Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief collects all references to literature in CP2K
10 : !> as new algorithms / method are included from literature sources
11 : !> we add a citation, to give credit to the authors
12 : !> (often ourselves, but this need not to be the case), and as a form
13 : !> of documentation.
14 : !>
15 : !> add references here as an easy way to cite these references from the code
16 : !> (e.g., whenever the relevant part of the code is executed)
17 : !> and to add citations to the input
18 : !> at the end of the run a bibliography is printed that can be used, e.g., in papers
19 : !> \author Joost VandeVondele
20 : ! **************************************************************************************************
21 : MODULE bibliography
22 :
23 : USE reference_manager, ONLY: add_reference,&
24 : cite_reference
25 : USE string_utilities, ONLY: s2a
26 : #include "../base/base_uses.f90"
27 :
28 : IMPLICIT NONE
29 :
30 : PRIVATE
31 :
32 : PUBLIC :: cite_reference ! for convenience
33 : PUBLIC :: add_all_references ! f77_interface only
34 :
35 : ! all reference keys
36 : INTEGER, PUBLIC, SAVE :: Richters2018, VandeVondele2005a, VandeVondele2003, &
37 : Laino2005, Laino2006, Goedecker1996, Hartwigsen1998, Krack2005, &
38 : Lippert1997, Lippert1999, Krack2000, Krack2002, Iannuzzi2005, &
39 : Iannuzzi2006, Iannuzzi2007, Toukmaji1996, Martyna1999, &
40 : VandeVondele2005b, Perdew1981, Avezac2005, Porezag1995, &
41 : Seifert1996, Elstner1998, Zhechkov2005, Henkelman1999, Henkelman2014, &
42 : Frigo2005, Nose1984a, Nose1984b, Brelaz1979, Bussi2007, &
43 : Genovese2006, Genovese2007, Evans1983, Minary2003, Byrd1995, &
44 : VandeVondele2007, Ortiz1994, Becke1988, Perdew1996, Zhang1998, &
45 : Perdew2008, Lee1988, Heyd2006, Vydrov2006, Heyd2003, Heyd2004, &
46 : Vosko1980, Aguado2003, Essmann1995, Ewald1921, Darden1993, &
47 : Bazant1996, Bazant1997, Goedecker2002, Lenosky2000, Siepmann1995, &
48 : Stillinger1985, Tersoff1988, Tosi1964a, Tosi1964b, Yamada2000, &
49 : Dudarev1997, Dudarev1998, Dewar1977, Dewar1985, Rocha2006, &
50 : Stewart1989, Thiel1992, Repasky2002, Stewart2007, Weber2008, &
51 : Hunt2003, Guidon2008, Elber1987, Jonsson1998, Jonsson2000_1, &
52 : Jonsson2000_2, Wales2004, Stewart1982, E2002, Laino2008, &
53 : Blochl1995, Tao2003, VandeVondele2006, VanVoorhis2015, Hu2007, 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, &
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, 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, Freeman1977, Gruneis2009, &
90 : Stein2022, Stein2024, Pracht2019, &
91 : Blase2018, Blase2020, Bruneval2015, Golze2019, Gui2018, Jacquemin2017, Liu2020, &
92 : Sander2015, Schreiber2008, vanSetten2015, Setyawan2010, Ahart2024, Knysh2024, &
93 : Schambeck2024, Mewes2018, Sertcan2024, Drautz2019, Lysogorskiy2021, Bochkarev2024, &
94 : VazdaCruz2021, Chen2025, Hernandez2025, Marek2025, Hehn2022, Hehn2024, Pasquier2025, &
95 : Hanasaki2025, Tan2025, FuHo1983, MethfesselPaxton1989, Marzari1999, dosSantos2023, &
96 : Mermin1965
97 :
98 : CONTAINS
99 :
100 : ! **************************************************************************************************
101 : !> \brief adds references that can later be cited / printed using the key
102 : !> \par History
103 : !> 08.2007 created [Joost VandeVondele]
104 : !> \note
105 : !> - please add DOI whenever available, this will result in a clickable
106 : !> link in the input reference manual.
107 : !> - please provide for journal articles:
108 : !> - all author names, abbreviate the first names
109 : !> - the title of the article
110 : !> - the abbreviated journal name (please use the ISO4 standard)
111 : !> - volume
112 : !> - pages (in case there is starting and end page: please provide start page-end page;
113 : !> in case there is article number, e.g. J. Chem. Phys, Phys. Rev., then provide
114 : !> the article number)
115 : ! **************************************************************************************************
116 9823 : SUBROUTINE add_all_references()
117 : CALL add_reference(key=Ceriotti2012, &
118 : authors=s2a("M. Ceriotti", "D. Manolopoulos"), &
119 : title="Efficient First-Principles Calculation "// &
120 : "of the Quantum Kinetic Energy and Momentum Distribution of Nuclei", &
121 : source="Phys. Rev. Lett.", volume="109", pages="100604", &
122 9823 : year=2012, doi="10.1103/PhysRevLett.109.100604")
123 :
124 : CALL add_reference(key=Ceriotti2010, &
125 : authors=s2a("M. Ceriotti", "M. Parrinello", "T. Markland", "D. Manolopoulos"), &
126 : title="Efficient stochastic thermostatting of path integral molecular dynamics", &
127 : source="J. Chem. Phys.", volume="133", pages="124104", &
128 9823 : year=2010, doi="10.1063/1.3489925")
129 :
130 : CALL add_reference(key=Wellendorff2012, &
131 : authors=s2a("J. Wellendorff", "K. Lundgaard", "A. Mogelhoj", "V. Petzold", &
132 : "D. Landis", "J. Norskov", "T. Bligaard", "K. Jacobsen"), &
133 : title="Density functionals for surface science: "// &
134 : "Exchange-correlation model development with Bayesian error estimation", &
135 : source="Phys. Rev. B", volume="85", pages="235149", &
136 9823 : year=2012, doi="10.1103/PhysRevB.85.235149")
137 :
138 : CALL add_reference(key=Brelaz1979, &
139 : authors=s2a("D. Brelaz"), &
140 : title="New methods to color the vertices of a graph", &
141 : source="Commun. ACM", volume="22", pages="251-256", &
142 9823 : year=1979, doi="10.1145/359094.359101")
143 :
144 : CALL add_reference(key=Bengtsson1999, &
145 : authors=s2a("L. Bengtsson"), &
146 : title="Dipole correction for surface supercell calculations", &
147 : source="Phys. Rev. B", volume="59", pages="12301-12304", &
148 9823 : year=1999, doi="10.1103/PhysRevB.59.12301")
149 :
150 : CALL add_reference(key=Foiles1986, &
151 : authors=s2a("S. M. Foiles", "M. I. Baskes", "M. S. Daw"), &
152 : title="Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys", &
153 : source="Phys. Rev. B", volume="33", pages="7983-7991", &
154 9823 : year=1986, doi="10.1103/PhysRevB.33.7983")
155 :
156 : CALL add_reference(key=Batzner2022, &
157 : authors=s2a("S. Batzner", "A. Musaelian", "L. Sun", "M. Geiger", "J. P. Mailoa", &
158 : "M. Kornbluth", "N. Molinari", "T. E. Smidt", "B. Kozinsky"), &
159 : title="E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials", &
160 : source="Nat. Commun.", volume="13", pages="2453", &
161 9823 : year=2022, doi="10.1038/s41467-022-29939-5")
162 :
163 : CALL add_reference(key=VandenCic2006, &
164 : authors=s2a("E. Vanden-Eijnden", "G. Ciccotti"), &
165 : title="Second-order integrators for Langevin equations with holonomic constraints", &
166 : source="Chem. Phys. Lett.", volume="429", pages="310-316", &
167 9823 : year=2006, doi="10.1016/j.cplett.2006.07.086")
168 :
169 : CALL add_reference(key=Hu2007, &
170 : authors=s2a("H. Hu", "Z. Y. Lu", "M. Elstner", "J. Hermans", "W. T. Yang"), &
171 : title="Simulating water with the self-consistent-charge "// &
172 : "density functional tight binding method: From molecular clusters to the liquid state", &
173 : source="J. Phys. Chem. A", volume="111", pages="5685-5691", &
174 9823 : year=2007, doi="10.1021/jp070308d")
175 :
176 : CALL add_reference(key=Zhao1994, &
177 : authors=s2a("Q. S. Zhao", "R. C. Morrison", "R. G. Parr"), &
178 : title="From electron densities to Kohn-Sham kinetic energies, "// &
179 : "orbital energies, exchange-correlation potentials, and exchange-correlation energies", &
180 : source="Phys. Rev. A", volume="50", pages="2138-2142", &
181 9823 : year=1994, doi="10.1103/PhysRevA.50.2138")
182 :
183 : CALL add_reference(key=Tozer1996, &
184 : authors=s2a("D. J. Tozer", "V. E. Ingamells", "N. C. Handy"), &
185 : title="Exchange-correlation potentials", &
186 : source="J. Chem. Phys.", volume="105", pages="9200-9213", &
187 9823 : year=1996, doi="10.1063/1.472753")
188 :
189 : CALL add_reference(key=Blochl1995, &
190 : authors=s2a("P. E. Blöchl"), &
191 : title="Electrostatic decoupling of periodic images of plane‐wave‐expanded"// &
192 : " densities and derived atomic point charges", &
193 : source="J. Chem. Phys.", volume="103", pages="7422-7428", &
194 9823 : year=1995, doi="10.1063/1.470314")
195 :
196 : CALL add_reference(key=Laino2008, &
197 : authors=s2a("T. Laino", "J. Hutter"), &
198 : title='Notes on "Ewald summation of electrostatic multipole interactions '// &
199 : 'up to quadrupolar level [J. Chem. Phys. 119, 7471 (2003)]', &
200 : source="J. Chem. Phys.", volume="129", pages="074102", &
201 9823 : year=2008, doi="10.1063/1.2970887")
202 :
203 : CALL add_reference(key=E2002, &
204 : authors=s2a("W. N. E", "W. Q. Ren", "E. Vanden-Eijnden"), &
205 : title="String method for the study of rare events", &
206 : source="Phys. Rev. B", volume="66", pages="052301", &
207 9823 : year=2002, doi="10.1103/PhysRevB.66.052301")
208 :
209 : CALL add_reference(key=Wales2004, &
210 : authors=s2a("S. A. Trygubenko", "D. J. Wales"), &
211 : title="A doubly nudged elastic band method for finding transition states", &
212 : source="J. Chem. Phys.", volume="120", pages="2082-2094", &
213 9823 : year=2004, doi="10.1063/1.1636455")
214 :
215 : CALL add_reference(key=Jonsson2000_2, &
216 : authors=s2a("G. Henkelman", "B. P. Uberuaga", "H. Jonsson"), &
217 : title="A climbing image nudged elastic band method for finding "// &
218 : "saddle points and minimum energy paths", &
219 : source="J. Chem. Phys.", volume="113", pages="9901-9904", &
220 9823 : year=2000, doi="10.1063/1.1329672")
221 :
222 : CALL add_reference(key=Jonsson2000_1, &
223 : authors=s2a("G. Henkelman", "H. Jonsson"), &
224 : title="Improved tangent estimate in the nudged elastic band method for "// &
225 : "finding minimum energy paths and saddle points", &
226 : source="J. Chem. Phys.", volume="113", pages="9978-9985", &
227 9823 : year=2000, doi="10.1063/1.1323224")
228 :
229 : CALL add_reference(key=Jonsson1998, &
230 : authors=s2a("H. Jonsson", "G. Mills", "K. W. Jacobsen"), &
231 : title="Nudged elastic band method for finding minimum energy paths of transitions", &
232 : source="Classical and Quantum Dynamics in Condensed Phase Simulations", pages="385-404", &
233 9823 : year=1998)
234 :
235 : CALL add_reference(key=Elber1987, &
236 : authors=s2a("R. Elber", "M. Karplus"), &
237 : title="A method for determining reaction paths in large molecules: Application to myoglobin", &
238 : source="Chem. Phys. Lett.", volume="139", pages="375-380", &
239 9823 : year=1987, doi="10.1016/0009-2614(87)80576-6")
240 :
241 : CALL add_reference(key=Weber2008, &
242 : authors=s2a("V. Weber", "J. VandeVondele", "J. Hutter", "A. M. N. Niklasson"), &
243 : title="Direct energy functional minimization under orthogonality constraints", &
244 : source="J. Chem. Phys.", volume="128", pages="084113", &
245 9823 : year=2008, doi="10.1063/1.2841077")
246 :
247 : CALL add_reference(key=Stewart2007, &
248 : authors=s2a("J. J. P. Stewart"), &
249 : title="Optimization of parameters for semiempirical methods V: "// &
250 : "Modification of NDDO approximations and application to 70 elements", &
251 : source="J. Mol. Model.", volume="13", pages="1173-1213", &
252 9823 : year=2007, doi="10.1007/s00894-007-0233-4")
253 :
254 : CALL add_reference(key=Repasky2002, &
255 : authors=s2a("M. P. Repasky", "J. Chandrasekhar", "W. L. Jorgensen"), &
256 : title="PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods", &
257 : source="J. Comput. Chem.", volume="23", pages="1601-1622", &
258 9823 : year=2002, doi="10.1002/jcc.10162")
259 :
260 : CALL add_reference(key=Thiel1992, &
261 : authors=s2a("W. Thiel", "A. A. Voityuk"), &
262 : title="Extension of the MNDO formalism tod orbitals: Integral approximations "// &
263 : "and preliminary numerical results", &
264 : source="Theor. Chim. Acta", volume="81", pages="391-404", &
265 9823 : year=1992, doi="10.1007/BF01134863")
266 :
267 : CALL add_reference(key=Stewart1989, &
268 : authors=s2a("J. J. P. Stewart"), &
