidon2009, &
878 authors=s2a("M. Guidon", "J. Hutter", "J. VandeVondele"), &
879 title="Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations "// &
880 "Using Gaussian Basis Sets", &
881 source="J. Chem. Theory Comput.", volume="5", pages="3010-3021", &
882 year=2009, doi="10.1021/ct900494g")
883
884 CALL add_reference(key=barducbus2008, &
885 authors=s2a("A. Barducci", "G. Bussi", "M. Parrinello"), &
886 title="Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method", &
887 source="Phys. Rev. Lett.", volume="100", pages="020603", &
888 year=2008, doi="10.1103/PhysRevLett.100.020603")
889
890 CALL add_reference(key=guidon2010, &
891 authors=s2a("M. Guidon", "J. Hutter", "J. VandeVondele"), &
892 title="Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations", &
893 source="J. Chem. Theory Comput.", volume="6", pages="2348-2364", &
894 year=2010, doi="10.1021/ct1002225")
895
896 CALL add_reference(key=marques2012, &
897 authors=s2a("M. A. L. Marques", "M. J. T. Oliveira", "T. Burnus"), &
898 title="LIBXC: A library of exchange and correlation functionals for density functional theory", &
899 source="Comput. Phys. Commun.", volume="183", pages="2272-2281", &
900 year=2012, doi="10.1016/j.cpc.2012.05.007")
901
902 CALL add_reference(key=lehtola2018, &
903 authors=s2a("S. Lehtola", "C. Steigemann", "M. J. T. Oliveira", "M. A. L. Marques"), &
904 title="Recent developments in libxc - A comprehensive library of "// &
905 "functionals for density functional theory", &
906 source="SoftwareX", volume="7", pages="1-5", &
907 year=2018, doi="10.1016/j.softx.2017.11.002")
908
909 CALL add_reference(key=jones2011, &
910 authors=s2a("A. Jones", "B. Leimkuhler"), &
911 title="Adaptive stochastic methods for sampling driven molecular systems", &
912 source="J. Chem. Phys.", volume="135", pages="084125", &
913 year=2011, doi="10.1063/1.3626941")
914
915 CALL add_reference(key=bernstein2012, &
916 authors=s2a("N. Bernstein", "C. Varnai", "I. Solt", "S. A. Winfield", &
917 "M. C. Payne", "I. Simon", "M. Fuxreiter", "G. Csanyi"), &
918 title="QM/MM simulation of liquid water with an adaptive quantum region", &
919 source="Phys. Chem. Chem. Phys.", volume="14", pages="646-656", &
920 year=2012, doi="10.1039/c1cp22600b")
921
922 CALL add_reference(key=bernstein2009, &
923 authors=s2a("N. Bernstein", "J. R. Kermode", "G. Csanyi"), &
924 title="Hybrid atomistic simulation methods for materials systems", &
925 source="Rep. Prog. Phys.", volume="72", pages="026501", &
926 year=2009, doi="10.1088/0034-4885/72/2/026501")
927
928 CALL add_reference(key=dick1958, &
929 authors=s2a("B. G. Dick", "A. W. Overhauser"), &
930 title="Theory of the Dielectric Constants of Alkali Halide Crystals", &
931 source="Phys. Rev.", volume="112", pages="90", &
932 year=1958, doi="10.1103/PhysRev.112.90")
933
934 CALL add_reference(key=mitchell1993, &
935 authors=s2a("P. J. Mitchell", "D. Fincham"), &
936 title="Shell model simulations by adiabatic dynamics", &
937 source="J. Phys. Condens. Matter", volume="5", pages="1031", &
938 year=1993, doi="10.1088/0953-8984/5/8/006")
939
940 CALL add_reference(key=devynck2012, &
941 authors=s2a("F. Devynck", "M. Iannuzzi", "M. Krack"), &
942 title="Frenkel pair recombinations in UO2: Importance of explicit "// &
943 "description of polarizability in core-shell molecular dynamics simulations", &
944 source="Phys. Rev. B", volume="85", pages="184103", &
945 year=2012, doi="10.1103/PhysRevB.85.184103")
946
947 CALL add_reference(key=vandevondele2012, &
948 authors=s2a("J. VandeVondele", "U. Borstnik", "J. Hutter"), &
949 title="Linear Scaling Self-Consistent Field Calculations with "// &
950 "Millions of Atoms in the Condensed Phase", &
951 source="J. Chem. Theory Comput.", volume="8", pages="3565-3573", &
952 year=2012, doi="10.1021/ct200897x")
953
954 CALL add_reference(key=niklasson2003, &
955 authors=s2a("A. M. N. Niklasson", "C. J. Tymczak", "M. Challacombe"), &
956 title="Trace resetting density matrix purification in O(N) self-consistent-field theory", &
957 source="J. Chem. Phys.", volume="118", pages="8611-8620", &
958 year=2003, doi="10.1063/1.1559913")
959
960 CALL add_reference(key=shao2003, &
961 authors=s2a("Y. Shao", "C. Saravanan", "M. Head-Gordon", "C. A. White"), &
962 title="Curvy steps for density matrix-based energy minimization: "// &
963 "Application to large-scale self-consistent-field calculations", &
964 source="J. Chem. Phys.", volume="118", pages="6144-6151", &
965 year=2003, doi="10.1063/1.1558476")
966
967 CALL add_reference(key=vandevondele2002, &
968 authors=s2a("J. VandeVondele", "U. Rothlisberger"), &
969 title="Canonical adiabatic free energy sampling (CAFES): "// &
970 "A novel method for the exploration of free energy surfaces", &
971 source="J. Phys. Chem. B", volume="106", pages="203-208", &
972 year=2002, doi="10.1021/jp013346k")
973
974 CALL add_reference(key=dion2004, &
975 authors=s2a("M. Dion", "H. Rydberg", "E. Schroder", "D. C. Langreth", "B. I. Lundqvist"), &
976 title="Van der Waals density functional for general geometries", &
977 source="Phys. Rev. Lett.", volume="92", pages="246401", &
978 year=2004, doi="10.1103/PhysRevLett.92.246401")
979
980 CALL add_reference(key=romanperez2009, &
981 authors=s2a("G. Roman-Perez", "J. M. Soler"), &
982 title="Efficient Implementation of a van der Waals Density Functional: "// &
983 "Application to Double-Wall Carbon Nanotubes", &
984 source="Phys. Rev. Lett.", volume="103", pages="096102", &
985 year=2009, doi="10.1103/PhysRevLett.103.096102")
986
987 CALL add_reference(key=delben2012, &
988 authors=s2a("M. Del Ben", "J. Hutter", "J. VandeVondele"), &
989 title="Second-Order Moller-Plesset Perturbation Theory in the Condensed Phase: "// &
990 "An Efficient and Massively Parallel Gaussian and Plane Waves Approach", &
991 source="J. Chem. Theory Comput.", volume="8", pages="4177-4188", &
992 year=2012, doi="10.1021/ct300531w")
993
994 CALL add_reference(key=sabatini2013, &
995 authors=s2a("R. Sabatini", "T. Gorni", "S. de Gironcoli"), &
996 title="Nonlocal van der Waals density functional made simple and efficient", &
997 source="Phys. Rev. B", volume="87", pages="041108(R)", &
998 year=2013, doi="10.1103/PhysRevB.87.041108")
999
1000 CALL add_reference(key=walewski2014, &
1001 authors=s2a("L. Walewski", "H. Forbert", "D. Marx"), &
1002 title="Reactive path integral quantum simulations of molecules solvated in superfluid helium", &
1003 source="Comput. Phys. Commun.", volume="185", pages="884-899", &
1004 year=2014, doi="10.1016/j.cpc.2013.12.011")
1005
1006 CALL add_reference(key=delben2013, &
1007 authors=s2a("M. Del Ben", "J. Hutter", "J. VandeVondele"), &
1008 title="Electron Correlation in the Condensed Phase from a Resolution of "// &
1009 "Identity Approach Based on the Gaussian and Plane Waves Scheme", &
1010 source="J. Chem. Theory Comput.", volume="9", pages="2654-2671", &
1011 year=2013, doi="10.1021/ct4002202")
1012
1013 CALL add_reference(key=kikuchi2009, &
1014 authors=s2a("Y. Kikuchi", "Y. Imamura", "H. Nakai"), &
1015 title="One-Body Energy Decomposition Schemes Revisited: Assessment of "// &
1016 "Mulliken-, Grid-, and Conventional Energy Density Analyses", &
1017 source="Int. J. Quantum Chem.", volume="109", pages="2464-2473", &
1018 year=2009, doi="10.1002/qua.22017")
1019
1020 CALL add_reference(key=putrino2000, &
1021 authors=s2a("A. Putrino", "D. Sebastiani", "M. Parrinello"), &
1022 title="Generalized Variational Density Functional Perturbation Theory", &
1023 source="J. Chem. Phys.", volume="113", pages="7102-7109", &
1024 year=2000, doi="10.1063/1.1312830")
1025
1026 CALL add_reference(key=tran2013, &
1027 authors=s2a("F. Tran", "J. Hutter"), &
1028 title="Nonlocal van der Waals functionals: The case of rare-gas dimers and solids", &
1029 source="J. Chem. Phys.", volume="138", pages="204103", &
1030 year=2013, doi="10.1063/1.4807332")
1031
1032 CALL add_reference(key=putrino2002, &
1033 authors=s2a("A. Putrino", "M. Parrinello"), &
1034 title="Anharmonic Raman Spectra in High-Pressure Ice from Ab Initio Simulations", &
1035 source="Phys. Rev. Lett.", volume="88", pages="176401", &
1036 year=2002, doi="10.1103/PhysRevLett.88.176401")
1037
1038 CALL add_reference(key=sebastiani2001, &
1039 authors=s2a("D. Sebastiani", "M. Parrinello"), &
1040 title="A New Ab Initio Approach for NMR Chemical Shifts in Periodic Systems", &
1041 source="J. Phys. Chem. A", volume="105", pages="1951-1958", &
1042 year=2001, doi="10.1021/jp002807j")
1043
1044 CALL add_reference(key=weber2009, &
1045 authors=s2a("V. Weber", "M. Iannuzzi", "S. Giani", "J. Hutter", "R. Declerck", "M. Waroduier"), &
1046 title="Magnetic Linear Response Properties Calculations with the "// &
1047 "Gaussian and Augmanted-Plane-Wave Method", &
1048 source="J. Chem. Phys.", volume="131", pages="014106", &
1049 year=2009, doi="10.1063/1.3156803")
1050
1051 CALL add_reference(key=golze2013, &
1052 authors=s2a("D. Golze", "M. Iannuzzi", "M. T. Nguyen", "D. Passerone", "J. Hutter"), &
1053 title="Simulation of Adsorption Processes at Metallic Interfaces: "// &
1054 "An Image Charge Augmented QM/MM Approach", &
1055 source="J. Chem. Theory Comput.", volume="9", pages="5086-5097", &
1056 year=2013, doi="10.1021/ct400698y")
1057
1058 CALL add_reference(key=golze2015, &
1059 authors=s2a("D. Golze", "J. Hutter", "M. Iannuzzi"), &
1060 title="Wetting of water on hexagonal boron nitride@Rh(111): "// &
1061 "a QM/MM model based on atomic charges derived for nano-structured substrates", &
1062 source="Phys. Chem. Chem. Phys.", volume="17", pages="14307-14316", &
1063 year=2015, doi="10.1039/C4CP04638B")
1064
1065 CALL add_reference(key=golze2017a, &
1066 authors=s2a("D. Golze", "N. Benedikter", "M. Iannuzzi", "J. Wilhelm", "J. Hutter"), &
1067 title="Fast evaluation of solid harmonic Gaussian integrals for local "// &
1068 "resolution-of-the-identity methods and range-separated hybrid functionals", &
1069 source="J. Chem. Phys.", volume="146", pages="034105", &
1070 year=2017, doi="10.1063/1.4973510")
1071
1072 CALL add_reference(key=golze2017b, &
1073 authors=s2a("D. Golze", "M. Iannuzzi", "J. Hutter"), &
1074 title="Local Fitting of the Kohn-Sham Density in a Gaussian and "// &
1075 "Plane Waves Scheme for Large-Scale Density Functional Theory Simulations", &
1076 source="J. Chem. Theory Comput.", volume="13", pages="2202-2214", &
1077 year=2017, doi="10.1021/acs.jctc.7b00148")
1078
1079 CALL add_reference(key=fattebert2002, &
1080 authors=s2a("J. L. Fattebert", "F. Gygi"), &
1081 title="Density functional theory for efficient ab initio "// &
1082 "molecular dynamics simulations in solution", &
1083 source="J. Comput. Chem.", volume="23", pages="662-666", &
1084 year=2002, doi="10.1002/jcc.10069")
1085
1086 CALL add_reference(key=andreussi2012, &
1087 authors=s2a("O. Andreussi", "I. Dabo", "N. Marzari"), &
1088 title="Revised self-consistent continuum solvation in electronic-structure calculations", &
1089 source="J. Chem. Phys.", volume="136", pages="064102", &
1090 year=2012, doi="10.1063/1.3676407")
1091
1092 CALL add_reference(key=tuckerman1992, &
1093 authors=s2a("M. Tuckerman", "B. J. Berne", "G. J. Martyna"), &
1094 title="Reversible multiple time scale molecular dynamics", &
1095 source="J. Chem. Phys.", volume="97", pages="1990-2001", &
1096 year=1992, doi="10.1063/1.463137")
1097
1098 CALL add_reference(key=goedecker2004, &
1099 authors=s2a("S. Goedecker"), &
1100 title="Minima hopping: An efficient search method for the global minimum of "// &
1101 "the potential energy surface of complex molecular systems", &
1102 source="J. Chem. Phys.", volume="120", pages="9911-9917", &
1103 year=2004, doi="10.1063/1.1724816")
1104
1105 CALL add_reference(key=khaliullin2007, &
1106 authors=s2a("R. Z. Khaliullin", "E. A. Cobar", "R. C. Lochan", &
1107 "A. T. Bell", "M. Head-Gordon"), &
1108 title="Unravelling the origin of intermolecular interactions using "// &
1109 "absolutely localized molecular orbitals", &
1110 source="J. Phys. Chem. A", volume="111", pages="8753-8765", &
1111 year=2007, doi="10.1021/jp073685z")
1112
1113 CALL add_reference(key=khaliullin2008, &
1114 authors=s2a("R. Z. Khaliullin", "A. T. Bell", "M. Head-Gordon"), &
1115 title="Analysis of charge transfer effects in molecular complexes "// &
1116 "based on absolutely localized molecular orbitals", &
1117 source="J. Chem. Phys.", volume="128", pages="184112", &
1118 year=2008, doi="10.1063/1.2912041")
1119
1120 CALL add_reference(key=khaliullin2013, &
1121 authors=s2a("R. Z. Khaliullin", "J. VandeVondele", "J. Hutter"), &
1122 title="Efficient Linear-Scaling Density Functional Theory for Molecular Systems", &
1123 source="J. Chem. Theory Comput.", volume="9", pages="4421-4427", &
1124 year=2013, doi="10.1021/ct400595k")
1125
1126 CALL add_reference(key=hutter2014, &
1127 authors=s2a("J. Hutter", "M. Iannuzzi", "F. Schiffmann", "J. VandeVondele"), &
1128 title="CP2K: atomistic simulations of condensed matter systems", &
1129 source="WIREs Comput Mol Sci.", volume="4", pages="15-25", &
1130 year=2014, doi="10.1002/wcms.1159")
1131
1132 CALL add_reference(key=kantorovich2008, &
1133 authors=s2a("L. Kantorovich"), &
1134 title="Generalized Langevin equation for solids. I. Rigorous derivation and main properties", &
1135 source="Phys. Rev. B", volume="78", pages="094304", &
1136 year=2008, doi="10.1103/PhysRevB.78.094304")
1137
1138 CALL add_reference(key=kantorovich2008a, &
1139 authors=s2a("L. Kantorovich", "N. Rompotis"), &
1140 title="Generalized Langevin equation for solids. II. Stochastic boundary "// &
1141 "conditions for nonequilibrium molecular dynamics simulations", &
1142 source="Phys. Rev. B", volume="78", pages="094305", &
1143 year=2008, doi="10.1103/PhysRevB.78.094305")
1144
1145 CALL add_reference(key=niklasson2014, &
1146 authors=s2a("E. Rubensson", "A. Niklasson"), &
1147 title="Interior Eigenvalues from Density Matrix Expansions in "// &
1148 "Quantum Mechanical Molecular Dynamics", &
1149 source="SIAM J. Sci. Comput.", volume="36", pages="B147-B170", &
1150 year=2014, doi="10.1137/130911585")
1151
1152 CALL add_reference(key=borstnik2014, &
1153 authors=s2a("U. Borstnik", "J. VandeVondele", "V. Weber", "J. Hutter"), &
1154 title="Sparse matrix multiplication: The distributed block-compressed sparse row library", &
1155 source="Parallel Comput.", volume="40", pages="47-58", &
1156 year=2014, doi="10.1016/j.parco.2014.03.012")
1157
1158 CALL add_reference(key=rayson2009, &
1159 authors=s2a("M. J. Rayson", "P. R. Briddon"), &
1160 title="Highly efficient method for Kohn-Sham density functional "// &
1161 "calculations of 500-10 000 atom systems", &
1162 source="Phys. Rev. B", volume="80", pages="205104", &
1163 year=2009, doi="10.1103/PhysRevB.80.205104")
1164
1165 CALL add_reference(key=merlot2014, &
1166 authors=s2a("P. Merlot", "R. Izsak", "A. Borgo", &
1167 "T. Kjaergaard", "T. Helgaker", "S. Reine"), &
1168 title="Charge-constrained auxiliary-density-matrix methods for the "// &
1169 "Hartree-Fock exchange contribution", &
1170 source="J. Chem. Phys.", volume="141", pages="094104", &
1171 year=2014, doi="10.1063/1.4894267")
1172
1173 CALL add_reference(key=lin2009, &
1174 authors=s2a("L. Lin", "J. F. Lu", "L. X. Ying", "R. Car", "W. N. E"), &
1175 title="Fast algorithm for extracting the diagonal of the inverse matrix with "// &
1176 "application to the electronic structure analysis of metallic systems", &
1177 source="Commun. Math. Sci.", volume="7", pages="755-777", &
1178 year=2009, doi="10.4310/CMS.2009.v7.n3.a12")
1179
1180 CALL add_reference(key=lin2013, &
1181 authors=s2a("L. Lin", "M. Chen", "C. Yang", "L. He"), &
1182 title="Accelerating atomic orbital-based electronic structure calculation "// &
1183 "via pole expansion and selected inversion", &
1184 source="J. Phys. Condens. Matter", volume="25", pages="295501", &
1185 year=2013, doi="10.1088/0953-8984/25/29/295501")
1186
1187 CALL add_reference(key=lin2016ace, &
1188 authors=s2a("L. Lin"), &
1189 title="Adaptively Compressed Exchange Operator", &
1190 source="J. Chem. Theory Comput.", volume="12", pages="2242-2249", &
1191 year=2016, doi="10.1021/acs.jctc.6b00092")
1192
1193 CALL add_reference(key=delben2015, &
1194 authors=s2a("M. Del Ben", "O. Schuett", "T. Wentz", "P. Messmer", "J. Hutter", "J. VandeVondele"), &
1195 title="Enabling simulation at the fifth rung of DFT: "// &
1196 "Large scale RPA calculations with excellent time to solution", &
1197 source="Comput. Phys. Commun.", volume="187", pages="120-129", &
1198 year=2015, doi="10.1016/j.cpc.2014.10.021")
1199
1200 CALL add_reference(key=souza2002, &
1201 authors=s2a("I. Souza", "J. Iniguez", "D. Vanderbilt"), &
1202 title="First-principles approach to insulators in finite electric fields", &
1203 source="Phys. Rev. Lett.", volume="89", pages="117602", &
1204 year=2002, doi="10.1103/PhysRevLett.89.117602")
1205
1206 CALL add_reference(key=umari2002, &
1207 authors=s2a("P. Umari", "A. Pasquarello"), &
1208 title="Ab initio molecular dynamics in a finite homogeneous electric field", &
1209 source="Phys. Rev. Lett.", volume="89", pages="157602", &
1210 year=2002, doi="10.1103/PhysRevLett.89.157602")
1211
1212 CALL add_reference(key=stengel2009, &
1213 authors=s2a("M. Stengel", "N. A. Spaldin", "D. Vanderbilt"), &
1214 title="Ab initio molecular dynamics in a finite homogeneous electric field "// &
1215 "Electric displacement as the fundamental variable in electronic-structure calculations", &
1216 source="Nat. Phys.", volume="5", pages="304-308", &
1217 year=2009, doi="10.1038/NPHYS1185")
1218
1219 CALL add_reference(key=luber2014, &
1220 authors=s2a("S. Luber", "M. Iannuzzi", "J. Hutter"), &
1221 title="Raman spectra from ab initio molecular dynamics and its "// &
1222 "application to liquid S-methyloxirane", &
1223 source="J. Chem. Phys.", volume="141", pages="094503", &
1224 year=2014, doi="10.1063/1.4894425")
1225
1226 CALL add_reference(key=berghold2011, &
1227 authors=s2a("G. Berghold", "M. Parrinello", "J. Hutter"), &
1228 title="Polarized atomic orbitals for linear scaling methods", &
1229 source="J. Chem. Phys.", volume="116", pages="1800-1810", &
1230 year=2002, doi="10.1063/1.1431270")
1231
1232 CALL add_reference(key=delben2015b, &
1233 authors=s2a("M. Del Ben", "J. Hutter", "J. VandeVondele"), &
1234 title="Forces and stress in second order Moller-Plesset perturbation theory "// &
1235 "for condensed phase systems within the resolution-of-identity "// &
1236 "Gaussian and plane waves approach", &
1237 source="J. Chem. Phys.", volume="143", pages="102803", &
1238 year=2015, doi="10.1063/1.4919238")
1239
1240 CALL add_reference(key=campana2009, &
1241 authors=s2a("C. Campana", "B. Mussard", "T. K. Woo"), &
1242 title="Electrostatic Potential Derived Atomic Charges for "// &
1243 "Periodic Systems Using a Modified Error Functional", &
1244 source="J. Chem. Theory Comput.", volume="5", pages="2866", &
1245 year=2009, doi="10.1021/ct9003405")
1246
1247 CALL add_reference(key=schiffmann2015, &
1248 authors=s2a("F. Schiffmann", "J. VandeVondele"), &
1249 title="Efficient preconditioning of the electronic structure problem in "// &
1250 "large scale ab initio molecular dynamics simulations", &
1251 source="J. Chem. Phys.", volume="142", pages="244117", &
1252 year=2015, doi="10.1063/1.4922988")
1253
1254 CALL add_reference(key=bruck2014, &
1255 authors=s2a("S. Bruck", "M. Calderara", "M. H. Bani-Hashemian", "J. VandeVondele", "M. Luisier"), &
1256 title="Towards ab-initio simulations of nanowire field-effect transistors", &
1257 source="2014 International Workshop on Computational Electronics (IWCE)", &
1258 year=2014, doi="10.1109/IWCE.2014.6865831")
1259
1260 CALL add_reference(key=rappe1992, &
1261 authors=s2a("A. K. Rappe", "C. J. Casewit", "K. S. Colwell", "W. A. Goddard", "W. M. Skiff"), &
1262 title="UFF, a full periodic table force field for molecular mechanics "// &
1263 "and molecular dynamics simulations", &
1264 source="J. Am. Chem. Soc.", volume="114", pages="10024-10035", &
1265 year=1992, doi="10.1021/ja00051a040")
1266
1267 CALL add_reference(key=monkhorst1976, &
1268 authors=s2a("H. J. Monkhorst", "J. D. Pack"), &
1269 title="Special points for Brillouin-zone integrations", &
1270 source="Phys. Rev. B", volume="13", pages="5188-5192", &
1271 year=1976, doi="10.1103/PhysRevB.13.5188")
1272
1273 CALL add_reference(key=macdonald1978, &
1274 authors=s2a("A. H. MacDonald"), &
1275 title="Comment on special points for Brillouin-zone integrations", &
1276 source="Phys. Rev. B", volume="18", pages="5897-5899", &
1277 year=1978, doi="10.1103/PhysRevB.18.5897")
1278
1279 CALL add_reference(key=worlton1972, &
1280 authors=s2a("T. G. Worlton", "J. L. Warren"), &
1281 title="Group-theoretical analysis of lattice vibrations", &
1282 source="Comput. Phys. Commun.", volume="3", pages="88-117", &
1283 year=1972, doi="10.1016/0010-4655(72)90058-6")
1284
1285 CALL add_reference(key=gilbert2008, &
1286 authors=s2a("A. T. B. Gilbert", "N. A. Besley", "P. M. W. Gill"), &
1287 title="Self-consistent field calculations of excited states using the "// &
1288 "maximum overlap method (MOM)", &
1289 source="J. Phys. Chem. A", volume="112", pages="13164-13171", &
1290 year=2008, doi="10.1021/jp801738f")
1291
1292 CALL add_reference(key=barca2018, &
1293 authors=s2a("G. M. J. Barca", "A. T. B. Gilbert", "P. M. W. Gill"), &
1294 title="Simple models for difficult electronic excitations", &
1295 source="J. Chem. Theory Comput.", volume="14", pages="1501-1509", &
1296 year=2018, doi="10.1021/acs.jctc.7b00994")
1297
1298 CALL add_reference(key=schonherr2014, &
1299 authors=s2a("M. Schonherr", "B. Slater", "J. Hutter", "J. VandeVondele"), &
1300 title="Dielectric Properties of Water Ice, the Ice Ih/XI Phase Transition, "// &
1301 "and an Assessment of Density Functional Theory", &
1302 source="J. Phys. Chem. B", volume="118", pages="590-596", &
1303 year=2014, doi="10.1021/jp4103355")
1304
1305 CALL add_reference(key=ceriotti2014, &
1306 authors=s2a("M. Ceriotti", "J. More", "D. E. Manolopoulos"), &
1307 title="i-PI: A Python interface for ab initio path integral molecular dynamics simulations", &
1308 source="Comput. Phys. Commun.", volume="185", pages="1019-1026", &
1309 year=2014, doi="10.1016/j.cpc.2013.10.027")
1310
1311 CALL add_reference(key=banihashemian2016, &
1312 authors=s2a("M. H. Bani-Hashemian", "S. Bruck", "M. Luisier", "J. VandeVondele"), &
1313 title="A generalized Poisson solver for first-principles device simulations", &
1314 source="J. Chem. Phys.", volume="144", pages="044113", &
1315 year=2016, doi="10.1063/1.4940796")
1316
1317 CALL add_reference(key=kapil2016, &
1318 authors=s2a("V. Kapil", "J. VandeVondele", "M. Ceriotti"), &
1319 title="Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps "// &
1320 "in real and imaginary time: Using density functional theory to accelerate wavefunction methods", &
1321 source="J. Chem. Phys.", volume="144", pages="054111", &
1322 year=2016, doi="10.1063/1.4941091")
1323
1324 CALL add_reference(key=heinzmann1976, &
1325 authors=s2a("R. Heinzmann", "R. Ahlrichs"), &
1326 title="Population analysis based on occupation numbers of modified atomic orbitals (MAOs)", &
1327 source="Theoret. Chim. Acta", volume="42", pages="33-45", &
1328 year=1976, doi="10.1007/BF00548289")
1329
1330 CALL add_reference(key=ehrhardt1985, &
1331 authors=s2a("C. Ehrhardt", "R. Ahlrichs"), &
1332 title="Population analysis based on occupation numbers II. Relationship between shared "// &
1333 "electron numbers and bond energies and characterization of hypervalent contributions", &
1334 source="Theoret. Chim. Acta", volume="68", pages="231-245", &
1335 year=1985, doi="10.1007/BF00526774")
1336
1337 CALL add_reference(key=rybkin2016, &
1338 authors=s2a("V. V. Rybkin", "J. VandeVondele"), &
1339 title="Spin-Unrestricted Second-Order Moller-Plesset (MP2) Forces for the Condensed Phase: "// &
1340 "From Molecular Radicals to F-Centers in Solids", &
1341 source="J. Chem. Theory Comput.", volume="12", pages="2214-2223", &
1342 year=2016, doi="10.1021/acs.jctc.6b00015")
1343
1344 CALL add_reference(key=west2006, &
1345 authors=s2a("D. West", "S. K. Estreicher"), &
1346 title="First-Principles Calculations of Vibrational Lifetimes and Decay Channels:"// &
1347 " Hydrogen-Related Modes in Si", &
1348 source="Phys. Rev. Lett.", volume="96", pages="115504", &
1349 year=2006, doi="10.1103/PhysRevLett.96.115504")
1350