269 : title="Optimization of parameters for semiempirical methods I. Method", &
270 : source="J. Comput. Chem.", volume="10", pages="209-220", &
271 9823 : year=1989, doi="10.1002/jcc.540100208")
272 :
273 : CALL add_reference(key=Rocha2006, &
274 : authors=s2a("G. B. Rocha", "R. O. Freire", "A. M. Simas", "J. J. P. Stewart"), &
275 : title="RMI: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I", &
276 : source="J. Comput. Chem.", volume="27", pages="1101-1111", &
277 9823 : year=2006, doi="10.1002/jcc.20425")
278 :
279 : CALL add_reference(key=Dewar1985, &
280 : authors=s2a("M. J. S. Dewar", "E. G. Zoebisch", "E. F. Healy", "J. J. P. Stewart"), &
281 : title="Development and use of quantum mechanical molecular models. 76. AM1: a new "// &
282 : "general purpose quantum mechanical molecular model", &
283 : source="J. Am. Chem. Soc.", volume="107", pages="3902-3909", &
284 9823 : year=1985, doi="10.1021/ja00299a024")
285 :
286 : CALL add_reference(key=Dewar1977, &
287 : authors=s2a("M. J. S. Dewar", "W. Thiel"), &
288 : title="Ground states of molecules. 38. The MNDO method. Approximations and parameters", &
289 : source="J. Am. Chem. Soc.", volume="99", pages="4899-4907", &
290 9823 : year=1977, doi="10.1021/ja00457a004")
291 :
292 : CALL add_reference(key=Henkelman1999, &
293 : authors=s2a("G. Henkelman", "H. Jonsson"), &
294 : title="A dimer method for finding saddle points on high dimensional "// &
295 : "potential surfaces using only first derivatives", &
296 : source="J. Chem. Phys.", volume="111", pages="7010-7022", &
297 9823 : year=1999, doi="10.1063/1.480097")
298 :
299 : CALL add_reference(key=Henkelman2014, &
300 : authors=s2a("P. Xiao", "Q. Wu", "G. Henkelman"), &
301 : title="Basin constrained k-dimer method for saddle point finding", &
302 : source="J. Chem. Phys.", volume="141", pages="164111", &
303 9823 : year=2014, doi="10.1063/1.4898664")
304 :
305 : CALL add_reference(key=Aguado2003, &
306 : authors=s2a("A. Aguado", "P. A. Madden"), &
307 : title="Ewald summation of electrostatic multipole interactions up to the quadrupolar level", &
308 : source="J. Chem. Phys.", volume="119", pages="7471-7483", &
309 9823 : year=2003, doi="10.1063/1.1605941")
310 :
311 : CALL add_reference(key=Yamada2000, &
312 : authors=s2a("K. Yamada", "K. Kurosaki", "M. Uno", "S. Yamanaka"), &
313 : title="Evaluation of thermal properties of uranium dioxide by molecular dynamics", &
314 : source="J. Alloys Compd.", volume="307", pages="10-16", &
315 9823 : year=2000, doi="10.1016/S0925-8388(00)00806-9")
316 :
317 : CALL add_reference(key=Tosi1964a, &
318 : authors=s2a("F. G. Fumi", "M. P. Tosi"), &
319 : title="Ionic sizes and born repulsive parameters in the NaCl-type alkali halides—I: "// &
320 : "The Huggins-Mayer and Pauling forms", &
321 : source="J. Phys. Chem. Solids", volume="25", pages="31-43", &
322 9823 : year=1964, doi="10.1016/0022-3697(64)90159-3")
323 :
324 : CALL add_reference(key=Tosi1964b, &
325 : authors=s2a("M. P. Tosi", "F. G. Fumi"), &
326 : title="Ionic sizes and born repulsive parameters in the NaCl-type alkali halides—II: "// &
327 : "The generalized Huggins-Mayer form", &
328 : source="J. Phys. Chem. Solids", volume="25", pages="45-52", &
329 9823 : year=1964, doi="10.1016/0022-3697(64)90160-X")
330 :
331 : CALL add_reference(key=Stillinger1985, &
332 : authors=s2a("F. H. Stillinger", "T. A. Weber"), &
333 : title="Computer simulation of local order in condensed phases of silicon", &
334 : source="Phys. Rev. B", volume="31", pages="5262-5271", &
335 9823 : year=1985, doi="10.1103/PhysRevB.31.5262")
336 :
337 : CALL add_reference(key=Tersoff1988, &
338 : authors=s2a("J. Tersoff"), &
339 : title="Empirical interatomic potential for silicon with improved elastic properties", &
340 : source="Phys. Rev. B", volume="38", pages="9902-9905", &
341 9823 : year=1988, doi="10.1103/PhysRevB.38.9902")
342 :
343 : CALL add_reference(key=Bazant1996, &
344 : authors=s2a("M. Z. Bazant", "E. Kaxiras"), &
345 : title="Modeling of covalent bonding in solids by inversion of cohesive energy curves", &
346 : source="Phys. Rev. Lett.", volume="77", pages="4370-4373", &
347 9823 : year=1996, doi="10.1103/PhysRevLett.77.4370")
348 :
349 : CALL add_reference(key=Bazant1997, &
350 : authors=s2a("M. Z. Bazant", "E. Kaxiras", "J. F. Justo"), &
351 : title="Environment-dependent interatomic potential for bulk silicon", &
352 : source="Phys. Rev. B", volume="56", pages="8542-8552", &
353 9823 : year=1997, doi="10.1103/PhysRevB.56.8542")
354 :
355 : CALL add_reference(key=Lenosky2000, &
356 : authors=s2a("T. J. Lenosky", "B. Sadigh", "E. Alonso", "V. V. Bulatov", &
357 : "T. Diaz de la Rubia", "J. Kim", "A. F. Voter", "J. D. Kress"), &
358 : title="Highly optimized empirical potential model of silicon", &
359 : source="Model. Simul. Mater. Sci. Eng.", volume="8", pages="825-841", &
360 9823 : year=2000, doi="10.1088/0965-0393/8/6/305")
361 :
362 : CALL add_reference(key=Goedecker2002, &
363 : authors=s2a("S. Goedecker"), &
364 : title="Optimization and parallelization of a force field for silicon using OpenMP", &
365 : source="Comput. Phys. Commun.", volume="148", pages="124-135", &
366 9823 : year=2002, doi="10.1016/S0010-4655(02)00466-6")
367 :
368 : CALL add_reference(key=Siepmann1995, &
369 : authors=s2a("J. I. Siepmann", "M. Sprik"), &
370 : title="Influence of surface topology and electrostatic potential on water/electrode systems ", &
371 : source="J. Chem. Phys.", volume="102", pages="511-524", &
372 9823 : year=1995, doi="10.1063/1.469429")
373 :
374 : CALL add_reference(key=Bussi2007, &
375 : authors=s2a("G. Bussi", "D. Donadio", "M. Parrinello"), &
376 : title="Canonical sampling through velocity rescaling", &
377 : source="J. Chem. Phys.", volume="126", pages="014101", &
378 9823 : year=2007, doi="10.1063/1.2408420")
379 :
380 : CALL add_reference(key=Nose1984a, &
381 : authors=s2a("S. Nose"), &
382 : title="A unified formulation of the constant temperature molecular dynamics methods ", &
383 : source="J. Chem. Phys.", volume="81", pages="511-519", &
384 9823 : year=1984, doi="10.1063/1.447334")
385 :
386 : CALL add_reference(key=Nose1984b, &
387 : authors=s2a("S. Nose"), &
388 : title="A molecular dynamics method for simulations in the canonical ensemble", &
389 : source="Mol. Phys.", volume="52", pages="255-268", &
390 9823 : year=1984, doi="10.1080/00268978400101201")
391 :
392 : CALL add_reference(key=VandeVondele2005a, &
393 : authors=s2a("J. VandeVondele", "M. Krack", "F. Mohamed", "M. Parrinello", &
394 : "T. Chassaing", "J. Hutter"), &
395 : title="QUICKSTEP: Fast and accurate density functional calculations "// &
396 : "using a mixed Gaussian and plane waves approach", &
397 : source="Comput. Phys. Commun.", volume="167", pages="103-128", &
398 9823 : year=2005, doi="10.1016/j.cpc.2004.12.014")
399 :
400 : CALL add_reference(key=VandeVondele2003, &
401 : authors=s2a("J. VandeVondele", "J. Hutter"), &
402 : title="An efficient orbital transformation method for electronic structure calculations", &
403 : source="J. Chem. Phys.", volume="118", pages="4365-4369", &
404 9823 : year=2003, doi="10.1063/1.1543154")
405 :
406 : CALL add_reference(key=Laino2005, &
407 : authors=s2a("T. Laino", "F. Mohamed", "A. Laio", "M. Parrinello"), &
408 : title="An efficient real space multigrid QM/MM electrostatic coupling", &
409 : source="J. Chem. Theory Comput.", volume="1", pages="1176-1184", &
410 9823 : year=2005, doi="10.1021/ct050123f")
411 :
412 : CALL add_reference(key=Laino2006, &
413 : authors=s2a("T. Laino", "F. Mohamed", "A. Laio", "M. Parrinello"), &
414 : title="An efficient linear-scaling electrostatic coupling for treating "// &
415 : "periodic boundary conditions in QM/MM simulations", &
416 : source="J. Chem. Theory Comput.", volume="2", pages="1370-1378", &
417 9823 : year=2006, doi="10.1021/ct6001169")
418 :
419 : CALL add_reference(key=Goedecker1996, &
420 : authors=s2a("S. Goedecker", "M. Teter", "J. Hutter"), &
421 : title="Separable dual-space Gaussian pseudopotentials", &
422 : source="Phys. Rev. B", volume="54", pages="1703-1710", &
423 9823 : year=1996, doi="10.1103/PhysRevB.54.1703")
424 :
425 : CALL add_reference(key=Hartwigsen1998, &
426 : authors=s2a("C. Hartwigsen", "S. Goedecker", "J. Hutter"), &
427 : title="Relativistic separable dual-space Gaussian pseudopotentials from H to Rn", &
428 : source="Phys. Rev. B", volume="58", pages="3641-3662", &
429 9823 : year=1998, doi="10.1103/PhysRevB.58.3641")
430 :
431 : CALL add_reference(key=Krack2005, &
432 : authors=s2a("M. Krack"), &
433 : title="Pseudopotentials for H to Kr optimized for "// &
434 : "gradient-corrected exchange-correlation functionals", &
435 : source="Theor. Chem. Acc.", volume="114", pages="145-152", &
436 9823 : year=2005, doi="10.1007/s00214-005-0655-y")
437 :
438 : CALL add_reference(key=Lippert1997, &
439 : authors=s2a("G. Lippert", "J. Hutter", "M. Parrinello"), &
440 : title="A hybrid Gaussian and plane wave density functional scheme", &
441 : source="Mol. Phys.", volume="92", pages="477-487", &
442 9823 : year=1997, doi="10.1080/002689797170220")
443 :
444 : CALL add_reference(key=Lippert1999, &
445 : authors=s2a("G. Lippert", "J. Hutter", "M. Parrinello"), &
446 : title="The Gaussian and augmented-plane-wave density functional method for "// &
447 : "ab initio molecular dynamics simulations", &
448 : source="Theor. Chem. Acc.", volume="103", pages="124-140", &
449 9823 : year=1999, doi="10.1007/s002140050523")
450 :
451 : CALL add_reference(key=Krack2002, &
452 : authors=s2a("M. Krack", "A. Gambirasio", "M. Parrinello"), &
453 : title="Ab initio x-ray scattering of liquid water", &
454 : source="J. Chem. Phys.", volume="117", pages="9409-9412", &
455 9823 : year=2002, doi="10.1063/1.1517040")
456 :
457 : CALL add_reference(key=Krack2000, &
458 : authors=s2a("M. Krack", "M. Parrinello"), &
459 : title="All-electron ab-initio molecular dynamics", &
460 : source="Phys. Chem. Chem. Phys.", volume="2", pages="2105-2112", &
461 9823 : year=2000, doi="10.1039/b001167n")
462 :
463 : CALL add_reference(key=Iannuzzi2007, &
464 : authors=s2a("M. Iannuzzi", "J. Hutter"), &
465 : title="Inner-shell spectroscopy by the Gaussian and augmented plane wave method", &
466 : source="Phys. Chem. Chem. Phys.", volume="9", pages="1599-1610", &
467 9823 : year=2007, doi="10.1039/b615522g")
468 :
469 : CALL add_reference(key=Iannuzzi2006, &
470 : authors=s2a("M. Iannuzzi", "B. Kirchner", "J. Hutter"), &
471 : title="Density functional embedding for molecular systems", &
472 : source="Chem. Phys. Lett.", volume="421", pages="16-20", &
473 9823 : year=2006, doi="10.1016/j.cplett.2005.08.155")
474 :
475 : CALL add_reference(key=Iannuzzi2005, &
476 : authors=s2a("M. Iannuzzi", "T. Chassaing", "T. Wallman", "J. Hutter"), &
477 : title="Ground and excited state density functional calculations with the "// &
478 : "Gaussian and augmented-plane-wave method", &
479 : source="CHIMIA", volume="59", pages="499-503", &
480 9823 : year=2005, doi="10.2533/000942905777676164")
481 :
482 : CALL add_reference(key=Toukmaji1996, &
483 : authors=s2a("A. Y. Toukmaji", "J. A. Board"), &
484 : title="Ewald summation techniques in perspective: A survey", &
485 : source="Comput. Phys. Commun.", volume="95", pages="73-92", &
486 9823 : year=1996, doi="10.1016/0010-4655(96)00016-1")
487 :
488 : CALL add_reference(key=Martyna1999, &
489 : authors=s2a("G. J. Martyna", "M. E. Tuckerman"), &
490 : title="A reciprocal space based method for treating long range interactions in "// &
491 : "ab initio and force-field-based calculations in clusters", &
492 : source="J. Chem. Phys.", volume="110", pages="2810-2821", &
493 9823 : year=1999, doi="10.1063/1.477923")
494 :
495 : CALL add_reference(key=VandeVondele2005b, &
496 : authors=s2a("J. VandeVondele", "M. Sprik"), &
497 : title="A molecular dynamics study of the hydroxyl radical in solution "// &
498 : "applying self-interaction-corrected density functional methods", &
499 : source="Phys. Chem. Chem. Phys.", volume="7", pages="1363-1367", &
500 9823 : year=2005, doi="10.1039/b501603g")
501 :
502 : CALL add_reference(key=Perdew1981, &
503 : authors=s2a("J. P. Perdew", "A. Zunger"), &
504 : title="Self-interaction correction to density-functional approximations for many-electron systems", &
505 : source="Phys. Rev. B", volume="23", pages="5048-5079", &
506 9823 : year=1981, doi="10.1103/PhysRevB.23.5048")
507 :
508 : CALL add_reference(key=Avezac2005, &
509 : authors=s2a("M. d'Avezac", "M. Calandra", "F. Mauri"), &
510 : title="Density functional theory description of hole-trapping in SiO2: "// &
511 : "A self-interaction-corrected approach", &
512 : source="Phys. Rev. B", volume="71", pages="205210", &
513 9823 : year=2005, doi="10.1103/PhysRevB.71.205210")
514 :
515 : CALL add_reference(key=Zhechkov2005, &
516 : authors=s2a("L. Zhechkov", "T. Heine", "S. Patchkovskii", "G. Seifert", "H. A. Duarte"), &
517 : title="An efficient a Posteriori treatment for dispersion interaction in "// &
518 : "density-functional-based tight binding", &
519 : source="J. Chem. Theory Comput.", volume="1", pages="841-847", &
520 9823 : year=2005, doi="10.1021/ct050065y")
521 :
522 : CALL add_reference(key=Elstner1998, &
523 : authors=s2a("M. Elstner", "D. Porezag", "G. Jungnickel", "J. Elsner", &
524 : "M. Haugk", "T. Frauenheim", "S. Suhai", "G. Seifert"), &
525 : title="Self-consistent-charge density-functional tight-binding method for "// &
526 : "simulations of complex materials properties", &
527 : source="Phys. Rev. B", volume="58", pages="7260-7268", &
528 9823 : year=1998, doi="10.1103/PhysRevB.58.7260")
529 :
530 : CALL add_reference(key=Seifert1996, &
531 : authors=s2a("G. Seifert", "D. Porezag", "T. Frauenheim"), &
532 : title="Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme", &
533 : source="Int. J. Quantum Chem.", volume="58", pages="185-192", &
534 9823 : year=1996, doi="10.1002/(SICI)1097-461X(1996)58:2<185::AID-QUA7>3.0.CO;2-U")
535 :
536 : CALL add_reference(key=Porezag1995, &
537 : authors=s2a("D. Porezag", "T. Frauenheim", "T. Kohler", "G. Seifert", "R. Kaschner"), &
538 : title="Construction of tight-binding-like potentials on the basis of density-functional "// &
539 : "theory: Application to carbon", &
540 : source="Phys. Rev. B", volume="51", pages="12947-12957", &
541 9823 : year=1995, doi="10.1103/PhysRevB.51.12947")
542 :
543 : CALL add_reference(key=Frigo2005, &
544 : authors=s2a("M. Frigo", "S. G. Johnson"), &
545 : title="The design and implementation of FFTW3", &
546 : source="Proc. IEEE", volume="93", pages="216-231", &
547 9823 : year=2005, doi="10.1109/JPROC.2004.840301")
548 :
549 : CALL add_reference(key=Genovese2006, &
550 : authors=s2a("L. Genovese", "T. Deutsch", "A. Neelov", "S. Goedecker", "G. Beylkin"), &
551 : title="Efficient solution of Poisson's equation with free boundary conditions", &
552 : source="J. Chem. Phys.", volume="125", pages="074105", &
553 9823 : year=2006, doi="10.1063/1.2335442")
554 :
555 : CALL add_reference(key=Genovese2007, &
556 : authors=s2a("L. Genovese", "T. Deutsch", "S. Goedecker"), &
557 : title="Efficient and accurate three-dimensional Poisson solver for surface problems", &
558 : source="J. Chem. Phys.", volume="127", pages="054704", &
559 9823 : year=2007, doi="10.1063/1.2754685")
560 :
561 : CALL add_reference(key=Minary2003, &
562 : authors=s2a("P. Minary", "G. J. Martyna", "M. E. Tuckerman"), &
563 : title="Algorithms and novel applications based on the isokinetic ensemble. "// &
564 : "I. Biophysical and path integral molecular dynamics", &
565 : source="J. Chem. Phys.", volume="118", pages="2510-2526", &
566 9823 : year=2003, doi="10.1063/1.1534582")
567 :
568 : CALL add_reference(key=Evans1983, &
569 : authors=s2a("D. J. Evans", "W. G. Hoover", "B. H. Failor", "B. Moran", "A. J. C. Ladd"), &
570 : title="Nonequilibrium molecular dynamics via Gauss's principle of least constraint", &
571 : source="Phys. Rev. A", volume="28", pages="1016-1021", &
572 9823 : year=1983, doi="10.1103/PhysRevA.28.1016")
573 :
574 : CALL add_reference(key=Byrd1995, &
575 : authors=s2a("R. H. Byrd", "P. H. Lu", "J. Nocedal", "C. Y. Zhu"), &
576 : title="A Limited Memory Algorithm for Bound Constrained Optimization", &
577 : source="SIAM J. Sci. Comput.", volume="16", pages="1190-1208", &
578 9823 : year=1995, doi="10.1137/0916069")
579 :
580 : CALL add_reference(key=VandeVondele2007, &
581 : authors=s2a("J. VandeVondele", "J. Hutter"), &
582 : title="Gaussian basis sets for accurate calculations on molecular systems "// &
583 : "in gas and condensed phases", &
584 : source="J. Chem. Phys.", volume="127", pages="114105", &
585 9823 : year=2007, doi="10.1063/1.2770708")
586 :
587 : CALL add_reference(key=Ortiz1994, &
588 : authors=s2a("G. Ortiz", "P. Ballone"), &
589 : title="Correlation energy, structure factor, radial distribution function, "// &
590 : "and momentum distribution of the spin-polarized uniform electron gas", &
591 : source="Phys. Rev. B", volume="50", pages="1391-1405", &
592 9823 : year=1994, doi="10.1103/PhysRevB.50.1391")
593 :
594 : CALL add_reference(key=Becke1988, &
595 : authors=s2a("A. D. Becke"), &
596 : title="Density-functional exchange-energy approximation with correct asymptotic behavior", &
597 : source="Phys. Rev. A", volume="38", pages="3098-3100", &
598 9823 : year=1988, doi="10.1103/PhysRevA.38.3098")
599 :
600 : CALL add_reference(key=Perdew1996, &
601 : authors=s2a("J. P. Perdew", "K. Burke", "M. Ernzerhof"), &
602 : title="Generalized gradient approximation made simple", &
603 : source="Phys. Rev. Lett.", volume="77", pages="3865-3868", &
604 9823 : year=1996, doi="10.1103/PhysRevLett.77.3865")
605 :
606 : CALL add_reference(key=Zhang1998, &
607 : authors=s2a("Y. K. Zhang", "W. T. Yang"), &
608 : title="Comment on Generalized gradient approximation made simple", &
609 : source="Phys. Rev. Lett.", volume="80", pages="890-890", &
610 9823 : year=1998, doi="10.1103/PhysRevLett.80.890")
611 :
612 : CALL add_reference(key=Perdew2008, &
613 : authors=s2a("J. P. Perdew", "A. Ruzsinszky", "G. I. Csonka", "O. A. Vydrov", &
614 : "G. E. Scuseria", "L. A. Constantin", "X. Zhou", "K. Burke"), &
615 : title="Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces", &
616 : source="Phys. Rev. Lett.", volume="100", pages="136406-136409", &
617 9823 : year=2008, doi="10.1103/PhysRevLett.100.136406")
618 :
619 : CALL add_reference(key=Lee1988, &
620 : authors=s2a("C. T. Lee", "W. T. Yang", "R. G. Parr"), &
621 : title="Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density", &
622 : source="Phys. Rev. B", volume="37", pages="785-789", &
623 9823 : year=1988, doi="10.1103/PhysRevB.37.785")
624 :
625 : CALL add_reference(key=Heyd2004, &
626 : authors=s2a("J. Heyd", "G. E. Scuseria"), &
627 : title="Assessment and validation of a screened Coulomb hybrid density functional", &
628 : source="J. Chem. Phys.", volume="120", pages="7274-7280", &
629 9823 : year=2004, doi="10.1063/1.1668634")
630 :
631 : CALL add_reference(key=Heyd2003, &
632 : authors=s2a("J. Heyd", "G. E. Scuseria", "M. Ernzerhof"), &
633 : title="Hybrid functionals based on a screened Coulomb potential", &
634 : source="J. Chem. Phys.", volume="118", pages="8207-8215", &
635 9823 : year=2003, doi="10.1063/1.1564060")
636 :
637 : CALL add_reference(key=Heyd2006, &
638 : authors=s2a("J. Heyd", "G. E. Scuseria", "M. Ernzerhof"), &
639 : title="Erratum: Hybrid functionals based on a screened Coulomb potential [J. Chem. Phys. 118, 8207, 2003]", &
640 : source="J. Chem. Phys.", volume="124", pages="219906", &
641 9823 : year=2006, doi="10.1063/1.2204597")
642 :
643 : CALL add_reference(key=Vydrov2006, &
644 : authors=s2a("O. A. Vydrov", "J. Heyd", "A. V. Krukau", "G. E. Scuseria"), &
645 : title="Importance of short-range versus long-range Hartree-Fock exchange "// &
646 : "for the performance of hybrid density functionals", &
647 : source="J. Chem. Phys.", volume="125", pages="074106", &
648 9823 : year=2006, doi="10.1063/1.2244560")
649 :
650 : CALL add_reference(key=Vosko1980, &
651 : authors=s2a("S. H. Vosko", "L. Wilk", "M. Nusair"), &
652 : title="Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis", &
653 : source="Can. J. Phys.", volume="58", pages="1200-1211", &
654 9823 : year=1980, doi="10.1139/p80-159")
655 :
656 : CALL add_reference(key=Essmann1995, &
657 : authors=s2a("U. Essmann", "L. Perera", "M. L. Berkowitz", "T. Darden", &
658 : "H. Lee", "L. G. Pedersen"), &
659 : title="A smooth particle mesh Ewald method", &
660 : source="J. Chem. Phys.", volume="103", pages="8577-8593", &
661 9823 : year=1995, doi="10.1063/1.470117")
662 :
663 : CALL add_reference(key=Ewald1921, &
664 : authors=s2a("P. P. Ewald"), &
665 : title="Die Berechnung optischer und elektrostatischer Gitterpotentiale", &
666 : source="Ann. Phys.", volume="369", pages="253-287", &
667 9823 : year=1921, doi="10.1002/andp.19213690304")
668 :
669 : CALL add_reference(key=Darden1993, &
670 : authors=s2a("T. Darden", "D. York", "L. Pedersen"), &
671 : title="Particle mesh Ewald: An N log(N) method for Ewald sums in large systems ", &
672 : source="J. Chem. Phys.", volume="98", pages="10089-10092", &
673 9823 : year=1993, doi="10.1063/1.464397")
674 :
675 : CALL add_reference(key=Dudarev1997, &
676 : authors=s2a("S. L. Dudarev", "D. N. Manh", "A. P. Sutton"), &
677 : title="Effect of Mott-Hubbard correlations on the electronic structure "// &
678 : "and structural stability of uranium dioxide", &
679 : source="Philos. Mag. B", volume="75", pages="613-628", &
680 9823 : year=1997, doi="10.1080/13642819708202343")
681 :
682 : CALL add_reference(key=Dudarev1998, &
683 : authors=s2a("S. L. Dudarev", "G. A. Botton", "S. Y. Savrasov", "C. J. Humphreys", &
684 : "A. P. Sutton"), &
685 : title="Electron-energy-loss spectra and the structural stability of "// &
686 : "nickel oxide: An LSDA+U study", &
687 : source="Phys. Rev. B", volume="57", pages="1505-1509", &
688 9823 : year=1998, doi="10.1103/PhysRevB.57.1505")
689 :
690 : CALL add_reference(key=Hunt2003, &
691 : authors=s2a("P. Hunt", "M. Sprik", "R. Vuilleumier"), &
692 : title="Thermal versus electronic broadening in the density of states of liquid water", &
693 : source="Chem. Phys. Lett.", volume="376", pages="68-74", &
694 9823 : year=2003, doi="10.1016/S0009-2614(03)00954-0")
695 :
696 : CALL add_reference(key=Guidon2008, &
697 : authors=s2a("M. Guidon", "F. Schiffmann", "J. Hutter", "J. VandeVondele"), &
698 : title="Ab initio molecular dynamics using hybrid density functionals", &
699 : source="J. Chem. Phys.", volume="128", pages="214104", &
700 9823 : year=2008, doi="10.1063/1.2931945")
701 :
702 : CALL add_reference(key=Stewart1982, &
703 : authors=s2a("J. J. P. Stewart", "P. Csaszar", "P. Pulay"), &
704 : title="Fast semi-empirical calculations", &
705 : source="J. Comput. Chem.", volume="3", pages="227-228", &
706 9823 : year=1982, doi="10.1002/jcc.540030214")
707 :
708 : CALL add_reference(key=Tan2025, &
709 : authors=s2a("C. W. Tan", "M. L. Descoteaux", "M. Kotak", "G. de Miranda Nascimento", &
710 : "S. R. Kavanagh", "L. Zichi", "M. Wang", "A. Saluja", "Y. R. Hu", &
711 : "T. Smidt", "A. Johansson", "W. C. Witt", "B. Kozinsky", "A. Musaelian"), &
712 : title="High-performance training and inference for deep equivariant interatomic potentials", &
713 : source="arXiv", pages="2504.16068", &
714 9823 : year=2025, doi="10.48550/arXiv.2504.16068")
715 :
716 : CALL add_reference(key=Tao2003, &
717 : authors=s2a("J. M. Tao", "J. P. Perdew", "V. N. Staroverov", "G. E. Scuseria"), &
718 : title="Climbing the density functional ladder: Nonempirical meta-generalized "// &
719 : "gradient approximation designed for molecules and solids", &
720 : source="Phys. Rev. Lett.", volume="91", pages="146401", &
721 9823 : year=2003, doi="10.1103/PhysRevLett.91.146401")
722 :
723 : CALL add_reference(key=VandeVondele2006, &