1351 CALL add_reference(key=bates2013, &
1352 authors=s2a("J. E. Bates"), &
1353 title="Communication: Random phase approximation renormalized many-body perturbation theory", &
1354 source="J. Chem. Phys.", volume="139", pages="171103", &
1355 year=2013, doi="10.1063/1.4827254")
1356
1357 CALL add_reference(key=andermatt2016, &
1358 authors=s2a("S. Andermatt", "J. Cha", "F. Schiffmann", "J. VandeVondele"), &
1359 title="Combining Linear-Scaling DFT with Subsystem DFT in Born Oppenheimer "// &
1360 "and Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in Solution", &
1361 source="J. Chem. Theory Comput.", volume="12", pages="3214-3227", &
1362 year=2016, doi="10.1021/acs.jctc.6b00398")
1363
1364 CALL add_reference(key=zhu2016, &
1365 authors=s2a("L. Zhu", "M. Amsler", "T. Fuhrer", "B. Schaefer", "S. Faraji", "S. Rostami", &
1366 "S. A. Ghasemi", "A. Sadeghi", "M. Grauzinyte", "C. Wolverton", "S. Goedecker"), &
1367 title="A fingerprint based metric for measuring similarities of crystalline structures", &
1368 source="J. Chem. Phys.", volume="144", pages="034203", &
1369 year=2016, doi="10.1063/1.4940026")
1370
1371 CALL add_reference(key=schuett2016, &
1372 authors=s2a("O. Schuett", "P. Messmer", "J. Hutter", "J. VandeVondele"), &
1373 title="GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory", &
1374 source="Electronic Structure Calculations on Graphics Processing Units", pages="173-190", &
1375 year=2016, doi="10.1002/9781118670712.ch8")
1376
1377 CALL add_reference(key=schran2020a, &
1378 authors=s2a("C. Schran", "J. Behler", "D. Marx"), &
1379 title="Automated Fitting of Neural Network Potentials at Coupled Cluster Accuracy: "// &
1380 "Protonated Water Clusters as Testing Ground", &
1381 source="J. Chem. Theory Comput.", volume="16", pages="88-99", &
1382 year=2020, doi="10.1021/acs.jctc.9b00805")
1383
1384 CALL add_reference(key=schran2020b, &
1385 authors=s2a("C. Schran", "K. Brezina", "O. Marsalek"), &
1386 title="Committee neural network potentials control generalization errors and enable active learning", &
1387 source="J. Chem. Phys.", volume="153", pages="104105", &
1388 year=2020, doi="10.1063/5.0016004")
1389
1390 CALL add_reference(key=behler2007, &
1391 authors=s2a("J. Behler", "M. Parrinello"), &
1392 title="Generalized neural-network representation of high-dimensional potential-energy surfaces", &
1393 source="Phys. Rev. Lett.", volume="98", pages="146401", &
1394 year=2007, doi="10.1103/PhysRevLett.98.146401")
1395
1396 CALL add_reference(key=behler2011, &
1397 authors=s2a("J. Behler"), &
1398 title="Atom-centered symmetry functions for constructing high-dimensional neural network potentials", &
1399 source="J. Chem. Phys.", volume="134", pages="074106", &
1400 year=2011, doi="10.1063/1.3553717")
1401
1402 CALL add_reference(key=lu2004, &
1403 authors=s2a("W. C. Lu", "C. Z. Wang", "M. W. Schmidt", "L. Bytautas", "K. M. Ho", "K. Ruedenberg"), &
1404 title="Molecule intrinsic minimal basis sets. I. Exact resolution of ab initio "// &
1405 "optimized molecular orbitals in terms of deformed atomic minimal-basis orbitals", &
1406 source="J. Chem. Phys.", volume="120", pages="2629-2637", &
1407 year=2004, doi="10.1063/1.1638731")
1408
1409 CALL add_reference(key=migliore2009, &
1410 authors=s2a("A. Migliore"), &
1411 title="Full-electron calculation of effective electronic couplings and excitation energies of charge "// &
1412 "transfer states: Application to hole transfer in DNA stacks ", &
1413 source="J. Chem. Phys.", volume="131", pages="114113", &
1414 year=2009, doi="10.1063/1.3232007")
1415
1416 CALL add_reference(key=mavros2015, &
1417 authors=s2a("M. G. Mavros", "T. Van Voorhis"), &
1418 title="Communication: CDFT-CI couplings can be unreliable when there is fractional charge transfer", &
1419 source="J. Chem. Phys.", volume="143", pages="231102", &
1420 year=2015, doi="10.1063/1.4938103")
1421
1422 CALL add_reference(key=becke1988b, &
1423 authors=s2a("A. D. Becke"), &
1424 title="A multicenter numerical integration scheme for polyatomic molecules", &
1425 source="J. Chem. Phys.", volume="88", pages="2547-2553", &
1426 year=1988, doi="10.1063/1.454033")
1427
1428 CALL add_reference(key=holmberg2017, &
1429 authors=s2a("N. Holmberg", "K. Laasonen"), &
1430 title="Efficient Constrained Density Functional Theory Implementation for Simulation of "// &
1431 "Condensed Phase Electron Transfer Reactions", &
1432 source="J. Chem. Theory Comput.", volume="13", pages="587-601", &
1433 year=2017, doi="10.1021/acs.jctc.6b01085")
1434
1435 CALL add_reference(key=marek2014, &
1436 authors=s2a("A. Marek", "V. Blum", "R. Johanni", "V. Havu", "B. Lang", &
1437 "T. Auckenthaler", "A. Heinecke", "H. Bungartz", "H. Lederer"), &
1438 title="The ELPA library: scalable parallel eigenvalue solutions for "// &
1439 "electronic structure theory and computational science", &
1440 source="J. Phys. Condens. Matter", volume="26", pages="213201", &
1441 year=2014, doi="10.1088/0953-8984/26/21/213201")
1442
1443 CALL add_reference(key=vanvoorhis2015, &
1444 authors=s2a("T. VanVoorhis", "M. Welborn", "J. Chen", "L. Wang"), &
1445 title="Why many semiempirical molecular orbital fail for liquid water and how to fix them", &
1446 source="J. Comput. Chem.", volume="36", pages="934-939", &
1447 year=2015, doi="10.1002/jcc.23887")
1448
1449 CALL add_reference(key=stoychev2016, &
1450 authors=s2a("G. L. Stoychev", "A. A. Auer", "F. Neese"), &
1451 title="Automatic Generation of Auxiliary Basis Sets", &
1452 source="J. Chem. Theory Comput.", volume="13", pages="554-562", &
1453 year=2017, doi="10.1021/acs.jctc.6b01041")
1454
1455 CALL add_reference(key=kondov2007, &
1456 authors=s2a("I. Kondov", "M. Cizek", "C. Benesch", "H. Wang", "M. Thoss"), &
1457 title="Quantum dynamics of photoinduced electron-transfer reactions in dye-semiconductor systems: "// &
1458 "First-principles description and application to coumarin 343-TiO2", &
1459 source="J. Phys. Chem. C", volume="111", pages="11970-11981", &
1460 year=2007, doi="10.1021/jp072217m")
1461
1462 CALL add_reference(key=futera2017, &
1463 authors=s2a("Z. Futera", "J. Blumberger"), &
1464 title="Electronic Couplings for Charge Transfer across Molecule/Metal and "// &
1465 "Molecule/Semiconductor Interfaces: Performance of the Projector Operator-Based Diabatization Approach", &
1466 source="J. Phys. Chem. C", volume="121", pages="19677-19689", &
1467 year=2017, doi="10.1021/acs.jpcc.7b06566")
1468
1469 CALL add_reference(key=bailey2006, &
1470 authors=s2a("A. R. Rocha", "V. M. Garcia-Suarez", "S. Bailey", "C. Lambert", "J. Ferrer", "S. Sanvito"), &
1471 title="Spin and molecular electronics in atomically generated orbital landscapes", &
1472 source="Phys. Rev. B", volume="73", pages="085414", &
1473 year=2006, doi="10.1103/PhysRevB.73.085414")
1474
1475 CALL add_reference(key=papior2017, &
1476 authors=s2a("N. Papior", "N. Lorente", "T. Frederiksen", "A. Garcia", "M. Brandbyge"), &
1477 title="Improvements on non-equilibrium and transport Green function techniques", &
1478 source="Comput. Phys. Commun.", volume="212", pages="8-24", &
1479 year=2017, doi="10.1016/j.cpc.2016.09.022")
1480
1481 CALL add_reference(key=brieuc2016, &
1482 authors=s2a("F. Brieuc", "H. Dammak", "M. Hayoun"), &
1483 title="Quantum thermal Bath for Path Integral Molecular Dynamics Simulation", &
1484 source="J. Chem. Theory Comput.", volume="12", pages="1351-1359", &
1485 year=2016, doi="10.1021/acs.jctc.5b01146")
1486
1487 CALL add_reference(key=huang2011, &
1488 authors=s2a("C. Huang", "M. Pavone", "E. A. Carter"), &
1489 title="Quantum mechanical embedding theory based on a unique embedding potential", &
1490 source="J. Chem. Phys.", volume="134", pages="154110", &
1491 year=2011, doi="10.1063/1.3577516")
1492
1493 CALL add_reference(key=heaton_burgess2007, &
1494 authors=s2a("T. Heaton-Burgess", "F. A. Bulat", "W. T. Yang"), &
1495 title="Optimized effective potentials in finite basis sets", &
1496 source="Phys. Rev. Lett.", volume="98", pages="256401", &
1497 year=2007, doi="10.1103/PhysRevLett.98.256401")
1498
1499 CALL add_reference(key=scheiber2018, &
1500 authors=s2a("H. Scheiber", "Y. Shi", "R. Z. Khaliullin"), &
1501 title="Compact orbitals enable low-cost linear-scaling ab initio "// &
1502 "molecular dynamics for weakly-interacting systems", &
1503 source="J. Chem. Phys.", volume="148", pages="231103", &
1504 year=2018, doi="10.1063/1.5029939")
1505
1506 CALL add_reference(key=schuett2018, &
1507 authors=s2a("O. Schuett", "J. VandeVondele"), &
1508 title="Machine Learning Adaptive Basis Sets for Efficient Large Scale "// &
1509 "Density Functional Theory Simulation", &
1510 source="J. Chem. Theory Comput.", volume="14", pages="4168-4175", &
1511 year=2018, doi="10.1021/acs.jctc.8b00378")
1512
1513 CALL add_reference(key=holmberg2018, &
1514 authors=s2a("N. Holmberg", "K. Laasonen"), &
1515 title="Diabatic model for electrochemical hydrogen evolution based on "// &
1516 "constrained DFT configuration interaction", &
1517 source="J. Chem. Phys.", volume="149", pages="104702", &
1518 year=2018, doi="10.1063/1.5038959")
1519
1520 CALL add_reference(key=togo2018, &
1521 authors=s2a("A. Togo", "I. Tanaka"), &
1522 title="Spglib : a software library for crystal symmetry search", &
1523 source="arXiv", pages="1808.01590", &
1524 year=2018)
1525
1526 CALL add_reference(key=staub2019, &
1527 authors=s2a("R. Staub", "M. Iannuzzi", "R. Z. Khaliullin", "S. N. Steinmann"), &
1528 title="Energy Decomposition Analysis for Metal Surface-Adsorbate Interactions "// &
1529 "by Block Localized Wave Functions", &
1530 source="J. Chem. Theory Comput.", volume="15", pages="265-275", &
1531 year=2019, doi="10.1021/acs.jctc.8b00957")
1532
1533 CALL add_reference(key=clabaut2020, &
1534 authors=s2a("P. Clabaut", "P. Fleurat-Lessard", "C. Michel", "S. N. Steinmann"), &
1535 title="Ten Facets, One Force Field: The GAL19 Force Field for Water-Noble Metal Interfaces", &
1536 source="J. Chem. Theory Comput.", volume="16", pages="4565-4578", &
1537 year=2020, doi="10.1021/acs.jctc.0c00091")
1538
1539 CALL add_reference(key=clabaut2021, &
1540 authors=s2a("P. Clabaut"), &
1541 title="Solvation and adsorptions at the solid/water interface: Developments and applications", &
1542 source=é"Ph.D. thesis at Universit de Lyon", &
1543 year=2021)
1544
1545 CALL add_reference(key=richters2018, &
1546 authors=s2a("D. Richters", "M. Lass", "A. Walther", "C. Plessl", ü"T. D. Khne"), &
1547 title="A General Algorithm to Calculate the Inverse Principal p-th Root of "// &
1548 "Symmetric Positive Definite Matrices", &
1549 source="Commun. Comput. Phys.", volume="25", pages="564-585", &
1550 year=2018, doi="10.4208/cicp.OA-2018-0053")
1551
1552 CALL add_reference(key=kruse2012, &
1553 authors=s2a("H. Kruse", "S. Grimme"), &
1554 title="A geometrical correction for the inter- and intra-molecular basis set superposition error "// &
1555 "in Hartree-Fock and density functional theory calculations for large systems", &
1556 source="J. Chem. Phys.", volume="136", pages="154101", &
1557 year=2012, doi="10.1063/1.3700154")
1558
1559 CALL add_reference(key=ren2011, &
1560 authors=s2a("X. Ren", "A. Tkatchenko", "P. Rinke", "M. Scheffler"), &
1561 title="Beyond the Random-Phase Approximation for the Electron Correlation Energy: "// &
1562 "The Importance of Single Excitations", &
1563 source="Phys. Rev. Lett.", volume="106", pages="153003", &
1564 year=2011, doi="10.1103/PhysRevLett.106.153003")
1565
1566 CALL add_reference(key=ren2013, &
1567 authors=s2a("X. Ren", "P. Rinke", "G. Scuseria", "M. Scheffler"), &
1568 title="Renormalized second-order perturbation theory for the electron correlation energy: "// &
1569 "Concept, implementation, and benchmarks", &
1570 source="Phys. Rev. B", volume="88", pages="035120", &
1571 year=2013, doi="10.1103/PhysRevB.88.035120")
1572
1573 CALL add_reference(key=martin2003, &
1574 authors=s2a("R. L. Martin"), &
1575 title="Natural transition orbitals", &
1576 source="J. Chem. Phys.", volume="118", pages="4775-4777", &
1577 year=2003, doi="10.1063/1.1558471")
1578
1579 CALL add_reference(key=cohen2000, &
1580 authors=s2a("M. H. Cohen", "D. Frydel", "K. Burke", "E. Engel"), &
1581 title="Total energy density as an interpretative tool", &
1582 source="J. Chem. Phys.", volume="113", pages="2990", &
1583 year=2000, doi="10.1063/1.1286805")
1584
1585 CALL add_reference(key=rogers2002, &
1586 authors=s2a("C. L. Rogers", "A. M. Rappe"), &
1587 title="Geometric formulation of quantum stress fields", &
1588 source="Phys. Rev. B", volume="65", pages="224117", &
1589 year=2002, doi="10.1103/PhysRevB.65.224117")
1590
1591 CALL add_reference(key=filippetti2000, &
1592 authors=s2a("A. Filippetti", "V. Fiorentini"), &
1593 title="Theory and applications of the stress density", &
1594 source="Phys. Rev. B", volume="61", pages="8433", &
1595 year=2000, doi="10.1103/PhysRevB.61.8433")
1596
1597 CALL add_reference(key=limpanuparb2011, &
1598 authors=s2a("T. Limpanuparb", "P. M. W. Gill"), &
1599 title="Resolutions of the Coulomb Operator: V. The Long-Range Ewald Operator", &
1600 source="J. Chem. Theory Comput.", volume="7", pages="2353-2357", &
1601 year=2011, doi="10.1021/ct200305n")
1602
1603 CALL add_reference(key=yin2017, &
1604 authors=s2a("W. Yin", "M. Krack", "X. Li", "L. Chen", "L. Liu"), &
1605 title="Periodic continuum solvation model integrated with "// &
1606 "first-principles calculations for solid surfaces", &
1607 source="Prog. Nat. Sci.", volume="27", pages="283-288", &
1608 year=2017, doi="10.1016/j.pnsc.2017.03.003")
1609
1610 CALL add_reference(key=goerigk2017, &
1611 authors=s2a("L. Goerigk", "A. Hansen", "C. Bauer", &
1612 "S. Ehrlich", "A. Najibi", "S. Grimme"), &
1613 title="A look at the density functional theory zoo with the advanced GMTKN55 database for "// &
1614 "general main group thermochemistry, kinetics and noncovalent interactions", &
1615 source="Phys. Chem. Chem. Phys.", volume="19", pages="32184-32215", &
1616 year=2017, doi="10.1039/C7CP04913G")
1617
1618 CALL add_reference(key=wilhelm2016a, &
1619 authors=s2a("J. Wilhelm", "M. Del Ben", "J. Hutter"), &
1620 title="GW in the Gaussian and plane waves scheme with application to linear acenes", &
1621 source="J. Chem. Theory Comput.", volume="12", pages="3623-3635", &
1622 year=2016, doi="10.1021/acs.jctc.6b00380")
1623
1624 CALL add_reference(key=wilhelm2016b, &
1625 authors=s2a("J. Wilhelm", "P. Seewald", "M. Del Ben", "J. Hutter"), &
1626 title="Large-Scale Cubic-Scaling Random Phase Approximation Correlation", &
1627 source="J. Chem. Theory Comput.", volume="12", pages="5851-5859", &
1628 year=2016, doi="10.1021/acs.jctc.6b00840")
1629
1630 CALL add_reference(key=wilhelm2017, &
1631 authors=s2a("J. Wilhelm", "J. Hutter"), &
1632 title="Periodic GW calculations in the Gaussian and plane-waves scheme", &
1633 source="Phys. Rev. B", volume="95", pages="235123", &
1634 year=2017, doi="10.1103/PhysRevB.95.235123")
1635
1636 CALL add_reference(key=wilhelm2018, &
1637 authors=s2a("J. Wilhelm", "D. Golze", "L. Talirz", "J. Hutter", "C. A. Pignedoli"), &
1638 title="Toward GW calculations on thousands of atoms", &
1639 source="J. Phys. Chem. Lett.", volume="9", pages="306-312", &
1640 year=2018, doi="10.1021/acs.jpclett.7b02740")
1641
1642 CALL add_reference(key=wilhelm2021, &
1643 authors=s2a("J. Wilhelm", "P. Seewald", "D. Golze"), &
1644 title="Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene Nanosheets", &
1645 source="J. Chem. Theory Comput.", volume="9", pages="1662-1677", &
1646 year=2021, doi="10.1021/acs.jctc.0c01282")
1647
1648 CALL add_reference(key=lass2018, &
1649 authors=s2a("M. Lass", "S. Mohr", "H. Wiebeler", ü"T. D. Khne", "C. Plessl"), &
1650 title="A Massively Parallel Algorithm for the Approximate Calculation of "// &
1651 "Inverse P-Th Roots of Large Sparse Matrices", &
1652 source="Proceedings of the Platform for Advanced Scientific Computing (PASC) Conference", &
1653 year=2018, doi="10.1145/3218176.3218231")
1654
1655 CALL add_reference(key=cp2kqs2020, &
1656 authors=s2a(ü"T. D. Khne", "M. Iannuzzi", "M. Del Ben", "V. V. Rybkin", &
1657 "P. Seewald", "F. Stein", "T. Laino", "R. Z. Khaliullin", &
1658 ü"O. Schtt", "F. Schiffmann", "D. Golze", "J. Wilhelm", &
1659 "S. Chulkov", "M. H. Bani-Hashemian", "V. Weber", &
1660 "U. Borstnik", "M. Taillefumier", "A. S. Jakobovits", &
1661 "A. Lazzaro", "H. Pabst", ü"T. Mller", "R. Schade", "M. Guidon", &
1662 "S. Andermatt", "N. Holmberg", "G. K. Schenter", "A. Hehn", &
1663 "A. Bussy", "F. Belleflamme", "G. Tabacchi", öß"A. Gl", &
1664 "M. Lass", "I. Bethune", "C. J. Mundy", "C. Plessl", &
1665 "M. Watkins", "J. VandeVondele", "M. Krack", "J. Hutter"), &
1666 title="CP2K: An electronic structure and molecular dynamics software package - Quickstep: "// &
1667 "Efficient and accurate electronic structure calculations", &
1668 source="J. Chem. Phys.", volume="152", pages="194103", &
1669 year=2020, doi="10.1063/5.0007045", citation_key=ü"Khne2020")
1670
1671 CALL add_reference(key=kuhneheskeprodan2020, &
1672 authors=s2a(ü"T. D. Khne", "J. Heske", "E. Prodan"), &
1673 title="Disordered crystals from first principles. II: Transport coefficients", &
1674 source="Ann. Phys.", volume="421", pages="168290", &
1675 year=2020, doi="10.1016/j.aop.2020.168290", citation_key=ü"Khne2020a")
1676
1677 CALL add_reference(key=iannuzzi2026, &
1678 authors=s2a("M. Iannuzzi", "J. Wilhelm", "F. Stein", "A. Bussy", &
1679 "H. Elgabarty", "D. Golze", "A. Hehn", "M. Graml", &
1680 "S. Marek", ö"B. Sertcan Gkmen", "C. Schran", "H. Forbert", &
1681 "R. Z. Khaliullin", "A. Kozhevnikov", "M. Taillefumier", &
1682 "R. Meli", "V. V. Rybkin", "M. Brehm", "R. Schade", ü"O. Schtt", &
1683 "J. V. Pototschnig", "H. Mirhosseini", ü"A. Knpfer", "D. Marx", &
1684 "M. Krack", "J. Hutter", ü"T. D. Khne"), &
1685 title="The CP2K Program Package Made Simple", &
1686 source="J. Phys. Chem. B", volume="130", pages="1237-1310", &
1687 year=2026, doi="10.1021/acs.jpcb.5c05851")
1688
1689 CALL add_reference(key=rycroft2009, &
1690 authors=s2a("C. H. Rycroft"), &
1691 title="VORO++: A three-dimensional Voronoi cell library in C++", &
1692 source="Chaos", volume="19", pages="041111", &
1693 year=2009, doi="10.1063/1.3215722")
1694
1695 CALL add_reference(key=thomas2015, &
1696 authors=s2a("M. Thomas", "M. Brehm", "B. Kirchner"), &
1697 title="Voronoi dipole moments for the simulation of bulk phase vibrational spectra", &
1698 source="Phys. Chem. Chem. Phys.", volume="17", pages="3207-3213", &
1699 year=2015, doi="10.1039/C4CP05272B")
1700
1701 CALL add_reference(key=brehm2018, &
1702 authors=s2a("M. Brehm", "M. Thomas"), &
1703 title="An Efficient Lossless Compression Algorithm for Trajectories of "// &
1704 "Atom Positions and Volumetric Data", &
1705 source="J. Chem. Inf. Model.", volume="58", pages="2092-2107", &
1706 year=2018, doi="10.1021/acs.jcim.8b00501")
1707
1708 CALL add_reference(key=brehm2020, &
1709 authors=s2a("M. Brehm", "M. Thomas", "S. Gehrke", "B. Kirchner"), &
1710 title="TRAVIS - A free analyzer for trajectories from molecular simulation", &
1711 source="J. Chem. Phys.", volume="152", pages="164105", &
1712 year=2020, doi="10.1063/5.0005078")
1713
1714 CALL add_reference(key=shigeta2001, &
1715 authors=s2a("Y. Shigeta", "A. M. Ferreira", "V. G. Zakrzewski", "J. V. Ortiz"), &
1716 title=–"Electron propagator calculations with KohnSham reference states", &
1717 source="Int. J. Quantum Chem.", volume="85", pages="411-420", &
1718 year=2001, doi="10.1002/qua.1543")
1719
1720 CALL add_reference(key=bussy2021a, &
1721 authors=s2a("A. Bussy", "J. Hutter"), &
1722 title="Efficient and low-scaling linear-response time-dependent density "// &
1723 "functional theory implementation for core-level spectroscopy of large and periodic systems", &
1724 source="Phys. Chem. Chem. Phys.", volume="23", pages="4736-4746", &
1725 year=2021, doi="10.1039/D0CP06164F")
1726
1727 CALL add_reference(key=bussy2021b, &
1728 authors=s2a("A. Bussy", "J. Hutter"), &
1729 title="First-principles correction scheme for linear-response time-dependent density "// &
1730 "functional theory calculations of core electronic states", &
1731 source="J. Chem. Phys.", volume="155", pages="034108", &
1732 year=2021, doi="10.1063/5.0058124")
1733
1734 CALL add_reference(key=bussy2023, &
1735 authors=s2a("A. Bussy", "O. Schuett", "J. Hutter"), &
1736 title="Sparse tensor based nuclear gradients for periodic Hartree-Fock and "// &
1737 "low-scaling correlated wave function methods in the CP2K software package: "// &
1738 "A massively parallel and GPU accelerated implementation.", &
1739 source="J. Chem. Phys.", volume="158", pages="164109", &
1740 year=2023, doi="10.1063/5.0144493")
1741
1742 CALL add_reference(key=bussy2024, &
1743 authors=s2a("A. Bussy", "J. Hutter"), &
1744 title=–"Efficient periodic resolution-of-the-identity HartreeFock exchange "// &
1745 "method with k-point sampling and Gaussian basis sets", &
1746 source="J. Chem. Phys.", volume="160", pages="064116", &
1747 year=2024, doi="10.1063/5.0189659")
1748
1749 CALL add_reference(key=heinecke2016, &
1750 authors=s2a("A. Heinecke", "G. Henry", "M. Hutchinson", "H. Pabst"), &
1751 title="LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Generation", &
1752 source="Proceedings of Intl. Supercomputing Conference", pages="981-991", &
1753 year=2016, doi="10.1109/SC.2016.83")
1754
1755 CALL add_reference(key=brehm2021, &
1756 authors=s2a("M. Brehm", "M. Thomas"), &
1757 title="Optimized Atomic Partial Charges and Radii Defined by "// &
1758 "Radical Voronoi Tessellation of Bulk Phase Simulations", &
1759 source="Molecules", volume="26", pages="1875", &
1760 year=2021, doi="10.3390/molecules26071875")
1761
1762 CALL add_reference(key=ditler2021, &
1763 authors=s2a("E. Ditler", "C. Kumar", "S. Luber"), &
1764 title="Analytic calculation and analysis of atomic polar tensors for molecules "// &
1765 "and materials using the Gaussian and plane waves approach", &
1766 source="J. Chem. Phys.", volume="154", pages="104121", &
1767 year=2021, doi="10.1063/5.0041056")
1768
1769 CALL add_reference(key=ditler2022, &
1770 authors=s2a("E. Ditler", "T. Zimmermann", "C. Kumar", "S. Luber"), &
1771 title="Implementation of Nuclear Velocity Perturbation and Magnetic Field "// &
1772 "Perturbation Theory in CP2K and Their Application to Vibrational Circular Dichroism", &
1773 source="J. Chem. Theory Comput.", volume="18", pages="2448-2461", &
1774 year=2022, doi="10.1021/acs.jctc.2c00006")
1775
1776 CALL add_reference(key=mattiat2019, &
1777 authors=s2a("J. Mattiat", "S. Luber"), &
1778 title="Vibrational (resonance) Raman optical activity with "// &
1779 "real time time dependent density functional theory", &
1780 source="J. Chem. Phys.", volume="151", pages="234110", &
1781 year=2019, doi="10.1063/1.5132294")
1782
1783 CALL add_reference(key=mattiat2022, &
1784 authors=s2a("J. Mattiat", "S. Luber"), &
1785 title="Comparison of Length, Velocity, and Symmetric Gauges for the Calculation of "// &
1786 "Absorption and Electric Circular Dichroism Spectra with "// &
1787 "Real-Time Time-Dependent Density Functional Theory", &
1788 source="J. Chem. Theory Comput.", volume="18", pages="5513-5526", &
1789 year=2022, doi="10.1021/acs.jctc.2c00644")
1790
1791 CALL add_reference(key=belleflamme2023, &
1792 authors=s2a("F. Belleflamme", "A. Hehn", "M. Iannuzzi", "J. Hutter"), &
1793 title="A variational formulation of the Harris functional as a correction to "// &
1794 –"approximate KohnSham density functional theory", &
1795 source="J. Chem. Phys.", volume="158", pages="054111", &
1796 year=2023, doi="10.1063/5.0122671")
1797
1798 CALL add_reference(key=knizia2013, &
1799 authors=s2a("G. Knizia"), &
1800 title="Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts", &
1801 source="J. Chem. Theory Comput.", volume="9", pages="4834-4843", &
1802 year=2013, doi="10.1021/ct400687b")
1803
1804 CALL add_reference(key=musaelian2023, &
1805 authors=s2a("A. Musaelian", "S. Batzner", "A. Johansson", &
1806 "L. Sun", "C. J. Owen", "M. Kornbluth", "B. Kozinsky"), &
1807 title="Learning local equivariant representations for large-scale atomistic dynamics", &
1808 source="Nat. Commun.", volume="14", pages="579", &
1809 year=2023, doi="10.1038/s41467-023-36329-y")
1810
1811 CALL add_reference(key=eriksen2020, &
1812 authors=s2a("J. J. Eriksen"), &
1813 title="Mean-Field density matrix decompositions", &
1814 source="J. Chem. Phys.", volume="153", pages="214109", &