724 : authors=s2a("J. VandeVondele", "M. Iannuzzi", "J. Hutter"), &
725 : title="Large scale condensed matter calculations using the Gaussian and "// &
726 : "augmented plane waves method", &
727 : source="Computer Simulations in Condensed Matter Systems: "// &
728 : "From Materials to Chemical Biology, Vol 1", volume="703", pages="287-314", &
729 9823 : year=2006, doi="10.1007/3-540-35273-2_8")
730 :
731 : CALL add_reference(key=Grimme2006, &
732 : authors=s2a("S. Grimme"), &
733 : title="Semiempirical GGA-type density functional constructed with "// &
734 : "a long-range dispersion correction", &
735 : source="J. Comput. Chem.", volume="27", pages="1787-1799", &
736 9823 : year=2006, doi="10.1002/jcc.20495")
737 :
738 : CALL add_reference(key=Grimme2010, &
739 : authors=s2a("S. Grimme", "J. Antony", "S. Ehrlich", "H. Krieg"), &
740 : title="A consistent and accurate ab initio parametrization of density "// &
741 : "functional dispersion correction (DFT-D) for the 94 elements H-Pu", &
742 : source="J. Chem. Phys.", volume="132", pages="154104", &
743 9823 : year=2010, doi="10.1063/1.3382344")
744 :
745 : CALL add_reference(key=Grimme2011, &
746 : authors=s2a("S. Grimme", "S. Ehrlich", "L. Goerigk"), &
747 : title="Effect of the damping function in dispersion corrected density functional theory", &
748 : source="J. Comput. Chem.", volume="32", pages="1456", &
749 9823 : year=2011, doi="10.1002/jcc.21759")
750 :
751 : CALL add_reference(key=Grimme2013, &
752 : authors=s2a("S. Grimme"), &
753 : title="A simplified Tamm-Dancoff density functional approach for the "// &
754 : "electronic excitation spectra of very large molecules", &
755 : source="J. Chem. Phys.", volume="138", pages="244104", &
756 9823 : year=2013, doi="10.1063/1.4811331")
757 :
758 : CALL add_reference(key=Grimme2016, &
759 : authors=s2a("S. Grimme", "C. Bannwarth"), &
760 : title="Ultra-fast computation of electronic spectra for large systems by "// &
761 : "tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)", &
762 : source="J. Chem. Phys.", volume="145", pages="054103", &
763 9823 : year=2016, doi="10.1063/1.4959605")
764 :
765 : CALL add_reference(key=Grimme2017, &
766 : authors=s2a("S. Grimme", "C. Bannwarth", "P. Shushkov"), &
767 : title="A Robust and Accurate Tight-Binding Quantum Chemical Method for "// &
768 : "Structures, Vibrational Frequencies, and Noncovalent Interactions of "// &
769 : "Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1-86)", &
770 : source="J. Chem. Theory Comput.", volume="13", pages="1989", &
771 9823 : year=2017, doi="10.1021/acs.jctc.7b00118")
772 :
773 : CALL add_reference(key=Asgeirsson2017, &
774 : authors=s2a("V. Asgeirsson", "C. A. Bauer", "S. Grimme"), &
775 : title="Quantum chemical calculation of electron ionization mass spectra "// &
776 : "for general organic and inorganic molecules", &
777 : source="Chem. Sci.", volume="8", pages="4879-4895", &
778 9823 : year=2017, doi="10.1039/C7SC00601B")
779 :
780 : CALL add_reference(key=Bannwarth2019, &
781 : authors=s2a("C. Bannwarth", "S. Ehlert", "S. Grimme"), &
782 : title="GFN2-xTB--An Accurate and Broadly Parametrized Self-Consistent "// &
783 : "Tight-Binding Quantum Chemical Method with Multipole Electrostatics "// &
784 : "and Density-Dependent Dispersion Contributions", &
785 : source="J. Chem. Theory Comput.", volume="15", pages="1652-1671", &
786 9823 : year=2019, doi="10.1021/acs.jctc.8b01176")
787 :
788 : CALL add_reference(key=Branduardi2007, &
789 : authors=s2a("D. Branduardi", "F. L. Gervasio", "M. Parrinello"), &
790 : title="From A to B in free energy space", &
791 : source="J. Chem. Phys.", volume="126", pages="054103", &
792 9823 : year=2007, doi="10.1063/1.2432340")
793 :
794 : CALL add_reference(key=Schenter2008, &
795 : authors=s2a("D. T. Chang", "G. K. Schenter", "B. C. Garrett"), &
796 : title="Self-consistent polarization neglect of diatomic differential overlap: "// &
797 : "Applications to water clusters", &
798 : source="J. Chem. Phys.", volume="128", pages="164111", &
799 9823 : year=2008, doi="10.1063/1.2905230")
800 :
801 : CALL add_reference(key=Proynov2007, &
802 : authors=s2a("E. Proynov", "Z. Gan", "J. Kong"), &
803 : title="Analytical representation of the Becke-Roussel exchange functional", &
804 : source="Chem. Phys. Lett.", volume="455", pages="103-109", &
805 9823 : year=2008, doi="10.1016/j.cplett.2008.02.039")
806 :
807 : CALL add_reference(key=BeckeRoussel1989, &
808 : authors=s2a("A. D. Becke", "M. R. Roussel"), &
809 : title="Exchange holes in inhomogeneous systems: A coordinate-space model", &
810 : source="Phys. Rev. A", volume="39", pages="3761-3767", &
811 9823 : year=1989, doi="10.1103/PhysRevA.39.3761")
812 :
813 : CALL add_reference(key=Becke1997, &
814 : authors=s2a("A. D. Becke"), &
815 : title="Density-functional thermochemistry . 5. "// &
816 : "Systematic optimization of exchange-correlation functionals", &
817 : source="J. Chem. Phys.", volume="107", pages="8554-8560", &
818 9823 : year=1997, doi="10.1063/1.475007")
819 :
820 : CALL add_reference(key=Ricci2003, &
821 : authors=s2a("A. Ricci", "G. Ciccotti"), &
822 : title="Algorithms for Brownian dynamics", &
823 : source="Mol. Phys.", volume="101", pages="1927-1931", &
824 9823 : year=2003, doi="10.1080/0026897031000108113")
825 :
826 : CALL add_reference(key=Kolafa2004, &
827 : authors=s2a("J. Kolafa"), &
828 : title="Time-reversible always stable predictor-corrector method for "// &
829 : "molecular dynamics of polarizable molecules", &
830 : source="J. Comput. Chem.", volume="25", pages="335-342", &
831 9823 : year=2004, doi="10.1002/jcc.10385")
832 :
833 : CALL add_reference(key=Kuhne2007, &
834 : authors=s2a("T. D. Kühne", "M. Krack", "F. R. Mohamed", "M. Parrinello"), &
835 : title="Efficient and accurate Car-Parrinello-like approach to "// &
836 : "Born-Oppenheimer molecular dynamics", &
837 : source="Phys. Rev. Lett.", volume="98", pages="066401", &
838 9823 : year=2007, doi="10.1103/PhysRevLett.98.066401", citation_key="Kühne2007")
839 :
840 : CALL add_reference(key=Rengaraj2020, &
841 : authors=s2a("V. Rengaraj", "M. Lass", "C. Plessl", "T. D. Kuhne"), &
842 : title="Accurate Sampling with Noisy Forces from Approximate Computing", &
843 : source="Computation", volume="8", pages="39", &
844 9823 : year=2020, doi="10.3390/computation8020039")
845 :
846 : CALL add_reference(key=Kunert2003, &
847 : authors=s2a("T. Kunert", "R. Schmidt"), &
848 : title="Non-adiabatic quantum molecular dynamics: "// &
849 : "General formalism and case study H-2(+) in strong laser fields", &
850 : source="Eur. Phys. J. D", volume="25", pages="15-24", &
851 9823 : year=2003, doi="10.1140/epjd/e2003-00086-8")
852 :
853 : CALL add_reference(key=Ceriotti2009, &
854 : authors=s2a("M. Ceriotti", "G. Bussi", "M. Parrinello"), &
855 : title="Langevin equation with colored noise for constant-temperature "// &
856 : "molecular dynamics simulations", &
857 : source="Phys. Rev. Lett.", volume="102", pages="020601", &
858 9823 : year=2009, doi="10.1103/PhysRevLett.102.020601")
859 :
860 : CALL add_reference(key=Ceriotti2009b, &
861 : authors=s2a("M. Ceriotti", "G. Bussi", "M. Parrinello"), &
862 : title="Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat", &
863 : source="Phys. Rev. Lett.", volume="103", pages="030603", &
864 9823 : year=2009, doi="10.1103/PhysRevLett.103.030603")
865 :
866 : CALL add_reference(key=Guidon2009, &
867 : authors=s2a("M. Guidon", "J. Hutter", "J. VandeVondele"), &
868 : title="Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations "// &
869 : "Using Gaussian Basis Sets", &
870 : source="J. Chem. Theory Comput.", volume="5", pages="3010-3021", &
871 9823 : year=2009, doi="10.1021/ct900494g")
872 :
873 : CALL add_reference(key=BarducBus2008, &
874 : authors=s2a("A. Barducci", "G. Bussi", "M. Parrinello"), &
875 : title="Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method", &
876 : source="Phys. Rev. Lett.", volume="100", pages="020603", &
877 9823 : year=2008, doi="10.1103/PhysRevLett.100.020603")
878 :
879 : CALL add_reference(key=Guidon2010, &
880 : authors=s2a("M. Guidon", "J. Hutter", "J. VandeVondele"), &
881 : title="Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations", &
882 : source="J. Chem. Theory Comput.", volume="6", pages="2348-2364", &
883 9823 : year=2010, doi="10.1021/ct1002225")
884 :
885 : CALL add_reference(key=Marques2012, &
886 : authors=s2a("M. A. L. Marques", "M. J. T. Oliveira", "T. Burnus"), &
887 : title="LIBXC: A library of exchange and correlation functionals for density functional theory", &
888 : source="Comput. Phys. Commun.", volume="183", pages="2272-2281", &
889 9823 : year=2012, doi="10.1016/j.cpc.2012.05.007")
890 :
891 : CALL add_reference(key=Lehtola2018, &
892 : authors=s2a("S. Lehtola", "C. Steigemann", "M. J. T. Oliveira", "M. A. L. Marques"), &
893 : title="Recent developments in libxc - A comprehensive library of "// &
894 : "functionals for density functional theory", &
895 : source="SoftwareX", volume="7", pages="1-5", &
896 9823 : year=2018, doi="10.1016/j.softx.2017.11.002")
897 :
898 : CALL add_reference(key=Jones2011, &
899 : authors=s2a("A. Jones", "B. Leimkuhler"), &
900 : title="Adaptive stochastic methods for sampling driven molecular systems", &
901 : source="J. Chem. Phys.", volume="135", pages="084125", &
902 9823 : year=2011, doi="10.1063/1.3626941")
903 :
904 : CALL add_reference(key=Bernstein2012, &
905 : authors=s2a("N. Bernstein", "C. Varnai", "I. Solt", "S. A. Winfield", &
906 : "M. C. Payne", "I. Simon", "M. Fuxreiter", "G. Csanyi"), &
907 : title="QM/MM simulation of liquid water with an adaptive quantum region", &
908 : source="Phys. Chem. Chem. Phys.", volume="14", pages="646-656", &
909 9823 : year=2012, doi="10.1039/c1cp22600b")
910 :
911 : CALL add_reference(key=Bernstein2009, &
912 : authors=s2a("N. Bernstein", "J. R. Kermode", "G. Csanyi"), &
913 : title="Hybrid atomistic simulation methods for materials systems", &
914 : source="Rep. Prog. Phys.", volume="72", pages="026501", &
915 9823 : year=2009, doi="10.1088/0034-4885/72/2/026501")
916 :
917 : CALL add_reference(key=Dick1958, &
918 : authors=s2a("B. G. Dick", "A. W. Overhauser"), &
919 : title="Theory of the Dielectric Constants of Alkali Halide Crystals", &
920 : source="Phys. Rev.", volume="112", pages="90", &
921 9823 : year=1958, doi="10.1103/PhysRev.112.90")
922 :
923 : CALL add_reference(key=Mitchell1993, &
924 : authors=s2a("P. J. Mitchell", "D. Fincham"), &
925 : title="Shell model simulations by adiabatic dynamics", &
926 : source="J. Phys. Condens. Matter", volume="5", pages="1031", &
927 9823 : year=1993, doi="10.1088/0953-8984/5/8/006")
928 :
929 : CALL add_reference(key=Devynck2012, &
930 : authors=s2a("F. Devynck", "M. Iannuzzi", "M. Krack"), &
931 : title="Frenkel pair recombinations in UO2: Importance of explicit "// &
932 : "description of polarizability in core-shell molecular dynamics simulations", &
933 : source="Phys. Rev. B", volume="85", pages="184103", &
934 9823 : year=2012, doi="10.1103/PhysRevB.85.184103")
935 :
936 : CALL add_reference(key=VandeVondele2012, &
937 : authors=s2a("J. VandeVondele", "U. Borstnik", "J. Hutter"), &
938 : title="Linear Scaling Self-Consistent Field Calculations with "// &
939 : "Millions of Atoms in the Condensed Phase", &
940 : source="J. Chem. Theory Comput.", volume="8", pages="3565-3573", &
941 9823 : year=2012, doi="10.1021/ct200897x")
942 :
943 : CALL add_reference(key=Niklasson2003, &
944 : authors=s2a("A. M. N. Niklasson", "C. J. Tymczak", "M. Challacombe"), &
945 : title="Trace resetting density matrix purification in O(N) self-consistent-field theory", &
946 : source="J. Chem. Phys.", volume="118", pages="8611-8620", &
947 9823 : year=2003, doi="10.1063/1.1559913")
948 :
949 : CALL add_reference(key=Shao2003, &
950 : authors=s2a("Y. Shao", "C. Saravanan", "M. Head-Gordon", "C. A. White"), &