1815 year=2020, doi="10.1063/5.0030764")
1816
1817 CALL add_reference(key=graml2024, &
1818 authors=s2a("M. Graml", "K. Zollner", &
1819 óé"D. Hernangmez-Prez", "P. E. Faria Junior", "J. Wilhelm"), &
1820 title="Low-scaling GW algorithm applied to twisted transition-metal dichalcogenide heterobilayers", &
1821 source="J. Chem. Theory Comput.", volume="20", pages="2202-2208", &
1822 year=2024, doi="10.1021/acs.jctc.3c01230")
1823
1824 CALL add_reference(key=wang2018, &
1825 authors=s2a("H. Wang", "L. Zhang", "J. Han", "W. E"), &
1826 title="DeePMD-kit: A Deep Learning Package for Many-body Potential Energy "// &
1827 "Representation and Molecular Dynamics", &
1828 source="Comput. Phys. Commun.", volume="228", pages=" 178-184", &
1829 year=2018, doi="10.1016/j.cpc.2018.03.016")
1830
1831 CALL add_reference(key=zeng2023, &
1832 authors=s2a("J. Zeng", "D. Zhang", "D. Lu", "P. Mo", "Z. Li", &
1833 "Y. Chen", "M. Rynik", "L. Huang", "Z. Li", "S. Shi", &
1834 "Y. Wang", "H. Ye", "P. Tuo", "J. Yang", "Y. Ding", &
1835 "Y. Li", "D. Tisi", "Q. Zeng", "H. Bao", "Y. Xia", &
1836 "J. Huang", "K. Muraoka", "Y. Wang", "J. Chang", "F. Yuan", &
1837 "S. L. Bore", "C. Cai", "Y. Lin", "B. Wang", "J. Xu", &
1838 "J. Zhu", "C. Luo", "Y. Zhang", "R. E. A. Goodall", &
1839 "W. Liang", "A. K. Singh", "S. Yao", "J. Zhang", &
1840 "R. Wentzcovitch", "J. Han", "J. Liu", "W. Jia", "D. M. York", &
1841 "W. E", "R. Car", "L. Zhang", "H. Wang"), &
1842 title="DeePMD-kit v2: A software package for deep potential models", &
1843 source="J. Chem. Phys.", volume="159", pages="054801", &
1844 year=2023, doi="10.1063/5.0155600")
1845
1846 CALL add_reference(key=solca2024, &
1847 authors=s2a(à"R. Solc", "M. Simberg", "R. Meli", &
1848 "A. Invernizzi", "A. Reverdell", "J. Biddiscombe"), &
1849 title="DLA-Future: A Task-Based Linear Algebra Library "// &
1850  "Which Provides aGPU-Enabled Distributed Eigensolver", &
1851 source="Asynchronous Many-Task Systems and Applications (WAMTA2024)", &
1852 year=2024, doi="10.1007/978-3-031-61763-8_13")
1853
1854 CALL add_reference(key=caldeweyher2017, &
1855 authors=s2a("E. Caldeweyher", "C. Bannwarth", "S. Grimme"), &
1856 title="Extension of the D3 dispersion coefficient model", &
1857 source="J. Chem. Phys.", volume="147", pages="034112", &
1858 year=2017, doi="10.1063/1.4993215")
1859
1860 CALL add_reference(key=caldeweyher2019, &
1861 authors=s2a("E. Caldeweyher", "S. Ehlert", "A. Hansen", "H. Neugebauer", &
1862 "S. Spicher", "C. Bannwarth", "S. Grimme"), &
1863 title="A generally applicable atomic-charge dependent London dispersion correction", &
1864 source="J. Chem. Phys.", volume="150", pages="154122", &
1865 year=2019, doi="10.1063/1.5090222")
1866
1867 CALL add_reference(key=caldeweyher2020, &
1868 authors=s2a("E. Caldeweyher", "J. M. Mewes", "S. Ehlert", "S. Grimme"), &
1869 title="Extension and evaluation of the D4 London-dispersion model for periodic systems", &
1870 source="Phys. Chem. Chem. Phys.", volume="22", pages="8499-8512", &
1871 year=2020, doi="10.1039/d0cp00502a")
1872
1873 CALL add_reference(key=wittmann2024, &
1874 authors=s2a("L. Wittmann", "I. Gordiy", "M. Friede", &
1875 "B. Helmich-Paris", "S. Grimme", "A. Hansen", "M. Bursch"), &
1876 title="Extension of the D3 and D4 London dispersion corrections to the full actinides series", &
1877 source="Phys. Chem. Chem. Phys.", volume="26", pages="21379-21394", &
1878 year=2024, doi="10.1039/d4cp01514b")
1879
1880 CALL add_reference(key=freeman1977, &
1881 authors=s2a("D. L. Freeman"), &
1882 title="Coupled-cluster expansion applied to the electron gas: Inclusion of ring and exchange effects", &
1883 source="Phys. Rev. B", volume="15", pages="5512", &
1884 year=1977, doi="10.1103/PhysRevB.15.5512")
1885
1886 CALL add_reference(key=gruneis2009, &
1887 authors=s2a("A. Grueneis", "M. Marsman", "J. Harl", &
1888 "L. Schimka", "G. Kresse"), &
1889 title="Making the random phase approximation to electronic correlation accurate", &
1890 source="J. Chem. Phys.", volume="131", pages="154115", &
1891 year=2009, doi="10.1063/1.3250347")
1892
1893 CALL add_reference(key=stein2022, &
1894 authors=s2a("F. Stein", "J. Hutter"), &
1895 title="Double-hybrid density functionals for the condensed phase: "// &
1896 "Gradients, stress tensor, and auxiliary-density matrix method acceleration", &
1897 source="J. Chem. Phys.", volume="156", pages="024120", &
1898 year=2022, doi="10.1063/5.0082327")
1899
1900 CALL add_reference(key=stein2024, &
1901 authors=s2a("F. Stein", "J. Hutter"), &
1902 title="Massively parallel implementation of gradients within the random phase approximation: "// &
1903 "Application to the polymorphs of benzene", &
1904 source="J. Chem. Phys.", volume="160", pages="024120", &
1905 year=2024, doi="10.1063/5.0180704")
1906
1907 CALL add_reference(key=blase2018, &
1908 authors=s2a("X. Blase", "I. Duchemin", "D. Jacquemin"), &
1909 title="The Bethe-Salpeter equation in chemistry: relations with TD-DFT, applications and challenges", &
1910 source="Chem. Soc. Rev.", volume="47", pages="1022-1043", &
1911 year=2018, doi="10.1039/c7cs00049a")
1912
1913 CALL add_reference(key=blase2020, &
1914 authors=s2a("X. Blase", "I. Duchemin", "D. Jacquemin", "P. Loos"), &
1915 title=–"The BetheSalpeter Equation Formalism: From Physics to Chemistry", &
1916 source="J. Phys. Chem. Lett", volume="11", pages="7371-7382", &
1917 year=2020, doi="10.1021/acs.jpclett.0c01875")
1918
1919 CALL add_reference(key=bruneval2015, &
1920 authors=s2a("F. Bruneval", "S. M. Hamed", "J. B. Neaton"), &
1921 title="A systematic benchmark of the ab initio Bethe-Salpeter equation approach for "// &
1922 "low-lying optical excitations of small organic molecules", &
1923 source="J. Chem. Phys.", volume="142", pages="244101", &
1924 year=2015, doi="10.1063/1.4922489")
1925
1926 CALL add_reference(key=golze2019, &
1927 authors=s2a("D. Golze", "M. Dvorak", "P. Rinke"), &
1928 title="The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy", &
1929 source="Front. Chem.", volume="7", pages="377", &
1930 year=2019, doi="10.3389/fchem.2019.00377")
1931
1932 CALL add_reference(key=gui2018, &
1933 authors=s2a("X. Gui", "C. Holzer", "W. Klopper"), &
1934 title="Accuracy Assessment of GW Starting Points for Calculating "// &
1935 "Molecular Excitation Energies Using the Bethe-Salpeter Formalism", &
1936 source="J. Chem. Theory Comput.", volume="14", pages="2127-2136", &
1937 year=2018, doi="10.1021/acs.jctc.8b00014")
1938
1939 CALL add_reference(key=jacquemin2017, &
1940 authors=s2a("D. Jacquemin", "I. Duchemin", "X. Blase"), &
1941 title="Is the Bethe-Salpeter Formalism Accurate for Excitation Energies? "// &
1942 "Comparisons with TD-DFT, CASPT2, and EOM-CCSD", &
1943 source="J. Phys. Chem. Lett.", volume="8", pages="1524-1529", &
1944 year=2017, doi="10.1021/acs.jpclett.7b00381")
1945
1946 CALL add_reference(key=liu2020, &
1947 authors=s2a("C. Liu", "J. Kloppenburg", "Y. Yao", "X. Ren", "H. Appel", &
1948 "Y. Kanai", "V. Blum"), &
1949 title="All-electron ab initio Bethe-Salpeter equation approach to "// &
1950 "neutral excitations in molecules with numeric atom-centered orbitals", &
1951 source="J. Chem. Phys.", volume="152", pages="044105", &
1952 year=2020, doi="10.1063/1.5123290")
1953
1954 CALL add_reference(key=sander2015, &
1955 authors=s2a("T. Sander", "E. Maggio", "G. Kresse"), &
1956 title="Beyond the Tamm-Dancoff approximation for extended systems using exact diagonalization", &
1957 source="Phys. Rev. B", volume="92", pages="045209", &
1958 year=2015, doi="10.1103/PhysRevB.92.045209")
1959
1960 CALL add_reference(key=schreiber2008, &
1961 authors=s2a("M. Schreiber", "M. R. Silva-Junior", "S. P. A. Sauer", "W. Thiel"), &
1962 title="Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3", &
1963 source="J. Chem. Phys.", volume="128", pages="134110", &
1964 year=2008, doi="10.1063/1.2889385")
1965
1966 CALL add_reference(key=vansetten2015, &
1967 authors=s2a("M. J. van Setten", "F. Caruso", "S. Sharifzadeh", "X. Ren", "M. Scheffler", &
1968 "F. Liu", "J. Lischner", "L. Lin", "J. R. Deslippe", "S. G. Louie", "C. Yang", &
1969 "F. Weigend", "J. B. Neaton", "F. Evers", "P. Rinke"), &
1970 title="GW100: Benchmarking G0W0 for Molecular Systems", &
1971 source="J. Chem. Theory Comput.", volume="11", pages="5665-5687", &
1972 year=2015, doi="10.1021/acs.jctc.5b00453")
1973
1974 CALL add_reference(key=setyawan2010, &
1975 authors=s2a("W. Setyawan", "S. Curtarolo"), &
1976 title="High-throughput electronic band structure calculations: Challenges and tools", &
1977 source="Comput. Mater. Sci.", volume="49", pages="299-312", &
1978 year=2010, doi="10.1016/j.commatsci.2010.05.010")
1979
1980 CALL add_reference(key=ahart2024, &
1981 authors=s2a("C. Ahart", "S. Chulkov", "C. Cucinotta"), &
1982 title="Enabling Ab Initio Molecular Dynamics under Bias: The CP2K+SMEAGOL Interface "// &
1983 "for Integrating Density Functional Theory and Non-Equilibrium Green Functions", &
1984 source="J. Chem. Theory Comput.", volume="20", pages="6772-6780", &
1985 year=2024, doi="10.1021/acs.jctc.4c00371")
1986
1987 CALL add_reference(key=knysh2024, &
1988 authors=s2a("I. Knysh", "F. Lipparini", "A. Blondel", "I. Duchemin", "X. Blase", &
1989 "P.-F. Loos", "D. Jacquemin"), &
1990 title="Reference CC3 Excitation Energies for Organic Chromophores: "// &
1991 "Benchmarking TD-DFT, BSE/GW, and Wave Function Methods", &
1992 source="J. Chem. Theory Comput.", volume="20", pages="8152-8174", &
1993 year=2024, doi="10.1021/acs.jctc.4c00906")
1994
1995 CALL add_reference(key=schambeck2024, &
1996 authors=s2a("M. Schambeck", "D. Golze", "J. Wilhelm"), &
1997 title="Solving multipole challenges in the GW 100 benchmark enables precise low-scaling GW calculations", &
1998 source="Phys. Rev. B", volume="110", pages="125146", &
1999 year=2024, doi="10.1103/PhysRevB.110.125146")
2000
2001 CALL add_reference(key=pracht2019, &
2002 authors=s2a("P. Pracht", "E. Caldeweyher", "S. Ehlert", "S. Grimme"), &
2003 title="A Robust Non-Self-Consistent Tight-Binding Quantum Chemistry Method for large Molecules", &
2004 source="ChemRxiv", volume="", pages="", &
2005 year=2019, doi="10.26434/chemrxiv.8326202.v1")
2006
2007 CALL add_reference(key=mewes2018, &
2008 authors=s2a("S. Mewes", "F. Plasser", "A. Krylov", "A. Dreuw"), &
2009 title="Benchmarking Excited-State Calculations Using Exciton Properties", &
2010 source="J. Chem. Theory Comput.", volume="14", pages="710-725", &
2011 year=2018, doi="10.1021/acs.jctc.7b01145 ")
2012
2013 CALL add_reference(key=hehn2022, &
2014 authors=s2a("A. Hehn", "B. Sertcan", "F. Belleflamme", "S.K. Chulkov", "M. B. Watkins", "J. Hutter"), &
2015 title="Excited-State Properties for Extended Systems: Efficient Hybrid Density Functional Methods", &
2016 source="J. Chem. Theory Comput.", volume="18", pages="4186-4202", &
2017 year=2022, doi="10.1021/acs.jctc.2c00144")
2018
2019 CALL add_reference(key=hehn2024, &
2020 authors=s2a("A. Hehn", "B. Sertcan", "F. Belleflamme", "S.K. Chulkov", "M. B. Watkins", "J. Hutter"), &
2021 title="Correction to 'Excited-State Properties for Extended Systems: Efficient Hybrid Density Functional Methods'", &
2022 source="J. Chem. Theory Comput.", volume="20", pages="4949-4949", &
2023 year=2024, doi="10.1021/acs.jctc.4c00604")
2024
2025 CALL add_reference(key=sertcan2024, &
2026 authors=s2a("B. Sertcan-Gokmen", "J. Hutter", "A. Hehn"), &
2027 title="Excited-State Forces with the Gaussian and Augmented Plane Wave Method "// &
2028 –"for the TammDancoff Approximation of Time-Dependent Density Functional Theory", &
2029 source="J. Chem. Theory Comput.", volume="20", pages="8494-8504", &
2030 year=2024, doi="10.1021/acs.jctc.4c00614")
2031
2032 CALL add_reference(key=drautz2019, &
2033 authors=s2a("R. Drautz"), &
2034 title="Atomic cluster expansion for accurate and transferable interatomic potentials", &
2035 source="Phys. Rev. B", volume="99", pages="014104", &
2036 year=2019, doi="10.1103/PhysRevB.99.014104")
2037
2038 CALL add_reference(key=lysogorskiy2021, &
2039 authors=s2a("Y. Lysogorskiy", "C. van der Ooord", "A. Bochkarev", "S. Menon", &
2040 "M. Rinaldi", "T. Hammerschmidt", "M. Mrovec", "A. Thompson", "G. Csanyi", &
2041 "C. Ortner", "R. Drautz"), &
2042 title="Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon", &
2043 source="npj Comput. Mater.", volume="7", pages="97", &
2044 year=2021, doi="10.1038/s41524-021-00559-9")
2045
2046 CALL add_reference(key=bochkarev2024, &
2047 authors=s2a("A. Bochkarev", "Y. Lysogorskiy", "R. Drautz"), &
2048 title="Graph Atomic Cluster Expansion for semilocal interactions beyond equivariant message passing", &
2049 source="Phys. Rev. X", volume="14", pages="021036", &
2050 year=2024, doi="10.1103/PhysRevX.14.021036")
2051
2052 CALL add_reference(key=vazdacruz2021, &
2053 authors=s2a("V. Vaz da Cruz", "S. Eckert", "A. Fohlisch"), &
2054 title="TD-DFT simulations of K-edge resonant inelastic X-ray scattering within "// &
2055 "the restricted subspace approximation", &
2056 source="Phys. Chem. Chem. Phys.", volume="23", pages="1835-1848", &
2057 year=2021, doi="10.1039/d0cp04726k")
2058
2059 CALL add_reference(key=shiga2022, &
2060 authors=s2a("M. Shiga"), &
2061 title="Path integral Brownian chain molecular dynamics: A simple approximation "// &
2062 "of quantum vibrational dynamics", &
2063 source="J. Comput. Chem.", volume="43", pages="1864-1879", &
2064 year=2022, doi="10.1002/jcc.26989")
2065
2066 CALL add_reference(key=chen2025, &
2067 authors=s2a("Z. Chen", "Y. Yang"), &
2068 title="Periodic Constrained Nuclear-Electronic Orbital Density Functional Theory for "// &
2069 "Nuclear Quantum Effects: Method Development and Application to Hydrogen Adsorption on Pt(111)", &
2070 source="J. Chem. Theory Comput.", volume="21", pages="7865-7877", &
2071 year=2025, doi="10.1021/acs.jctc.5c00837")
2072
2073 CALL add_reference(key=hernandez2025, &
2074 authors=s2a("L. I. Hernandez-Segura", "S. Luber"), &
2075 title="Spin-Flip TDDFT within the Sternheimer Formulation:"// &
2076 " A Gaussian and Plane Wave Implementation", &
2077 source="J. Phys. Chem. A", volume="129", pages="9798-9809", &
2078 year=2025, doi="10.1021/acs.jpca.5c05234")
2079
2080 CALL add_reference(key=marek2025, &
2081 authors=s2a(Š". Marek", "J. Wilhelm"), &
2082 title="Linear and Nonlinear Optical Properties of Molecules from "// &
2083 –"Real-Time Propagation Based on the BetheSalpeter Equation", &
2084 source="J. Chem. Theory Comput.", volume="21", pages="9814-9822", &
2085 year=2025, doi="10.1021/acs.jctc.5c01246")
2086
2087 CALL add_reference(key=pasquier2025, &
2088 authors=s2a("R. Pasquier", ó"M. Camarasa-Gmez", &
2089 "A. Hehn", óé"D. Hernangmez-Prez", "J. Wilhelm"), &
2090 title="Efficient GW band structure calculations using Gaussian basis functions and application "// &
2091 "to atomically thin transition-metal dichalcogenides", &
2092 source="Phys. Rev. B", volume="112", pages="205130", &
2093 year=2025, doi="10.1103/v4zv-1pf9")
2094
2095 CALL add_reference(key=hanasaki2025, &
2096 authors=s2a("K. Hanasaki", "T. Futaii de Jong", "K. Komarov", "R. Kumar", "M. Malis", &
2097 "J. Mattiat", "L. I. Hernandez-Segura", "L. Schreder", "A. Sinyavskiy", "S. Luber"), &
2098 title="Exploring Excited-State Electronic Structure, Spectroscopy, "// &
2099 ’"and Nonadiabatic Dynamics with CP2Ks Multifaceted Approach", &
2100 source="J. Phys. Chem. A", volume="129", pages="7313-7344", &
2101 year=2025, doi="10.1021/acs.jpca.5c02969")
2102
2103 CALL add_reference(key=mermin1965, &
2104 authors=s2a("N. D. Mermin"), &
2105 title="Thermal Properties of the Inhomogeneous Electron Gas", &
2106 source="Phys. Rev.", volume="137", pages="A1441-A1443", &
2107 year=1965, doi="10.1103/PhysRev.137.A1441")
2108
2109 CALL add_reference(key=broyden1965, &
2110 authors=s2a("C. G. Broyden"), &
2111 title="A class of methods for solving nonlinear simultaneous equations", &
2112 source="Math. Comput.", volume="19", pages="577-593", &
2113 year=1965, doi="10.1090/S0025-5718-1965-0198670-6")
2114
2115 CALL add_reference(key=kerker1981, &
2116 authors=s2a("G. P. Kerker"), &
2117 title="Efficient iteration scheme for self-consistent pseudopotential calculations", &
2118 source="Phys. Rev. B", volume="23", pages="3082-3084", &
2119 year=1981, doi="10.1103/PhysRevB.23.3082")
2120
2121 CALL add_reference(key=johnson1988, &
2122 authors=s2a("D. D. Johnson"), &
2123 title="Modified Broyden's method for accelerating convergence in self-consistent calculations", &
2124 source="Phys. Rev. B", volume="38", pages="12807-12813", &
2125 year=1988, doi="10.1103/PhysRevB.38.12807")
2126
2127 CALL add_reference(key=fuho1983, &
2128 authors=s2a("C.-L. Fu", "K.-M. Ho"), &
2129 title="First-principles calculation of the equilibrium ground-state "// &
2130 "properties of transition metals: Applications to Nb and Mo", &
2131 source="Phys. Rev. B", volume="28", pages="5480-5486", &
2132 year=1983, doi="10.1103/PhysRevB.28.5480")
2133
2134 CALL add_reference(key=methfesselpaxton1989, &
2135 authors=s2a("M. Methfessel", "A. T. Paxton"), &
2136 title="High-precision sampling for Brillouin-zone integration in metals", &
2137 source="Phys. Rev. B", volume="40", pages="3616-3621", &
2138 year=1989, doi="10.1103/PhysRevB.40.3616")
2139
2140 CALL add_reference(key=marzari1999, &
2141 authors=s2a("N. Marzari", "D. Vanderbilt", "A. De Vita", "M. C. Payne"), &
2142 title="Thermal Contraction and Disordering of the Al(110) Surface", &
2143 source="Phys. Rev. Lett.", volume="82", pages="3296-3299", &
2144 year=1999, doi="10.1103/PhysRevLett.82.3296")
2145
2146 CALL add_reference(key=dossantos2023, &
2147 authors=s2a("F. J. dos Santos", "N. Marzari"), &
2148 title="Fermi energy determination for advanced smearing techniques", &
2149 source="Phys. Rev. B", volume="107", pages="195122", &
2150 year=2023, doi="10.1103/PhysRevB.107.195122")
2151
2152 CALL add_reference(key=schreder2021, &
2153 authors=s2a("L. Schreder", "S. Luber"), &
2154 title="Local approaches for electric dipole moments in periodic "// &
2155 "systems and their application to real-time time-dependent density "// &
2156 "functional theory", &
2157 source="J. Chem. Phys.", volume="155", pages="134116", &
2158 year=2021, doi="10.1063/5.0058793")
2159
2160 CALL add_reference(key=schreder2024_1, &
2161 authors=s2a("L. Schreder", "S. Luber"), &
2162 title="Chiral Spectroscopy of Bulk Systems with Propagated Localized "// &
2163 "Orbitals", &
2164 source="J. Chem. Theory Comput.", volume="20", pages="3894", &
2165 year=2024, doi="10.1021/acs.jctc.4c00235")
2166
2167 CALL add_reference(key=schreder2024_2, &
2168 authors=s2a("L. Schreder", "S. Luber"), &
2169 title=–"Propagated (fragment) PipekMezey Wannier functions in "// &
2170 "real-time time-dependent density functional theory", &
2171 source="J. Chem. Phys.", volume="160", pages="214117", &
2172 year=2024, doi="10.1063/5.0203442")
2173
2174 CALL add_reference(key=lindh1995, &
2175 authors=s2a("R. Lindh", "A. Bernhardsson", ö"G. Karlstrm", Å"P.-. Malmqvist"), &
2176 title="On the use of a Hessian model function in molecular geometry optimizations", &
2177 source="Chem. Phys. Lett.", volume="241", pages="423-428", &
2178 year=1995, doi="10.1016/0009-2614(95)00646-L")
2179
2180 CALL add_reference(key=chai2024a, &
2181 authors=s2a("Z. Chai", "S. Luber"), &
2182 title="Grand Canonical Ensemble Approaches in CP2K for Modeling Electrochemistry at Constant "// &
2183 "Electrode Potentials", &
2184 source="J. Chem. Theory Comput.", volume="20", pages="8214-8228", &
2185 year=2024, doi="10.1021/acs.jctc.4c00671")
2186
2187 CALL add_reference(key=rullan2026, &
2188 authors=s2a("R. Rullan", "C. Demangeat", é"A. D'Alo", "A-J. Attias", "S. N. Steinmann", "T. Le Bahers"), &
2189 title=" Revisiting the mechanism of long-lived luminescence in host/guest organic crystals ", &
2190 source="J. Mater. Chem. C", volume="", pages="", &
2191 year=2026, doi="10.1039/D6TC00367B")
2192
2193 CALL add_reference(key=sundararaman2017, &
2194 authors=s2a("R. Sundararaman", "W. A. Goddard III", "T. A. Arias"), &
2195 title="Grand canonical electronic density-functional theory: "// &
2196 "Algorithms and applications to electrochemistry", &
2197 source="J. Chem. Phys.", volume="146", pages="114104", &
2198 year=2017, doi="10.1063/1.4978411")
2199
2200 END SUBROUTINE add_all_references
2201
2202END MODULE bibliography
string_utilities::s2a
Definition string_utilities.F:49
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::vandevondele2005b
integer, save, public vandevondele2005b
Definition bibliography.F:36
bibliography::blase2018
integer, save, public blase2018
Definition bibliography.F:36
bibliography::blochl1995
integer, save, public blochl1995
Definition bibliography.F:36
bibliography::rengaraj2020
integer, save, public rengaraj2020
Definition bibliography.F:36
bibliography::tosi1964b
integer, save, public tosi1964b
Definition bibliography.F:36
bibliography::schuett2018
integer, save, public schuett2018
Definition bibliography.F:36
bibliography::hunt2003
integer, save, public hunt2003
Definition bibliography.F:36
bibliography::umari2002
integer, save, public umari2002
Definition bibliography.F:36
bibliography::guidon2010
integer, save, public guidon2010
Definition bibliography.F:36
bibliography::vandevondele2003
integer, save, public vandevondele2003
Definition bibliography.F:36
bibliography::katbashev2025
integer, save, public katbashev2025
Definition bibliography.F:36
bibliography::cp2kqs2020
integer, save, public cp2kqs2020
Definition bibliography.F:36
bibliography::marques2012
integer, save, public marques2012
Definition bibliography.F:36
bibliography::bengtsson1999
integer, save, public bengtsson1999
Definition bibliography.F:36
bibliography::scheiber2018
integer, save, public scheiber2018
Definition bibliography.F:36
bibliography::branduardi2007
integer, save, public branduardi2007
Definition bibliography.F:36
bibliography::goedecker1996
integer, save, public goedecker1996
Definition bibliography.F:36
bibliography::brehm2021
integer, save, public brehm2021
Definition bibliography.F:36
bibliography::vandevondele2002
integer, save, public vandevondele2002
Definition bibliography.F:36
bibliography::barducbus2008
integer, save, public barducbus2008
Definition bibliography.F:36
bibliography::lin2009
integer, save, public lin2009
Definition bibliography.F:36
bibliography::kunert2003
integer, save, public kunert2003
Definition bibliography.F:36
bibliography::heinecke2016
integer, save, public heinecke2016
Definition bibliography.F:36
bibliography::iannuzzi2007
integer, save, public iannuzzi2007
Definition bibliography.F:36
bibliography::perdew1996
integer, save, public perdew1996
Definition bibliography.F:36
bibliography::bernstein2012
integer, save, public bernstein2012
Definition bibliography.F:36
bibliography::stoychev2016
integer, save, public stoychev2016
Definition bibliography.F:36
bibliography::schonherr2014
integer, save, public schonherr2014
Definition bibliography.F:36
bibliography::yin2017
integer, save, public yin2017
Definition bibliography.F:36
bibliography::schreder2024_2
integer, save, public schreder2024_2
Definition bibliography.F:36
bibliography::nose1984a
integer, save, public nose1984a
Definition bibliography.F:36
bibliography::proynov2007
integer, save, public proynov2007
Definition bibliography.F:36
bibliography::dion2004
integer, save, public dion2004
Definition bibliography.F:36
bibliography::stein2024
integer, save, public stein2024
Definition bibliography.F:36
bibliography::stewart2007
integer, save, public stewart2007
Definition bibliography.F:36
bibliography::schran2020b
integer, save, public schran2020b
Definition bibliography.F:36
bibliography::holmberg2017
integer, save, public holmberg2017
Definition bibliography.F:36
bibliography::shiga2022
integer, save, public shiga2022
Definition bibliography.F:36
bibliography::drautz2019
integer, save, public drautz2019
Definition bibliography.F:36
bibliography::golze2015
integer, save, public golze2015
Definition bibliography.F:36
bibliography::vandevondele2006
integer, save, public vandevondele2006
Definition bibliography.F:36
bibliography::ceriotti2009
integer, save, public ceriotti2009
Definition bibliography.F:36
bibliography::heyd2004
integer, save, public heyd2004
Definition bibliography.F:36
bibliography::toukmaji1996
integer, save, public toukmaji1996
Definition bibliography.F:36
bibliography::west2006
integer, save, public west2006