951 : title="Curvy steps for density matrix-based energy minimization: "// &
952 : "Application to large-scale self-consistent-field calculations", &
953 : source="J. Chem. Phys.", volume="118", pages="6144-6151", &
954 9823 : year=2003, doi="10.1063/1.1558476")
955 :
956 : CALL add_reference(key=VandeVondele2002, &
957 : authors=s2a("J. VandeVondele", "U. Rothlisberger"), &
958 : title="Canonical adiabatic free energy sampling (CAFES): "// &
959 : "A novel method for the exploration of free energy surfaces", &
960 : source="J. Phys. Chem. B", volume="106", pages="203-208", &
961 9823 : year=2002, doi="10.1021/jp013346k")
962 :
963 : CALL add_reference(key=Dion2004, &
964 : authors=s2a("M. Dion", "H. Rydberg", "E. Schroder", "D. C. Langreth", "B. I. Lundqvist"), &
965 : title="Van der Waals density functional for general geometries", &
966 : source="Phys. Rev. Lett.", volume="92", pages="246401", &
967 9823 : year=2004, doi="10.1103/PhysRevLett.92.246401")
968 :
969 : CALL add_reference(key=RomanPerez2009, &
970 : authors=s2a("G. Roman-Perez", "J. M. Soler"), &
971 : title="Efficient Implementation of a van der Waals Density Functional: "// &
972 : "Application to Double-Wall Carbon Nanotubes", &
973 : source="Phys. Rev. Lett.", volume="103", pages="096102", &
974 9823 : year=2009, doi="10.1103/PhysRevLett.103.096102")
975 :
976 : CALL add_reference(key=DelBen2012, &
977 : authors=s2a("M. Del Ben", "J. Hutter", "J. VandeVondele"), &
978 : title="Second-Order Moller-Plesset Perturbation Theory in the Condensed Phase: "// &
979 : "An Efficient and Massively Parallel Gaussian and Plane Waves Approach", &
980 : source="J. Chem. Theory Comput.", volume="8", pages="4177-4188", &
981 9823 : year=2012, doi="10.1021/ct300531w")
982 :
983 : CALL add_reference(key=Sabatini2013, &
984 : authors=s2a("R. Sabatini", "T. Gorni", "S. de Gironcoli"), &
985 : title="Nonlocal van der Waals density functional made simple and efficient", &
986 : source="Phys. Rev. B", volume="87", pages="041108(R)", &
987 9823 : year=2013, doi="10.1103/PhysRevB.87.041108")
988 :
989 : CALL add_reference(key=Walewski2014, &
990 : authors=s2a("L. Walewski", "H. Forbert", "D. Marx"), &
991 : title="Reactive path integral quantum simulations of molecules solvated in superfluid helium", &
992 : source="Comput. Phys. Commun.", volume="185", pages="884-899", &
993 9823 : year=2014, doi="10.1016/j.cpc.2013.12.011")
994 :
995 : CALL add_reference(key=Delben2013, &
996 : authors=s2a("M. Del Ben", "J. Hutter", "J. VandeVondele"), &
997 : title="Electron Correlation in the Condensed Phase from a Resolution of "// &
998 : "Identity Approach Based on the Gaussian and Plane Waves Scheme", &
999 : source="J. Chem. Theory Comput.", volume="9", pages="2654-2671", &
1000 9823 : year=2013, doi="10.1021/ct4002202")
1001 :
1002 : CALL add_reference(key=Kikuchi2009, &
1003 : authors=s2a("Y. Kikuchi", "Y. Imamura", "H. Nakai"), &
1004 : title="One-Body Energy Decomposition Schemes Revisited: Assessment of "// &
1005 : "Mulliken-, Grid-, and Conventional Energy Density Analyses", &
1006 : source="Int. J. Quantum Chem.", volume="109", pages="2464-2473", &
1007 9823 : year=2009, doi="10.1002/qua.22017")
1008 :
1009 : CALL add_reference(key=Putrino2000, &
1010 : authors=s2a("A. Putrino", "D. Sebastiani", "M. Parrinello"), &
1011 : title="Generalized Variational Density Functional Perturbation Theory", &
1012 : source="J. Chem. Phys.", volume="113", pages="7102-7109", &
1013 9823 : year=2000, doi="10.1063/1.1312830")
1014 :
1015 : CALL add_reference(key=Tran2013, &
1016 : authors=s2a("F. Tran", "J. Hutter"), &
1017 : title="Nonlocal van der Waals functionals: The case of rare-gas dimers and solids", &
1018 : source="J. Chem. Phys.", volume="138", pages="204103", &
1019 9823 : year=2013, doi="10.1063/1.4807332")
1020 :
1021 : CALL add_reference(key=Putrino2002, &
1022 : authors=s2a("A. Putrino", "M. Parrinello"), &
1023 : title="Anharmonic Raman Spectra in High-Pressure Ice from Ab Initio Simulations", &
1024 : source="Phys. Rev. Lett.", volume="88", pages="176401", &
1025 9823 : year=2002, doi="10.1103/PhysRevLett.88.176401")
1026 :
1027 : CALL add_reference(key=Sebastiani2001, &
1028 : authors=s2a("D. Sebastiani", "M. Parrinello"), &
1029 : title="A New Ab Initio Approach for NMR Chemical Shifts in Periodic Systems", &
1030 : source="J. Phys. Chem. A", volume="105", pages="1951-1958", &
1031 9823 : year=2001, doi="10.1021/jp002807j")
1032 :
1033 : CALL add_reference(key=Weber2009, &
1034 : authors=s2a("V. Weber", "M. Iannuzzi", "S. Giani", "J. Hutter", "R. Declerck", "M. Waroduier"), &
1035 : title="Magnetic Linear Response Properties Calculations with the "// &
1036 : "Gaussian and Augmanted-Plane-Wave Method", &
1037 : source="J. Chem. Phys.", volume="131", pages="014106", &
1038 9823 : year=2009, doi="10.1063/1.3156803")
1039 :
1040 : CALL add_reference(key=Golze2013, &
1041 : authors=s2a("D. Golze", "M. Iannuzzi", "M. T. Nguyen", "D. Passerone", "J. Hutter"), &
1042 : title="Simulation of Adsorption Processes at Metallic Interfaces: "// &
1043 : "An Image Charge Augmented QM/MM Approach", &
1044 : source="J. Chem. Theory Comput.", volume="9", pages="5086-5097", &
1045 9823 : year=2013, doi="10.1021/ct400698y")
1046 :
1047 : CALL add_reference(key=Golze2015, &
1048 : authors=s2a("D. Golze", "J. Hutter", "M. Iannuzzi"), &
1049 : title="Wetting of water on hexagonal boron nitride@Rh(111): "// &
1050 : "a QM/MM model based on atomic charges derived for nano-structured substrates", &
1051 : source="Phys. Chem. Chem. Phys.", volume="17", pages="14307-14316", &
1052 9823 : year=2015, doi="10.1039/C4CP04638B")
1053 :
1054 : CALL add_reference(key=Golze2017a, &
1055 : authors=s2a("D. Golze", "N. Benedikter", "M. Iannuzzi", "J. Wilhelm", "J. Hutter"), &
1056 : title="Fast evaluation of solid harmonic Gaussian integrals for local "// &
1057 : "resolution-of-the-identity methods and range-separated hybrid functionals", &
1058 : source="J. Chem. Phys.", volume="146", pages="034105", &
1059 9823 : year=2017, doi="10.1063/1.4973510")
1060 :
1061 : CALL add_reference(key=Golze2017b, &
1062 : authors=s2a("D. Golze", "M. Iannuzzi", "J. Hutter"), &
1063 : title="Local Fitting of the Kohn-Sham Density in a Gaussian and "// &
1064 : "Plane Waves Scheme for Large-Scale Density Functional Theory Simulations", &
1065 : source="J. Chem. Theory Comput.", volume="13", pages="2202-2214", &
1066 9823 : year=2017, doi="10.1021/acs.jctc.7b00148")
1067 :
1068 : CALL add_reference(key=Fattebert2002, &
1069 : authors=s2a("J. L. Fattebert", "F. Gygi"), &
1070 : title="Density functional theory for efficient ab initio "// &
1071 : "molecular dynamics simulations in solution", &
1072 : source="J. Comput. Chem.", volume="23", pages="662-666", &
1073 9823 : year=2002, doi="10.1002/jcc.10069")
1074 :
1075 : CALL add_reference(key=Andreussi2012, &
1076 : authors=s2a("O. Andreussi", "I. Dabo", "N. Marzari"), &
1077 : title="Revised self-consistent continuum solvation in electronic-structure calculations", &
1078 : source="J. Chem. Phys.", volume="136", pages="064102", &
1079 9823 : year=2012, doi="10.1063/1.3676407")
1080 :
1081 : CALL add_reference(key=Tuckerman1992, &
1082 : authors=s2a("M. Tuckerman", "B. J. Berne", "G. J. Martyna"), &
1083 : title="Reversible multiple time scale molecular dynamics", &
1084 : source="J. Chem. Phys.", volume="97", pages="1990-2001", &
1085 9823 : year=1992, doi="10.1063/1.463137")
1086 :
1087 : CALL add_reference(key=Goedecker2004, &
1088 : authors=s2a("S. Goedecker"), &
1089 : title="Minima hopping: An efficient search method for the global minimum of "// &
1090 : "the potential energy surface of complex molecular systems", &
1091 : source="J. Chem. Phys.", volume="120", pages="9911-9917", &
1092 9823 : year=2004, doi="10.1063/1.1724816")
1093 :
1094 : CALL add_reference(key=Khaliullin2007, &
1095 : authors=s2a("R. Z. Khaliullin", "E. A. Cobar", "R. C. Lochan", &
1096 : "A. T. Bell", "M. Head-Gordon"), &
1097 : title="Unravelling the origin of intermolecular interactions using "// &
1098 : "absolutely localized molecular orbitals", &
1099 : source="J. Phys. Chem. A", volume="111", pages="8753-8765", &
1100 9823 : year=2007, doi="10.1021/jp073685z")
1101 :
1102 : CALL add_reference(key=Khaliullin2008, &
1103 : authors=s2a("R. Z. Khaliullin", "A. T. Bell", "M. Head-Gordon"), &
1104 : title="Analysis of charge transfer effects in molecular complexes "// &
1105 : "based on absolutely localized molecular orbitals", &
1106 : source="J. Chem. Phys.", volume="128", pages="184112", &
1107 9823 : year=2008, doi="10.1063/1.2912041")
1108 :
1109 : CALL add_reference(key=Khaliullin2013, &
1110 : authors=s2a("R. Z. Khaliullin", "J. VandeVondele", "J. Hutter"), &
1111 : title="Efficient Linear-Scaling Density Functional Theory for Molecular Systems", &
1112 : source="J. Chem. Theory Comput.", volume="9", pages="4421-4427", &
1113 9823 : year=2013, doi="10.1021/ct400595k")
1114 :
1115 : CALL add_reference(key=Hutter2014, &
1116 : authors=s2a("J. Hutter", "M. Iannuzzi", "F. Schiffmann", "J. VandeVondele"), &
1117 : title="CP2K: atomistic simulations of condensed matter systems", &
1118 : source="WIREs Comput Mol Sci.", volume="4", pages="15-25", &
1119 9823 : year=2014, doi="10.1002/wcms.1159")
1120 :
1121 : CALL add_reference(key=Kantorovich2008, &
1122 : authors=s2a("L. Kantorovich"), &
1123 : title="Generalized Langevin equation for solids. I. Rigorous derivation and main properties", &
1124 : source="Phys. Rev. B", volume="78", pages="094304", &
1125 9823 : year=2008, doi="10.1103/PhysRevB.78.094304")
1126 :
1127 : CALL add_reference(key=Kantorovich2008a, &
1128 : authors=s2a("L. Kantorovich", "N. Rompotis"), &
1129 : title="Generalized Langevin equation for solids. II. Stochastic boundary "// &
1130 : "conditions for nonequilibrium molecular dynamics simulations", &
1131 : source="Phys. Rev. B", volume="78", pages="094305", &
1132 9823 : year=2008, doi="10.1103/PhysRevB.78.094305")
1133 :
1134 : CALL add_reference(key=Niklasson2014, &
1135 : authors=s2a("E. Rubensson", "A. Niklasson"), &
1136 : title="Interior Eigenvalues from Density Matrix Expansions in "// &
1137 : "Quantum Mechanical Molecular Dynamics", &
1138 : source="SIAM J. Sci. Comput.", volume="36", pages="B147-B170", &
1139 9823 : year=2014, doi="10.1137/130911585")
1140 :
1141 : CALL add_reference(key=Borstnik2014, &
1142 : authors=s2a("U. Borstnik", "J. VandeVondele", "V. Weber", "J. Hutter"), &
1143 : title="Sparse matrix multiplication: The distributed block-compressed sparse row library", &
1144 : source="Parallel Comput.", volume="40", pages="47-58", &
1145 9823 : year=2014, doi="10.1016/j.parco.2014.03.012")
1146 :
1147 : CALL add_reference(key=Rayson2009, &
1148 : authors=s2a("M. J. Rayson", "P. R. Briddon"), &
1149 : title="Highly efficient method for Kohn-Sham density functional "// &
1150 : "calculations of 500-10 000 atom systems", &
1151 : source="Phys. Rev. B", volume="80", pages="205104", &
1152 9823 : year=2009, doi="10.1103/PhysRevB.80.205104")
1153 :
1154 : CALL add_reference(key=Merlot2014, &
1155 : authors=s2a("P. Merlot", "R. Izsak", "A. Borgo", &
1156 : "T. Kjaergaard", "T. Helgaker", "S. Reine"), &
1157 : title="Charge-constrained auxiliary-density-matrix methods for the "// &
1158 : "Hartree-Fock exchange contribution", &
1159 : source="J. Chem. Phys.", volume="141", pages="094104", &
1160 9823 : year=2014, doi="10.1063/1.4894267")
1161 :
1162 : CALL add_reference(key=Lin2009, &
1163 : authors=s2a("L. Lin", "J. F. Lu", "L. X. Ying", "R. Car", "W. N. E"), &
1164 : title="Fast algorithm for extracting the diagonal of the inverse matrix with "// &
1165 : "application to the electronic structure analysis of metallic systems", &
1166 : source="Commun. Math. Sci.", volume="7", pages="755-777", &
1167 9823 : year=2009, doi="10.4310/CMS.2009.v7.n3.a12")
1168 :
1169 : CALL add_reference(key=Lin2013, &
1170 : authors=s2a("L. Lin", "M. Chen", "C. Yang", "L. He"), &