Definition bibliography.F:36
bibliography::golze2017b
integer, save, public golze2017b
Definition bibliography.F:36
bibliography::sander2015
integer, save, public sander2015
Definition bibliography.F:36
bibliography::fuho1983
integer, save, public fuho1983
Definition bibliography.F:36
bibliography::wellendorff2012
integer, save, public wellendorff2012
Definition bibliography.F:36
bibliography::caldeweyher2020
integer, save, public caldeweyher2020
Definition bibliography.F:36
bibliography::grimme2006
integer, save, public grimme2006
Definition bibliography.F:36
bibliography::khaliullin2008
integer, save, public khaliullin2008
Definition bibliography.F:36
bibliography::lysogorskiy2021
integer, save, public lysogorskiy2021
Definition bibliography.F:36
bibliography::huang2011
integer, save, public huang2011
Definition bibliography.F:36
bibliography::putrino2000
integer, save, public putrino2000
Definition bibliography.F:36
bibliography::add_all_references
subroutine, public add_all_references()
adds references that can later be cited / printed using the key
Definition bibliography.F:120
bibliography::stein2022
integer, save, public stein2022
Definition bibliography.F:36
bibliography::kapil2016
integer, save, public kapil2016
Definition bibliography.F:36
bibliography::weber2009
integer, save, public weber2009
Definition bibliography.F:36
bibliography::berghold2011
integer, save, public berghold2011
Definition bibliography.F:36
bibliography::tersoff1988
integer, save, public tersoff1988
Definition bibliography.F:36
bibliography::iannuzzi2026
integer, save, public iannuzzi2026
Definition bibliography.F:36
bibliography::becke1997
integer, save, public becke1997
Definition bibliography.F:36
bibliography::stengel2009
integer, save, public stengel2009
Definition bibliography.F:36
bibliography::rappe1992
integer, save, public rappe1992
Definition bibliography.F:36
bibliography::krack2002
integer, save, public krack2002
Definition bibliography.F:36
bibliography::e2002
integer, save, public e2002
Definition bibliography.F:36
bibliography::vandevondele2005a
integer, save, public vandevondele2005a
Definition bibliography.F:36
bibliography::lehtola2018
integer, save, public lehtola2018
Definition bibliography.F:36
bibliography::perdew2008
integer, save, public perdew2008
Definition bibliography.F:36
bibliography::caldeweyher2019
integer, save, public caldeweyher2019
Definition bibliography.F:36
bibliography::wilhelm2016b
integer, save, public wilhelm2016b
Definition bibliography.F:36
bibliography::caldeweyher2017
integer, save, public caldeweyher2017
Definition bibliography.F:36
bibliography::tuckerman1992
integer, save, public tuckerman1992
Definition bibliography.F:36
bibliography::brehm2020
integer, save, public brehm2020
Definition bibliography.F:36
bibliography::elber1987
integer, save, public elber1987
Definition bibliography.F:36
bibliography::rayson2009
integer, save, public rayson2009
Definition bibliography.F:36
bibliography::heaton_burgess2007
integer, save, public heaton_burgess2007
Definition bibliography.F:36
bibliography::delben2015
integer, save, public delben2015
Definition bibliography.F:36
bibliography::jonsson2000_1
integer, save, public jonsson2000_1
Definition bibliography.F:36
bibliography::kuhneheskeprodan2020
integer, save, public kuhneheskeprodan2020
Definition bibliography.F:36
bibliography::mattiat2022
integer, save, public mattiat2022
Definition bibliography.F:36
bibliography::mermin1965
integer, save, public mermin1965
Definition bibliography.F:36
bibliography::kuhne2007
integer, save, public kuhne2007
Definition bibliography.F:36
bibliography::papior2017
integer, save, public papior2017
Definition bibliography.F:36
bibliography::romanperez2009
integer, save, public romanperez2009
Definition bibliography.F:36
bibliography::golze2017a
integer, save, public golze2017a
Definition bibliography.F:36
bibliography::grimme2017
integer, save, public grimme2017
Definition bibliography.F:36
bibliography::zhao1994
integer, save, public zhao1994
Definition bibliography.F:36
bibliography::schiffmann2015
integer, save, public schiffmann2015
Definition bibliography.F:36
bibliography::togo2018
integer, save, public togo2018
Definition bibliography.F:36
bibliography::vosko1980
integer, save, public vosko1980
Definition bibliography.F:36
bibliography::marek2014
integer, save, public marek2014
Definition bibliography.F:36
bibliography::goerigk2017
integer, save, public goerigk2017
Definition bibliography.F:36
bibliography::lippert1999
integer, save, public lippert1999
Definition bibliography.F:36
bibliography::eriksen2020
integer, save, public eriksen2020
Definition bibliography.F:36
bibliography::monkhorst1976
integer, save, public monkhorst1976
Definition bibliography.F:36
bibliography::bernstein2009
integer, save, public bernstein2009
Definition bibliography.F:36
bibliography::pasquier2025
integer, save, public pasquier2025
Definition bibliography.F:36
bibliography::dewar1977
integer, save, public dewar1977
Definition bibliography.F:36
bibliography::lass2018
integer, save, public lass2018
Definition bibliography.F:36
bibliography::elstner1998
integer, save, public elstner1998
Definition bibliography.F:36
bibliography::worlton1972
integer, save, public worlton1972
Definition bibliography.F:36
bibliography::kondov2007
integer, save, public kondov2007
Definition bibliography.F:36
bibliography::avezac2005
integer, save, public avezac2005
Definition bibliography.F:36
bibliography::vanvoorhis2015
integer, save, public vanvoorhis2015
Definition bibliography.F:36
bibliography::repasky2002
integer, save, public repasky2002
Definition bibliography.F:36
bibliography::weber2008
integer, save, public weber2008
Definition bibliography.F:36
bibliography::bussy2024
integer, save, public bussy2024
Definition bibliography.F:36
bibliography::schran2020a
integer, save, public schran2020a
Definition bibliography.F:36
bibliography::ceriotti2012
integer, save, public ceriotti2012
Definition bibliography.F:36
bibliography::goedecker2004
integer, save, public goedecker2004
Definition bibliography.F:36
bibliography::heyd2006
integer, save, public heyd2006
Definition bibliography.F:36
bibliography::marzari1999
integer, save, public marzari1999
Definition bibliography.F:36
bibliography::bazant1997
integer, save, public bazant1997
Definition bibliography.F:36
bibliography::dick1958
integer, save, public dick1958
Definition bibliography.F:36
bibliography::vandevondele2012
integer, save, public vandevondele2012
Definition bibliography.F:36
bibliography::hu2007
integer, save, public hu2007
Definition bibliography.F:36
bibliography::behler2011
integer, save, public behler2011
Definition bibliography.F:36
bibliography::andreussi2012
integer, save, public andreussi2012
Definition bibliography.F:36
bibliography::foiles1986
integer, save, public foiles1986
Definition bibliography.F:36
bibliography::lin2013
integer, save, public lin2013
Definition bibliography.F:36
bibliography::migliore2009
integer, save, public migliore2009
Definition bibliography.F:36
bibliography::grimme2016
integer, save, public grimme2016
Definition bibliography.F:36
bibliography::beckeroussel1989
integer, save, public beckeroussel1989
Definition bibliography.F:36
bibliography::martin2003
integer, save, public martin2003
Definition bibliography.F:36
bibliography::ditler2021
integer, save, public ditler2021
Definition bibliography.F:36
bibliography::aguado2003
integer, save, public aguado2003
Definition bibliography.F:36
bibliography::luber2014
integer, save, public luber2014
Definition bibliography.F:36
bibliography::solca2024
integer, save, public solca2024
Definition bibliography.F:36
bibliography::genovese2006
integer, save, public genovese2006
Definition bibliography.F:36
bibliography::belleflamme2023
integer, save, public belleflamme2023
Definition bibliography.F:36
bibliography::iannuzzi2006
integer, save, public iannuzzi2006
Definition bibliography.F:36
bibliography::iannuzzi2005
integer, save, public iannuzzi2005
Definition bibliography.F:36
bibliography::liu2020
integer, save, public liu2020
Definition bibliography.F:36
bibliography::dossantos2023
integer, save, public dossantos2023
Definition bibliography.F:36
bibliography::devynck2012
integer, save, public devynck2012
Definition bibliography.F:36
bibliography::ricci2003
integer, save, public ricci2003
Definition bibliography.F:36
bibliography::lindh1995
integer, save, public lindh1995
Definition bibliography.F:36
bibliography::henkelman1999
integer, save, public henkelman1999
Definition bibliography.F:36
bibliography::bussy2021a
integer, save, public bussy2021a
Definition bibliography.F:36
bibliography::jacquemin2017
integer, save, public jacquemin2017
Definition bibliography.F:36
bibliography::wilhelm2016a
integer, save, public wilhelm2016a
Definition bibliography.F:36
bibliography::sebastiani2001
integer, save, public sebastiani2001
Definition bibliography.F:36
bibliography::kikuchi2009
integer, save, public kikuchi2009
Definition bibliography.F:36
bibliography::asgeirsson2017
integer, save, public asgeirsson2017
Definition bibliography.F:36
bibliography::guidon2008
integer, save, public guidon2008
Definition bibliography.F:36
bibliography::rocha2006
integer, save, public rocha2006
Definition bibliography.F:36
bibliography::lippert1997
integer, save, public lippert1997
Definition bibliography.F:36
bibliography::holmberg2018
integer, save, public holmberg2018
Definition bibliography.F:36
bibliography::tozer1996
integer, save, public tozer1996
Definition bibliography.F:36
bibliography::tosi1964a
integer, save, public tosi1964a
Definition bibliography.F:36
bibliography::khaliullin2007
integer, save, public khaliullin2007
Definition bibliography.F:36
bibliography::vydrov2006
integer, save, public vydrov2006
Definition bibliography.F:36
bibliography::bazant1996
integer, save, public bazant1996
Definition bibliography.F:36
bibliography::golze2019
integer, save, public golze2019
Definition bibliography.F:36
bibliography::fattebert2002
integer, save, public fattebert2002
Definition bibliography.F:36
bibliography::andermatt2016
integer, save, public andermatt2016
Definition bibliography.F:36
bibliography::vandevondele2007
integer, save, public vandevondele2007
Definition bibliography.F:36
bibliography::stillinger1985
integer, save, public stillinger1985
Definition bibliography.F:36
bibliography::jones2011
integer, save, public jones2011
Definition bibliography.F:36
bibliography::staub2019
integer, save, public staub2019
Definition bibliography.F:36
bibliography::zhu2016
integer, save, public zhu2016
Definition bibliography.F:36
bibliography::knysh2024
integer, save, public knysh2024
Definition bibliography.F:36
bibliography::merlot2014
integer, save, public merlot2014
Definition bibliography.F:36
bibliography::jonsson1998
integer, save, public jonsson1998
Definition bibliography.F:36
bibliography::schambeck2024
integer, save, public schambeck2024
Definition bibliography.F:36
bibliography::bochkarev2024
integer, save, public bochkarev2024
Definition bibliography.F:36
bibliography::thiel1992
integer, save, public thiel1992
Definition bibliography.F:36
bibliography::shao2003
integer, save, public shao2003
Definition bibliography.F:36
bibliography::hernandez2025
integer, save, public hernandez2025
Definition bibliography.F:36
bibliography::heyd2003
integer, save, public heyd2003
Definition bibliography.F:36
bibliography::pracht2019
integer, save, public pracht2019
Definition bibliography.F:36
bibliography::ceriotti2010
integer, save, public ceriotti2010
Definition bibliography.F:36
bibliography::siepmann1995
integer, save, public siepmann1995
Definition bibliography.F:36
bibliography::wilhelm2018
integer, save, public wilhelm2018
Definition bibliography.F:36
bibliography::ehrhardt1985
integer, save, public ehrhardt1985
Definition bibliography.F:36
bibliography::rybkin2016
integer, save, public rybkin2016
Definition bibliography.F:36
bibliography::putrino2002
integer, save, public putrino2002
Definition bibliography.F:36
bibliography::laino2006
integer, save, public laino2006
Definition bibliography.F:36
bibliography::becke1988b
integer, save, public becke1988b
Definition bibliography.F:36
bibliography::laino2008
integer, save, public laino2008
Definition bibliography.F:36
bibliography::perdew1981
integer, save, public perdew1981
Definition bibliography.F:36
bibliography::hehn2024
integer, save, public hehn2024
Definition bibliography.F:36
bibliography::knizia2013
integer, save, public knizia2013
Definition bibliography.F:36
bibliography::borstnik2014
integer, save, public borstnik2014
Definition bibliography.F:36
bibliography::porezag1995
integer, save, public porezag1995
Definition bibliography.F:36
bibliography::mewes2018
integer, save, public mewes2018
Definition bibliography.F:36
bibliography::tao2003
integer, save, public tao2003
Definition bibliography.F:36
bibliography::wittmann2024
integer, save, public wittmann2024
Definition bibliography.F:36
bibliography::shigeta2001
integer, save, public shigeta2001
Definition bibliography.F:36
bibliography::zeng2023
integer, save, public zeng2023
Definition bibliography.F:36
bibliography::filippetti2000
integer, save, public filippetti2000
Definition bibliography.F:36
bibliography::setyawan2010
integer, save, public setyawan2010
Definition bibliography.F:36
bibliography::delben2013
integer, save, public delben2013
Definition bibliography.F:36
bibliography::kantorovich2008
integer, save, public kantorovich2008
Definition bibliography.F:36
bibliography::delben2012
integer, save, public delben2012
Definition bibliography.F:36
bibliography::graml2024
integer, save, public graml2024
Definition bibliography.F:36
bibliography::stewart1982
integer, save, public stewart1982
Definition bibliography.F:36
bibliography::chen2025
integer, save, public chen2025
Definition bibliography.F:36
bibliography::marek2025
integer, save, public marek2025
Definition bibliography.F:36
bibliography::ren2013
integer, save, public ren2013
Definition bibliography.F:36
bibliography::guidon2009
integer, save, public guidon2009
Definition bibliography.F:36
bibliography::golze2013
integer, save, public golze2013
Definition bibliography.F:36
bibliography::delben2015b
integer, save, public delben2015b
Definition bibliography.F:36
bibliography::yamada2000
integer, save, public yamada2000
Definition bibliography.F:36
bibliography::hartwigsen1998
integer, save, public hartwigsen1998
Definition bibliography.F:36
bibliography::vandencic2006
integer, save, public vandencic2006
Definition bibliography.F:36
bibliography::vazdacruz2021
integer, save, public vazdacruz2021
Definition bibliography.F:36
bibliography::grimme2013
integer, save, public grimme2013
Definition bibliography.F:36
bibliography::bannwarth2019
integer, save, public bannwarth2019
Definition bibliography.F:36
bibliography::souza2002
integer, save, public souza2002
Definition bibliography.F:36
bibliography::gui2018
integer, save, public gui2018
Definition bibliography.F:36
bibliography::schenter2008
integer, save, public schenter2008
Definition bibliography.F:36
bibliography::henkelman2014
integer, save, public henkelman2014
Definition bibliography.F:36
bibliography::sertcan2024
integer, save, public sertcan2024
Definition bibliography.F:36
bibliography::frigo2005
integer, save, public frigo2005
Definition bibliography.F:36
bibliography::laino2005
integer, save, public laino2005
Definition bibliography.F:36
bibliography::tran2013
integer, save, public tran2013
Definition bibliography.F:36
bibliography::mavros2015
integer, save, public mavros2015
Definition bibliography.F:36
bibliography::tan2025
integer, save, public tan2025
Definition bibliography.F:36
bibliography::jonsson2000_2
integer, save, public jonsson2000_2
Definition bibliography.F:36
bibliography::limpanuparb2011
integer, save, public limpanuparb2011
Definition bibliography.F:36
bibliography::ortiz1994
integer, save, public ortiz1994
Definition bibliography.F:36
bibliography::byrd1995
integer, save, public byrd1995
Definition bibliography.F:36
bibliography::barca2018
integer, save, public barca2018
Definition bibliography.F:36
bibliography::johnson1988
integer, save, public johnson1988
Definition bibliography.F:36
bibliography::wilhelm2017
integer, save, public wilhelm2017
Definition bibliography.F:36
bibliography::goedecker2002
integer, save, public goedecker2002
Definition bibliography.F:36
bibliography::gilbert2008
integer, save, public gilbert2008
Definition bibliography.F:36
bibliography::schreiber2008
integer, save, public schreiber2008
Definition bibliography.F:36
bibliography::lu2004
integer, save, public lu2004
Definition bibliography.F:36
bibliography::cohen2000
integer, save, public cohen2000
Definition bibliography.F:36
bibliography::genovese2007
integer, save, public genovese2007
Definition bibliography.F:36
bibliography::essmann1995
integer, save, public essmann1995
Definition bibliography.F:36
bibliography::schuett2016
integer, save, public schuett2016
Definition bibliography.F:36
bibliography::dudarev1997
integer, save, public dudarev1997
Definition bibliography.F:36
bibliography::ren2011
integer, save, public ren2011
Definition bibliography.F:36
bibliography::bussy2023
integer, save, public bussy2023
Definition bibliography.F:36
bibliography::bruneval2015
integer, save, public bruneval2015
Definition bibliography.F:36
bibliography::hanasaki2025
integer, save, public hanasaki2025
Definition bibliography.F:36
bibliography::vansetten2015
integer, save, public vansetten2015
Definition bibliography.F:36
bibliography::niklasson2014
integer, save, public niklasson2014
Definition bibliography.F:36
bibliography::lee1988
integer, save, public lee1988
Definition bibliography.F:36
bibliography::heinzmann1976
integer, save, public heinzmann1976
Definition bibliography.F:36
bibliography::brelaz1979
integer, save, public brelaz1979
Definition bibliography.F:36
bibliography::schreder2024_1
integer, save, public schreder2024_1
Definition bibliography.F:36
bibliography::sundararaman2017
integer, save, public sundararaman2017
Definition bibliography.F:36
bibliography::darden1993
integer, save, public darden1993
Definition bibliography.F:36
bibliography::wales2004
integer, save, public wales2004
Definition bibliography.F:36
bibliography::batzner2022
integer, save, public batzner2022
Definition bibliography.F:36
bibliography::krack2000
integer, save, public krack2000
Definition bibliography.F:36
bibliography::nose1984b
integer, save, public nose1984b
Definition bibliography.F:36
bibliography::ewald1921
integer, save, public ewald1921
Definition bibliography.F:36
bibliography::grimme2011
integer, save, public grimme2011
Definition bibliography.F:36
bibliography::martyna1999
integer, save, public martyna1999
Definition bibliography.F:36
bibliography::walewski2014
integer, save, public walewski2014
Definition bibliography.F:36
bibliography::kerker1981
integer, save, public kerker1981
Definition bibliography.F:36
bibliography::mattiat2019
integer, save, public mattiat2019
Definition bibliography.F:36
bibliography::futera2017
integer, save, public futera2017
Definition bibliography.F:36
bibliography::broyden1965
integer, save, public broyden1965
Definition bibliography.F:36
bibliography::lin2016ace
integer, save, public lin2016ace
Definition bibliography.F:36
bibliography::wilhelm2021
integer, save, public wilhelm2021
Definition bibliography.F:36
bibliography::gruneis2009
integer, save, public gruneis2009
Definition bibliography.F:36
bibliography::richters2018
integer, save, public richters2018
Definition bibliography.F:36
bibliography::mitchell1993
integer, save, public mitchell1993
Definition bibliography.F:36
bibliography::bailey2006
integer, save, public bailey2006
Definition bibliography.F:36
bibliography::minary2003
integer, save, public minary2003
Definition bibliography.F:36
bibliography::schreder2021
integer, save, public schreder2021
Definition bibliography.F:36
bibliography::thomas2015
integer, save, public thomas2015
Definition bibliography.F:36
bibliography::hehn2022
integer, save, public hehn2022
Definition bibliography.F:36
bibliography::chai2024a
integer, save, public chai2024a
Definition bibliography.F:36
bibliography::dewar1985
integer, save, public dewar1985
Definition bibliography.F:36
bibliography::kantorovich2008a
integer, save, public kantorovich2008a
Definition bibliography.F:36
bibliography::rogers2002
integer, save, public rogers2002
Definition bibliography.F:36
bibliography::khaliullin2013
integer, save, public khaliullin2013
Definition bibliography.F:36
bibliography::kruse2012
integer, save, public kruse2012
Definition bibliography.F:36
bibliography::banihashemian2016
integer, save, public banihashemian2016
Definition bibliography.F:36
bibliography::grimme2010
integer, save, public grimme2010
Definition bibliography.F:36
bibliography::freeman1977
integer, save, public freeman1977
Definition bibliography.F:36
bibliography::musaelian2023
integer, save, public musaelian2023
Definition bibliography.F:36
bibliography::bussi2007
integer, save, public bussi2007
Definition bibliography.F:36
bibliography::brieuc2016
integer, save, public brieuc2016
Definition bibliography.F:36
bibliography::evans1983
integer, save, public evans1983
Definition bibliography.F:36
bibliography::sabatini2013
integer, save, public sabatini2013
Definition bibliography.F:36
bibliography::bates2013
integer, save, public bates2013
Definition bibliography.F:36
bibliography::lenosky2000
integer, save, public lenosky2000
Definition bibliography.F:36
bibliography::niklasson2003
integer, save, public niklasson2003
Definition bibliography.F:36
bibliography::stewart1989
integer, save, public stewart1989
Definition bibliography.F:36
bibliography::macdonald1978
integer, save, public macdonald1978
Definition bibliography.F:36
bibliography::campana2009
integer, save, public campana2009
Definition bibliography.F:36
bibliography::becke1988
integer, save, public becke1988
Definition bibliography.F:36
bibliography::ceriotti2014
integer, save, public ceriotti2014
Definition bibliography.F:36
bibliography::blase2020
integer, save, public blase2020
Definition bibliography.F:36
bibliography::seifert1996
integer, save, public seifert1996
Definition bibliography.F:36
bibliography::zhang1998
integer, save, public zhang1998
Definition bibliography.F:36
bibliography::ditler2022
integer, save, public ditler2022
Definition bibliography.F:36
bibliography::ceriotti2009b
integer, save, public ceriotti2009b
Definition bibliography.F:36
bibliography::methfesselpaxton1989
integer, save, public methfesselpaxton1989
Definition bibliography.F:36
bibliography::zhechkov2005
integer, save, public zhechkov2005
Definition bibliography.F:36
bibliography::rullan2026
integer, save, public rullan2026
Definition bibliography.F:36
bibliography::bruck2014
integer, save, public bruck2014
Definition bibliography.F:36
bibliography::brehm2018
integer, save, public brehm2018
Definition bibliography.F:36
bibliography::hutter2014
integer, save, public hutter2014
Definition bibliography.F:36
bibliography::krack2005
integer, save, public krack2005
Definition bibliography.F:36
bibliography::behler2007
integer, save, public behler2007
Definition bibliography.F:36
bibliography::clabaut2021
integer, save, public clabaut2021
Definition bibliography.F:36
bibliography::rycroft2009
integer, save, public rycroft2009
Definition bibliography.F:36
bibliography::kolafa2004
integer, save, public kolafa2004
Definition bibliography.F:36
bibliography::bussy2021b
integer, save, public bussy2021b
Definition bibliography.F:36
bibliography::wang2018
integer, save, public wang2018
Definition bibliography.F:36
bibliography::clabaut2020
integer, save, public clabaut2020
Definition bibliography.F:36
bibliography::ahart2024
integer, save, public ahart2024
Definition bibliography.F:36
bibliography::dudarev1998
integer, save, public dudarev1998
Definition bibliography.F:36
reference_manager
provides a uniform framework to add references to CP2K cite and output these
Definition reference_manager.F:25
reference_manager::add_reference
subroutine, public add_reference(key, authors, title, source, volume, pages, year, doi, citation_key)
add a reference to the bibliography
Definition reference_manager.F:132
reference_manager::cite_reference
subroutine, public cite_reference(key)
marks a given reference as cited.
Definition reference_manager.F:85
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16