1171 : title="Accelerating atomic orbital-based electronic structure calculation "// &
1172 : "via pole expansion and selected inversion", &
1173 : source="J. Phys. Condens. Matter", volume="25", pages="295501", &
1174 9823 : year=2013, doi="10.1088/0953-8984/25/29/295501")
1175 :
1176 : CALL add_reference(key=DelBen2015, &
1177 : authors=s2a("M. Del Ben", "O. Schuett", "T. Wentz", "P. Messmer", "J. Hutter", "J. VandeVondele"), &
1178 : title="Enabling simulation at the fifth rung of DFT: "// &
1179 : "Large scale RPA calculations with excellent time to solution", &
1180 : source="Comput. Phys. Commun.", volume="187", pages="120-129", &
1181 9823 : year=2015, doi="10.1016/j.cpc.2014.10.021")
1182 :
1183 : CALL add_reference(key=Souza2002, &
1184 : authors=s2a("I. Souza", "J. Iniguez", "D. Vanderbilt"), &
1185 : title="First-principles approach to insulators in finite electric fields", &
1186 : source="Phys. Rev. Lett.", volume="89", pages="117602", &
1187 9823 : year=2002, doi="10.1103/PhysRevLett.89.117602")
1188 :
1189 : CALL add_reference(key=Umari2002, &
1190 : authors=s2a("P. Umari", "A. Pasquarello"), &
1191 : title="Ab initio molecular dynamics in a finite homogeneous electric field", &
1192 : source="Phys. Rev. Lett.", volume="89", pages="157602", &
1193 9823 : year=2002, doi="10.1103/PhysRevLett.89.157602")
1194 :
1195 : CALL add_reference(key=Stengel2009, &
1196 : authors=s2a("M. Stengel", "N. A. Spaldin", "D. Vanderbilt"), &
1197 : title="Ab initio molecular dynamics in a finite homogeneous electric field "// &
1198 : "Electric displacement as the fundamental variable in electronic-structure calculations", &
1199 : source="Nat. Phys.", volume="5", pages="304-308", &
1200 9823 : year=2009, doi="10.1038/NPHYS1185")
1201 :
1202 : CALL add_reference(key=Luber2014, &
1203 : authors=s2a("S. Luber", "M. Iannuzzi", "J. Hutter"), &
1204 : title="Raman spectra from ab initio molecular dynamics and its "// &
1205 : "application to liquid S-methyloxirane", &
1206 : source="J. Chem. Phys.", volume="141", pages="094503", &
1207 9823 : year=2014, doi="10.1063/1.4894425")
1208 :
1209 : CALL add_reference(key=Berghold2011, &
1210 : authors=s2a("G. Berghold", "M. Parrinello", "J. Hutter"), &
1211 : title="Polarized atomic orbitals for linear scaling methods", &
1212 : source="J. Chem. Phys.", volume="116", pages="1800-1810", &
1213 9823 : year=2002, doi="10.1063/1.1431270")
1214 :
1215 : CALL add_reference(key=DelBen2015b, &
1216 : authors=s2a("M. Del Ben", "J. Hutter", "J. VandeVondele"), &
1217 : title="Forces and stress in second order Moller-Plesset perturbation theory "// &
1218 : "for condensed phase systems within the resolution-of-identity "// &
1219 : "Gaussian and plane waves approach", &
1220 : source="J. Chem. Phys.", volume="143", pages="102803", &
1221 9823 : year=2015, doi="10.1063/1.4919238")
1222 :
1223 : CALL add_reference(key=Campana2009, &
1224 : authors=s2a("C. Campana", "B. Mussard", "T. K. Woo"), &
1225 : title="Electrostatic Potential Derived Atomic Charges for "// &
1226 : "Periodic Systems Using a Modified Error Functional", &
1227 : source="J. Chem. Theory Comput.", volume="5", pages="2866", &
1228 9823 : year=2009, doi="10.1021/ct9003405")
1229 :
1230 : CALL add_reference(key=Schiffmann2015, &
1231 : authors=s2a("F. Schiffmann", "J. VandeVondele"), &
1232 : title="Efficient preconditioning of the electronic structure problem in "// &
1233 : "large scale ab initio molecular dynamics simulations", &
1234 : source="J. Chem. Phys.", volume="142", pages="244117", &
1235 9823 : year=2015, doi="10.1063/1.4922988")
1236 :
1237 : CALL add_reference(key=Bruck2014, &
1238 : authors=s2a("S. Bruck", "M. Calderara", "M. H. Bani-Hashemian", "J. VandeVondele", "M. Luisier"), &
1239 : title="Towards ab-initio simulations of nanowire field-effect transistors", &
1240 : source="2014 International Workshop on Computational Electronics (IWCE)", &
1241 9823 : year=2014, doi="10.1109/IWCE.2014.6865831")
1242 :
1243 : CALL add_reference(key=Rappe1992, &
1244 : authors=s2a("A. K. Rappe", "C. J. Casewit", "K. S. Colwell", "W. A. Goddard", "W. M. Skiff"), &
1245 : title="UFF, a full periodic table force field for molecular mechanics "// &
1246 : "and molecular dynamics simulations", &
1247 : source="J. Am. Chem. Soc.", volume="114", pages="10024-10035", &
1248 9823 : year=1992, doi="10.1021/ja00051a040")
1249 :
1250 : CALL add_reference(key=Monkhorst1976, &
1251 : authors=s2a("H. J. Monkhorst", "J. D. Pack"), &
1252 : title="Special points for Brillouin-zone integrations", &
1253 : source="Phys. Rev. B", volume="13", pages="5188-5192", &
1254 9823 : year=1976, doi="10.1103/PhysRevB.13.5188")
1255 :
1256 : CALL add_reference(key=MacDonald1978, &
1257 : authors=s2a("A. H. MacDonald"), &
1258 : title="Comment on special points for Brillouin-zone integrations", &
1259 : source="Phys. Rev. B", volume="18", pages="5897-5899", &
1260 9823 : year=1978, doi="10.1103/PhysRevB.18.5897")
1261 :
1262 : CALL add_reference(key=Worlton1972, &
1263 : authors=s2a("T. G. Worlton", "J. L. Warren"), &
1264 : title="Group-theoretical analysis of lattice vibrations", &
1265 : source="Comput. Phys. Commun.", volume="3", pages="88-117", &
1266 9823 : year=1972, doi="10.1016/0010-4655(72)90058-6")
1267 :
1268 : CALL add_reference(key=Gilbert2008, &
1269 : authors=s2a("A. T. B. Gilbert", "N. A. Besley", "P. M. W. Gill"), &
1270 : title="Self-consistent field calculations of excited states using the "// &
1271 : "maximum overlap method (MOM)", &
1272 : source="J. Phys. Chem. A", volume="112", pages="13164-13171", &
1273 9823 : year=2008, doi="10.1021/jp801738f")
1274 :
1275 : CALL add_reference(key=Barca2018, &
1276 : authors=s2a("G. M. J. Barca", "A. T. B. Gilbert", "P. M. W. Gill"), &
1277 : title="Simple models for difficult electronic excitations", &
1278 : source="J. Chem. Theory Comput.", volume="14", pages="1501-1509", &
1279 9823 : year=2018, doi="10.1021/acs.jctc.7b00994")
1280 :
1281 : CALL add_reference(key=Schonherr2014, &
1282 : authors=s2a("M. Schonherr", "B. Slater", "J. Hutter", "J. VandeVondele"), &
1283 : title="Dielectric Properties of Water Ice, the Ice Ih/XI Phase Transition, "// &
1284 : "and an Assessment of Density Functional Theory", &
1285 : source="J. Phys. Chem. B", volume="118", pages="590-596", &
1286 9823 : year=2014, doi="10.1021/jp4103355")
1287 :
1288 : CALL add_reference(key=Ceriotti2014, &
1289 : authors=s2a("M. Ceriotti", "J. More", "D. E. Manolopoulos"), &
1290 : title="i-PI: A Python interface for ab initio path integral molecular dynamics simulations", &
1291 : source="Comput. Phys. Commun.", volume="185", pages="1019-1026", &
1292 9823 : year=2014, doi="10.1016/j.cpc.2013.10.027")
1293 :
1294 : CALL add_reference(key=BaniHashemian2016, &
1295 : authors=s2a("M. H. Bani-Hashemian", "S. Bruck", "M. Luisier", "J. VandeVondele"), &
1296 : title="A generalized Poisson solver for first-principles device simulations", &
1297 : source="J. Chem. Phys.", volume="144", pages="044113", &
1298 9823 : year=2016, doi="10.1063/1.4940796")
1299 :
1300 : CALL add_reference(key=Kapil2016, &
1301 : authors=s2a("V. Kapil", "J. VandeVondele", "M. Ceriotti"), &
1302 : title="Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps "// &
1303 : "in real and imaginary time: Using density functional theory to accelerate wavefunction methods", &
1304 : source="J. Chem. Phys.", volume="144", pages="054111", &
1305 9823 : year=2016, doi="10.1063/1.4941091")
1306 :
1307 : CALL add_reference(key=Heinzmann1976, &
1308 : authors=s2a("R. Heinzmann", "R. Ahlrichs"), &
1309 : title="Population analysis based on occupation numbers of modified atomic orbitals (MAOs)", &
1310 : source="Theoret. Chim. Acta", volume="42", pages="33-45", &
1311 9823 : year=1976, doi="10.1007/BF00548289")
1312 :
1313 : CALL add_reference(key=Ehrhardt1985, &
1314 : authors=s2a("C. Ehrhardt", "R. Ahlrichs"), &
1315 : title="Population analysis based on occupation numbers II. Relationship between shared "// &
1316 : "electron numbers and bond energies and characterization of hypervalent contributions", &
1317 : source="Theoret. Chim. Acta", volume="68", pages="231-245", &
1318 9823 : year=1985, doi="10.1007/BF00526774")
1319 :
1320 : CALL add_reference(key=Rybkin2016, &
1321 : authors=s2a("V. V. Rybkin", "J. VandeVondele"), &
1322 : title="Spin-Unrestricted Second-Order Moller-Plesset (MP2) Forces for the Condensed Phase: "// &
1323 : "From Molecular Radicals to F-Centers in Solids", &
1324 : source="J. Chem. Theory Comput.", volume="12", pages="2214-2223", &
1325 9823 : year=2016, doi="10.1021/acs.jctc.6b00015")
1326 :
1327 : CALL add_reference(key=West2006, &
1328 : authors=s2a("D. West", "S. K. Estreicher"), &
1329 : title="First-Principles Calculations of Vibrational Lifetimes and Decay Channels:"// &
1330 : " Hydrogen-Related Modes in Si", &
1331 : source="Phys. Rev. Lett.", volume="96", pages="115504", &
1332 9823 : year=2006, doi="10.1103/PhysRevLett.96.115504")
1333 :
1334 : CALL add_reference(key=Bates2013, &
1335 : authors=s2a("J. E. Bates"), &
1336 : title="Communication: Random phase approximation renormalized many-body perturbation theory", &
1337 : source="J. Chem. Phys.", volume="139", pages="171103", &
1338 9823 : year=2013, doi="10.1063/1.4827254")
1339 :
1340 : CALL add_reference(key=Andermatt2016, &
1341 : authors=s2a("S. Andermatt", "J. Cha", "F. Schiffmann", "J. VandeVondele"), &
1342 : title="Combining Linear-Scaling DFT with Subsystem DFT in Born Oppenheimer "// &
1343 : "and Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in Solution", &
1344 : source="J. Chem. Theory Comput.", volume="12", pages="3214-3227", &
1345 9823 : year=2016, doi="10.1021/acs.jctc.6b00398")
1346 :
1347 : CALL add_reference(key=Zhu2016, &
1348 : authors=s2a("L. Zhu", "M. Amsler", "T. Fuhrer", "B. Schaefer", "S. Faraji", "S. Rostami", &
1349 : "S. A. Ghasemi", "A. Sadeghi", "M. Grauzinyte", "C. Wolverton", "S. Goedecker"), &
1350 : title="A fingerprint based metric for measuring similarities of crystalline structures", &
1351 : source="J. Chem. Phys.", volume="144", pages="034203", &
1352 9823 : year=2016, doi="10.1063/1.4940026")
1353 :
1354 : CALL add_reference(key=Schuett2016, &
1355 : authors=s2a("O. Schuett", "P. Messmer", "J. Hutter", "J. VandeVondele"), &
1356 : title="GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory", &
1357 : source="Electronic Structure Calculations on Graphics Processing Units", pages="173-190", &
1358 9823 : year=2016, doi="10.1002/9781118670712.ch8")
1359 :
1360 : CALL add_reference(key=Schran2020a, &
1361 : authors=s2a("C. Schran", "J. Behler", "D. Marx"), &
1362 : title="Automated Fitting of Neural Network Potentials at Coupled Cluster Accuracy: "// &
1363 : "Protonated Water Clusters as Testing Ground", &
1364 : source="J. Chem. Theory Comput.", volume="16", pages="88-99", &
1365 9823 : year=2020, doi="10.1021/acs.jctc.9b00805")
1366 :
1367 : CALL add_reference(key=Schran2020b, &
1368 : authors=s2a("C. Schran", "K. Brezina", "O. Marsalek"), &
1369 : title="Committee neural network potentials control generalization errors and enable active learning", &
1370 : source="J. Chem. Phys.", volume="153", pages="104105", &
1371 9823 : year=2020, doi="10.1063/5.0016004")
1372 :
1373 : CALL add_reference(key=Behler2007, &
1374 : authors=s2a("J. Behler", "M. Parrinello"), &
1375 : title="Generalized neural-network representation of high-dimensional potential-energy surfaces", &
1376 : source="Phys. Rev. Lett.", volume="98", pages="146401", &
1377 9823 : year=2007, doi="10.1103/PhysRevLett.98.146401")
1378 :
1379 : CALL add_reference(key=Behler2011, &
1380 : authors=s2a("J. Behler"), &
1381 : title="Atom-centered symmetry functions for constructing high-dimensional neural network potentials", &
1382 : source="J. Chem. Phys.", volume="134", pages="074106", &
1383 9823 : year=2011, doi="10.1063/1.3553717")
1384 :
1385 : CALL add_reference(key=Lu2004, &
1386 : authors=s2a("W. C. Lu", "C. Z. Wang", "M. W. Schmidt", "L. Bytautas", "K. M. Ho", "K. Ruedenberg"), &
1387 : title="Molecule intrinsic minimal basis sets. I. Exact resolution of ab initio "// &
1388 : "optimized molecular orbitals in terms of deformed atomic minimal-basis orbitals", &
1389 : source="J. Chem. Phys.", volume="120", pages="2629-2637", &
1390 9823 : year=2004, doi="10.1063/1.1638731")
1391 :
1392 : CALL add_reference(key=Migliore2009, &
1393 : authors=s2a("A. Migliore"), &
1394 : title="Full-electron calculation of effective electronic couplings and excitation energies of charge "// &
1395 : "transfer states: Application to hole transfer in DNA stacks ", &
1396 : source="J. Chem. Phys.", volume="131", pages="114113", &
1397 9823 : year=2009, doi="10.1063/1.3232007")
1398 :
1399 : CALL add_reference(key=Mavros2015, &
1400 : authors=s2a("M. G. Mavros", "T. Van Voorhis"), &
1401 : title="Communication: CDFT-CI couplings can be unreliable when there is fractional charge transfer", &
1402 : source="J. Chem. Phys.", volume="143", pages="231102", &
1403 9823 : year=2015, doi="10.1063/1.4938103")
1404 :
1405 : CALL add_reference(key=Becke1988b, &
1406 : authors=s2a("A. D. Becke"), &
1407 : title="A multicenter numerical integration scheme for polyatomic molecules", &
1408 : source="J. Chem. Phys.", volume="88", pages="2547-2553", &
1409 9823 : year=1988, doi="10.1063/1.454033")
1410 :
1411 : CALL add_reference(key=Holmberg2017, &
1412 : authors=s2a("N. Holmberg", "K. Laasonen"), &
1413 : title="Efficient Constrained Density Functional Theory Implementation for Simulation of "// &
1414 : "Condensed Phase Electron Transfer Reactions", &
1415 : source="J. Chem. Theory Comput.", volume="13", pages="587-601", &
1416 9823 : year=2017, doi="10.1021/acs.jctc.6b01085")
1417 :
1418 : CALL add_reference(key=Marek2014, &
1419 : authors=s2a("A. Marek", "V. Blum", "R. Johanni", "V. Havu", "B. Lang", &
1420 : "T. Auckenthaler", "A. Heinecke", "H. Bungartz", "H. Lederer"), &
1421 : title="The ELPA library: scalable parallel eigenvalue solutions for "// &
1422 : "electronic structure theory and computational science", &
1423 : source="J. Phys. Condens. Matter", volume="26", pages="213201", &
1424 9823 : year=2014, doi="10.1088/0953-8984/26/21/213201")
1425 :
1426 : CALL add_reference(key=VanVoorhis2015, &
1427 : authors=s2a("T. VanVoorhis", "M. Welborn", "J. Chen", "L. Wang"), &
1428 : title="Why many semiempirical molecular orbital fail for liquid water and how to fix them", &
1429 : source="J. Comput. Chem.", volume="36", pages="934-939", &
1430 9823 : year=2015, doi="10.1002/jcc.23887")
1431 :
1432 : CALL add_reference(key=Stoychev2016, &
1433 : authors=s2a("G. L. Stoychev", "A. A. Auer", "F. Neese"), &
1434 : title="Automatic Generation of Auxiliary Basis Sets", &
1435 : source="J. Chem. Theory Comput.", volume="13", pages="554-562", &
1436 9823 : year=2017, doi="10.1021/acs.jctc.6b01041")
1437 :
1438 : CALL add_reference(key=Kondov2007, &
1439 : authors=s2a("I. Kondov", "M. Cizek", "C. Benesch", "H. Wang", "M. Thoss"), &
1440 : title="Quantum dynamics of photoinduced electron-transfer reactions in dye-semiconductor systems: "// &
1441 : "First-principles description and application to coumarin 343-TiO2", &
1442 : source="J. Phys. Chem. C", volume="111", pages="11970-11981", &
1443 9823 : year=2007, doi="10.1021/jp072217m")
1444 :
1445 : CALL add_reference(key=Futera2017, &
1446 : authors=s2a("Z. Futera", "J. Blumberger"), &
1447 : title="Electronic Couplings for Charge Transfer across Molecule/Metal and "// &
1448 : "Molecule/Semiconductor Interfaces: Performance of the Projector Operator-Based Diabatization Approach", &
1449 : source="J. Phys. Chem. C", volume="121", pages="19677-19689", &
1450 9823 : year=2017, doi="10.1021/acs.jpcc.7b06566")
1451 :
1452 : CALL add_reference(key=Bailey2006, &
1453 : authors=s2a("A. R. Rocha", "V. M. Garcia-Suarez", "S. Bailey", "C. Lambert", "J. Ferrer", "S. Sanvito"), &
1454 : title="Spin and molecular electronics in atomically generated orbital landscapes", &
1455 : source="Phys. Rev. B", volume="73", pages="085414", &
1456 9823 : year=2006, doi="10.1103/PhysRevB.73.085414")
1457 :
1458 : CALL add_reference(key=Papior2017, &
1459 : authors=s2a("N. Papior", "N. Lorente", "T. Frederiksen", "A. Garcia", "M. Brandbyge"), &
1460 : title="Improvements on non-equilibrium and transport Green function techniques", &
1461 : source="Comput. Phys. Commun.", volume="212", pages="8-24", &
1462 9823 : year=2017, doi="10.1016/j.cpc.2016.09.022")
1463 :
1464 : CALL add_reference(key=Brieuc2016, &
1465 : authors=s2a("F. Brieuc", "H. Dammak", "M. Hayoun"), &
1466 : title="Quantum thermal Bath for Path Integral Molecular Dynamics Simulation", &
1467 : source="J. Chem. Theory Comput.", volume="12", pages="1351-1359", &
1468 9823 : year=2016, doi="10.1021/acs.jctc.5b01146")
1469 :
1470 : CALL add_reference(key=Huang2011, &
1471 : authors=s2a("C. Huang", "M. Pavone", "E. A. Carter"), &
1472 : title="Quantum mechanical embedding theory based on a unique embedding potential", &
1473 : source="J. Chem. Phys.", volume="134", pages="154110", &
1474 9823 : year=2011, doi="10.1063/1.3577516")
1475 :
1476 : CALL add_reference(key=Heaton_Burgess2007, &
1477 : authors=s2a("T. Heaton-Burgess", "F. A. Bulat", "W. T. Yang"), &
1478 : title="Optimized effective potentials in finite basis sets", &
1479 : source="Phys. Rev. Lett.", volume="98", pages="256401", &
1480 9823 : year=2007, doi="10.1103/PhysRevLett.98.256401")
1481 :
1482 : CALL add_reference(key=Scheiber2018, &
1483 : authors=s2a("H. Scheiber", "Y. Shi", "R. Z. Khaliullin"), &
1484 : title="Compact orbitals enable low-cost linear-scaling ab initio "// &
1485 : "molecular dynamics for weakly-interacting systems", &
1486 : source="J. Chem. Phys.", volume="148", pages="231103", &
1487 9823 : year=2018, doi="10.1063/1.5029939")
1488 :
1489 : CALL add_reference(key=Schuett2018, &
1490 : authors=s2a("O. Schuett", "J. VandeVondele"), &
1491 : title="Machine Learning Adaptive Basis Sets for Efficient Large Scale "// &
1492 : "Density Functional Theory Simulation", &
1493 : source="J. Chem. Theory Comput.", volume="14", pages="4168-4175", &
1494 9823 : year=2018, doi="10.1021/acs.jctc.8b00378")
1495 :
1496 : CALL add_reference(key=Holmberg2018, &
1497 : authors=s2a("N. Holmberg", "K. Laasonen"), &
1498 : title="Diabatic model for electrochemical hydrogen evolution based on "// &
1499 : "constrained DFT configuration interaction", &
1500 : source="J. Chem. Phys.", volume="149", pages="104702", &
1501 9823 : year=2018, doi="10.1063/1.5038959")
1502 :
1503 : CALL add_reference(key=Togo2018, &
1504 : authors=s2a("A. Togo", "I. Tanaka"), &
1505 : title="Spglib : a software library for crystal symmetry search", &
1506 : source="arXiv", pages="1808.01590", &
1507 9823 : year=2018)
1508 :
1509 : CALL add_reference(key=Staub2019, &
1510 : authors=s2a("R. Staub", "M. Iannuzzi", "R. Z. Khaliullin", "S. N. Steinmann"), &
1511 : title="Energy Decomposition Analysis for Metal Surface-Adsorbate Interactions "// &
1512 : "by Block Localized Wave Functions", &
1513 : source="J. Chem. Theory Comput.", volume="15", pages="265-275", &
1514 9823 : year=2019, doi="10.1021/acs.jctc.8b00957")
1515 :
1516 : CALL add_reference(key=Clabaut2020, &
1517 : authors=s2a("P. Clabaut", "P. Fleurat-Lessard", "C. Michel", "S. N. Steinmann"), &
1518 : title="Ten Facets, One Force Field: The GAL19 Force Field for Water-Noble Metal Interfaces", &
1519 : source="J. Chem. Theory Comput.", volume="16", pages="4565-4578", &
1520 9823 : year=2020, doi="10.1021/acs.jctc.0c00091")
1521 :
1522 : CALL add_reference(key=Clabaut2021, &
1523 : authors=s2a("P. Clabaut"), &
1524 : title="Solvation and adsorptions at the solid/water interface: Developments and applications", &
1525 : source="Ph.D. thesis at Université de Lyon", &
1526 9823 : year=2021)
1527 :
1528 : CALL add_reference(key=Richters2018, &
1529 : authors=s2a("D. Richters", "M. Lass", "A. Walther", "C. Plessl", "T. D. Kühne"), &
1530 : title="A General Algorithm to Calculate the Inverse Principal p-th Root of "// &
1531 : "Symmetric Positive Definite Matrices", &
1532 : source="Commun. Comput. Phys.", volume="25", pages="564-585", &
1533 9823 : year=2018, doi="10.4208/cicp.OA-2018-0053")
1534 :
1535 : CALL add_reference(key=Kruse2012, &
1536 : authors=s2a("H. Kruse", "S. Grimme"), &
1537 : title="A geometrical correction for the inter- and intra-molecular basis set superposition error "// &
1538 : "in Hartree-Fock and density functional theory calculations for large systems", &
1539 : source="J. Chem. Phys.", volume="136", pages="154101", &
1540 9823 : year=2012, doi="10.1063/1.3700154")
1541 :
1542 : CALL add_reference(key=Ren2011, &
1543 : authors=s2a("X. Ren", "A. Tkatchenko", "P. Rinke", "M. Scheffler"), &
1544 : title="Beyond the Random-Phase Approximation for the Electron Correlation Energy: "// &
1545 : "The Importance of Single Excitations", &
1546 : source="Phys. Rev. Lett.", volume="106", pages="153003", &
1547 9823 : year=2011, doi="10.1103/PhysRevLett.106.153003")
1548 :
1549 : CALL add_reference(key=Ren2013, &
1550 : authors=s2a("X. Ren", "P. Rinke", "G. Scuseria", "M. Scheffler"), &
1551 : title="Renormalized second-order perturbation theory for the electron correlation energy: "// &
1552 : "Concept, implementation, and benchmarks", &
1553 : source="Phys. Rev. B", volume="88", pages="035120", &
1554 9823 : year=2013, doi="10.1103/PhysRevB.88.035120")
1555 :
1556 : CALL add_reference(key=Martin2003, &
1557 : authors=s2a("R. L. Martin"), &
1558 : title="Natural transition orbitals", &
1559 : source="J. Chem. Phys.", volume="118", pages="4775-4777", &
1560 9823 : year=2003, doi="10.1063/1.1558471")
1561 :
1562 : CALL add_reference(key=Cohen2000, &
1563 : authors=s2a("M. H. Cohen", "D. Frydel", "K. Burke", "E. Engel"), &
1564 : title="Total energy density as an interpretative tool", &
1565 : source="J. Chem. Phys.", volume="113", pages="2990", &
1566 9823 : year=2000, doi="10.1063/1.1286805")
1567 :
1568 : CALL add_reference(key=Rogers2002, &
1569 : authors=s2a("C. L. Rogers", "A. M. Rappe"), &
1570 : title="Geometric formulation of quantum stress fields", &
1571 : source="Phys. Rev. B", volume="65", pages="224117", &
1572 9823 : year=2002, doi="10.1103/PhysRevB.65.224117")
1573 :
1574 : CALL add_reference(key=Filippetti2000, &
1575 : authors=s2a("A. Filippetti", "V. Fiorentini"), &
1576 : title="Theory and applications of the stress density", &
1577 : source="Phys. Rev. B", volume="61", pages="8433", &
1578 9823 : year=2000, doi="10.1103/PhysRevB.61.8433")
1579 :
1580 : CALL add_reference(key=Limpanuparb2011, &
1581 : authors=s2a("T. Limpanuparb", "P. M. W. Gill"), &
1582 : title="Resolutions of the Coulomb Operator: V. The Long-Range Ewald Operator", &
1583 : source="J. Chem. Theory Comput.", volume="7", pages="2353-2357", &
1584 9823 : year=2011, doi="10.1021/ct200305n")
1585 :
1586 : CALL add_reference(key=Yin2017, &
1587 : authors=s2a("W. Yin", "M. Krack", "X. Li", "L. Chen", "L. Liu"), &
1588 : title="Periodic continuum solvation model integrated with "// &
1589 : "first-principles calculations for solid surfaces", &
1590 : source="Prog. Nat. Sci.", volume="27", pages="283-288", &
1591 9823 : year=2017, doi="10.1016/j.pnsc.2017.03.003")
1592 :
1593 : CALL add_reference(key=Goerigk2017, &
1594 : authors=s2a("L. Goerigk", "A. Hansen", "C. Bauer", &
1595 : "S. Ehrlich", "A. Najibi", "S. Grimme"), &
1596 : title="A look at the density functional theory zoo with the advanced GMTKN55 database for "// &
1597 : "general main group thermochemistry, kinetics and noncovalent interactions", &
1598 : source="Phys. Chem. Chem. Phys.", volume="19", pages="32184-32215", &
1599 9823 : year=2017, doi="10.1039/C7CP04913G")
1600 :
1601 : CALL add_reference(key=Wilhelm2016a, &
1602 : authors=s2a("J. Wilhelm", "M. Del Ben", "J. Hutter"), &
1603 : title="GW in the Gaussian and plane waves scheme with application to linear acenes", &
1604 : source="J. Chem. Theory Comput.", volume="12", pages="3623-3635", &
1605 9823 : year=2016, doi="10.1021/acs.jctc.6b00380")
1606 :
1607 : CALL add_reference(key=Wilhelm2016b, &
1608 : authors=s2a("J. Wilhelm", "P. Seewald", "M. Del Ben", "J. Hutter"), &
1609 : title="Large-Scale Cubic-Scaling Random Phase Approximation Correlation", &
1610 : source="J. Chem. Theory Comput.", volume="12", pages="5851-5859", &
1611 9823 : year=2016, doi="10.1021/acs.jctc.6b00840")
1612 :
1613 : CALL add_reference(key=Wilhelm2017, &
1614 : authors=s2a("J. Wilhelm", "J. Hutter"), &
1615 : title="Periodic GW calculations in the Gaussian and plane-waves scheme", &
1616 : source="Phys. Rev. B", volume="95", pages="235123", &
1617 9823 : year=2017, doi="10.1103/PhysRevB.95.235123")
1618 :
1619 : CALL add_reference(key=Wilhelm2018, &
1620 : authors=s2a("J. Wilhelm", "D. Golze", "L. Talirz", "J. Hutter", "C. A. Pignedoli"), &
1621 : title="Toward GW calculations on thousands of atoms", &
1622 : source="J. Phys. Chem. Lett.", volume="9", pages="306-312", &
1623 9823 : year=2018, doi="10.1021/acs.jpclett.7b02740")
1624 :
1625 : CALL add_reference(key=Wilhelm2021, &
1626 : authors=s2a("J. Wilhelm", "P. Seewald", "D. Golze"), &
1627 : title="Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene Nanosheets", &
1628 : source="J. Chem. Theory Comput.", volume="9", pages="1662-1677", &
1629 9823 : year=2021, doi="10.1021/acs.jctc.0c01282")
1630 :
1631 : CALL add_reference(key=Lass2018, &
1632 : authors=s2a("M. Lass", "S. Mohr", "H. Wiebeler", "T. D. Kühne", "C. Plessl"), &
1633 : title="A Massively Parallel Algorithm for the Approximate Calculation of "// &
1634 : "Inverse P-Th Roots of Large Sparse Matrices", &
1635 : source="Proceedings of the Platform for Advanced Scientific Computing (PASC) Conference", &
1636 9823 : year=2018, doi="10.1145/3218176.3218231")
1637 :
1638 : CALL add_reference(key=cp2kqs2020, &
1639 : authors=s2a("T. D. Kühne", "M. Iannuzzi", "M. Del Ben", "V. V. Rybkin", &
1640 : "P. Seewald", "F. Stein", "T. Laino", "R. Z. Khaliullin", &
1641 : "O. Schütt", "F. Schiffmann", "D. Golze", "J. Wilhelm", &
1642 : "S. Chulkov", "M. H. Bani-Hashemian", "V. Weber", &
1643 : "U. Borstnik", "M. Taillefumier", "A. S. Jakobovits", &
1644 : "A. Lazzaro", "H. Pabst", "T. Müller", "R. Schade", "M. Guidon", &
1645 : "S. Andermatt", "N. Holmberg", "G. K. Schenter", "A. Hehn", &
1646 : "A. Bussy", "F. Belleflamme", "G. Tabacchi", "A. Glöß", &
1647 : "M. Lass", "I. Bethune", "C. J. Mundy", "C. Plessl", &
1648 : "M. Watkins", "J. VandeVondele", "M. Krack", "J. Hutter"), &
1649 : title="CP2K: An electronic structure and molecular dynamics software package - Quickstep: "// &
1650 : "Efficient and accurate electronic structure calculations", &
1651 : source="J. Chem. Phys.", volume="152", pages="194103", &
1652 9823 : year=2020, doi="10.1063/5.0007045", citation_key="Kühne2020")
1653 :
1654 : CALL add_reference(key=Iannuzzi2026, &
1655 : authors=s2a("M. Iannuzzi", "J. Wilhelm", "F. Stein", "A. Bussy", &
1656 : "H. Elgabarty", "D. Golze", "A. Hehn", "M. Graml", &
1657 : "S. Marek", "B. Sertcan Gökmen", "C. Schran", "H. Forbert", &
1658 : "R. Z. Khaliullin", "A. Kozhevnikov", "M. Taillefumier", &
1659 : "R. Meli", "V. V. Rybkin", "M. Brehm", "R. Schade", "O. Schütt", &
1660 : "J. V. Pototschnig", "H. Mirhosseini", "A. Knüpfer", "D. Marx", &
1661 : "M. Krack", "J. Hutter", "T. D. Kühne"), &
1662 : title="The CP2K Program Package Made Simple", &
1663 : source="J. Phys. Chem. B", volume="130", pages="1237-1310", &
1664 9823 : year=2026, doi="10.1021/acs.jpcb.5c05851")
1665 :
1666 : CALL add_reference(key=Rycroft2009, &
1667 : authors=s2a("C. H. Rycroft"), &
1668 : title="VORO++: A three-dimensional Voronoi cell library in C++", &
1669 : source="Chaos", volume="19", pages="041111", &
1670 9823 : year=2009, doi="10.1063/1.3215722")
1671 :
1672 : CALL add_reference(key=Thomas2015, &
1673 : authors=s2a("M. Thomas", "M. Brehm", "B. Kirchner"), &
1674 : title="Voronoi dipole moments for the simulation of bulk phase vibrational spectra", &
1675 : source="Phys. Chem. Chem. Phys.", volume="17", pages="3207-3213", &
1676 9823 : year=2015, doi="10.1039/C4CP05272B")
1677 :
1678 : CALL add_reference(key=Brehm2018, &
1679 : authors=s2a("M. Brehm", "M. Thomas"), &
1680 : title="An Efficient Lossless Compression Algorithm for Trajectories of "// &
1681 : "Atom Positions and Volumetric Data", &
1682 : source="J. Chem. Inf. Model.", volume="58", pages="2092-2107", &
1683 9823 : year=2018, doi="10.1021/acs.jcim.8b00501")
1684 :
1685 : CALL add_reference(key=Brehm2020, &
1686 : authors=s2a("M. Brehm", "M. Thomas", "S. Gehrke", "B. Kirchner"), &
1687 : title="TRAVIS - A free analyzer for trajectories from molecular simulation", &
1688 : source="J. Chem. Phys.", volume="152", pages="164105", &
1689 9823 : year=2020, doi="10.1063/5.0005078")
1690 :
1691 : CALL add_reference(key=Shigeta2001, &
1692 : authors=s2a("Y. Shigeta", "A. M. Ferreira", "V. G. Zakrzewski", "J. V. Ortiz"), &
1693 : title="Electron propagator calculations with Kohn–Sham reference states", &
1694 : source="Int. J. Quantum Chem.", volume="85", pages="411-420", &
1695 9823 : year=2001, doi="10.1002/qua.1543")
1696 :
1697 : CALL add_reference(key=Bussy2021a, &
1698 : authors=s2a("A. Bussy", "J. Hutter"), &
1699 : title="Efficient and low-scaling linear-response time-dependent density "// &
1700 : "functional theory implementation for core-level spectroscopy of large and periodic systems", &
1701 : source="Phys. Chem. Chem. Phys.", volume="23", pages="4736-4746", &
1702 9823 : year=2021, doi="10.1039/D0CP06164F")
1703 :
1704 : CALL add_reference(key=Bussy2021b, &
1705 : authors=s2a("A. Bussy", "J. Hutter"), &
1706 : title="First-principles correction scheme for linear-response time-dependent density "// &
1707 : "functional theory calculations of core electronic states", &
1708 : source="J. Chem. Phys.", volume="155", pages="034108", &
1709 9823 : year=2021, doi="10.1063/5.0058124")
1710 :
1711 : CALL add_reference(key=Bussy2023, &
1712 : authors=s2a("A. Bussy", "O. Schuett", "J. Hutter"), &
1713 : title="Sparse tensor based nuclear gradients for periodic Hartree-Fock and "// &
1714 : "low-scaling correlated wave function methods in the CP2K software package: "// &
1715 : "A massively parallel and GPU accelerated implementation.", &
1716 : source="J. Chem. Phys.", volume="158", pages="164109", &
1717 9823 : year=2023, doi="10.1063/5.0144493")
1718 :
1719 : CALL add_reference(key=Bussy2024, &
1720 : authors=s2a("A. Bussy", "J. Hutter"), &
1721 : title="Efficient periodic resolution-of-the-identity Hartree–Fock exchange "// &
1722 : "method with k-point sampling and Gaussian basis sets", &
1723 : source="J. Chem. Phys.", volume="160", pages="064116", &
1724 9823 : year=2024, doi="10.1063/5.0189659")
1725 :
1726 : CALL add_reference(key=Heinecke2016, &
1727 : authors=s2a("A. Heinecke", "G. Henry", "M. Hutchinson", "H. Pabst"), &
1728 : title="LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Generation", &
1729 : source="Proceedings of Intl. Supercomputing Conference", pages="981-991", &
1730 9823 : year=2016, doi="10.1109/SC.2016.83")
1731 :
1732 : CALL add_reference(key=Brehm2021, &
1733 : authors=s2a("M. Brehm", "M. Thomas"), &
1734 : title="Optimized Atomic Partial Charges and Radii Defined by "// &
1735 : "Radical Voronoi Tessellation of Bulk Phase Simulations", &
1736 : source="Molecules", volume="26", pages="1875", &
1737 9823 : year=2021, doi="10.3390/molecules26071875")
1738 :
1739 : CALL add_reference(key=Ditler2021, &
1740 : authors=s2a("E. Ditler", "C. Kumar", "S. Luber"), &
1741 : title="Analytic calculation and analysis of atomic polar tensors for molecules "// &
1742 : "and materials using the Gaussian and plane waves approach", &
1743 : source="J. Chem. Phys.", volume="154", pages="104121", &
1744 9823 : year=2021, doi="10.1063/5.0041056")
1745 :
1746 : CALL add_reference(key=Ditler2022, &
1747 : authors=s2a("E. Ditler", "T. Zimmermann", "C. Kumar", "S. Luber"), &
1748 : title="Implementation of Nuclear Velocity Perturbation and Magnetic Field "// &
1749 : "Perturbation Theory in CP2K and Their Application to Vibrational Circular Dichroism", &
1750 : source="J. Chem. Theory Comput.", volume="18", pages="2448-2461", &
1751 9823 : year=2022, doi="10.1021/acs.jctc.2c00006")
1752 :
1753 : CALL add_reference(key=Mattiat2019, &
1754 : authors=s2a("J. Mattiat", "S. Luber"), &
1755 : title="Vibrational (resonance) Raman optical activity with "// &
1756 : "real time time dependent density functional theory", &
1757 : source="J. Chem. Phys.", volume="151", pages="234110", &
1758 9823 : year=2019, doi="10.1063/1.5132294")
1759 :
1760 : CALL add_reference(key=Mattiat2022, &
1761 : authors=s2a("J. Mattiat", "S. Luber"), &
1762 : title="Comparison of Length, Velocity, and Symmetric Gauges for the Calculation of "// &
1763 : "Absorption and Electric Circular Dichroism Spectra with "// &
1764 : "Real-Time Time-Dependent Density Functional Theory", &
1765 : source="J. Chem. Theory Comput.", volume="18", pages="5513-5526", &
1766 9823 : year=2022, doi="10.1021/acs.jctc.2c00644")
1767 :
1768 : CALL add_reference(key=Belleflamme2023, &
1769 : authors=s2a("F. Belleflamme", "A. Hehn", "M. Iannuzzi", "J. Hutter"), &
1770 : title="A variational formulation of the Harris functional as a correction to "// &
1771 : "approximate Kohn–Sham density functional theory", &
1772 : source="J. Chem. Phys.", volume="158", pages="054111", &
1773 9823 : year=2023, doi="10.1063/5.0122671")
1774 :
1775 : CALL add_reference(key=Knizia2013, &
1776 : authors=s2a("G. Knizia"), &
1777 : title="Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts", &
1778 : source="J. Chem. Theory Comput.", volume="9", pages="4834-4843", &
1779 9823 : year=2013, doi="10.1021/ct400687b")
1780 :
1781 : CALL add_reference(key=Musaelian2023, &
1782 : authors=s2a("A. Musaelian", "S. Batzner", "A. Johansson", &
1783 : "L. Sun", "C. J. Owen", "M. Kornbluth", "B. Kozinsky"), &
1784 : title="Learning local equivariant representations for large-scale atomistic dynamics", &
1785 : source="Nat. Commun.", volume="14", pages="579", &
1786 9823 : year=2023, doi="10.1038/s41467-023-36329-y")
1787 :
1788 : CALL add_reference(key=Eriksen2020, &
1789 : authors=s2a("J. J. Eriksen"), &
1790 : title="Mean-Field density matrix decompositions", &
1791 : source="J. Chem. Phys.", volume="153", pages="214109", &
1792 9823 : year=2020, doi="10.1063/5.0030764")
1793 :
1794 : CALL add_reference(key=Graml2024, &
1795 : authors=s2a("M. Graml", "K. Zollner", &
1796 : "D. Hernangómez-Pérez", "P. E. Faria Junior", "J. Wilhelm"), &
1797 : title="Low-scaling GW algorithm applied to twisted transition-metal dichalcogenide heterobilayers", &
1798 : source="J. Chem. Theory Comput.", volume="20", pages="2202-2208", &
1799 9823 : year=2024, doi="10.1021/acs.jctc.3c01230")
1800 :
1801 : CALL add_reference(key=Wang2018, &
1802 : authors=s2a("H. Wang", "L. Zhang", "J. Han", "W. E"), &
1803 : title="DeePMD-kit: A Deep Learning Package for Many-body Potential Energy "// &
1804 : "Representation and Molecular Dynamics", &
1805 : source="Comput. Phys. Commun.", volume="228", pages=" 178-184", &
1806 9823 : year=2018, doi="10.1016/j.cpc.2018.03.016")
1807 :
1808 : CALL add_reference(key=Zeng2023, &
1809 : authors=s2a("J. Zeng", "D. Zhang", "D. Lu", "P. Mo", "Z. Li", &
1810 : "Y. Chen", "M. Rynik", "L. Huang", "Z. Li", "S. Shi", &
1811 : "Y. Wang", "H. Ye", "P. Tuo", "J. Yang", "Y. Ding", &
1812 : "Y. Li", "D. Tisi", "Q. Zeng", "H. Bao", "Y. Xia", &
1813 : "J. Huang", "K. Muraoka", "Y. Wang", "J. Chang", "F. Yuan", &
1814 : "S. L. Bore", "C. Cai", "Y. Lin", "B. Wang", "J. Xu", &
1815 : "J. Zhu", "C. Luo", "Y. Zhang", "R. E. A. Goodall", &
1816 : "W. Liang", "A. K. Singh", "S. Yao", "J. Zhang", &
1817 : "R. Wentzcovitch", "J. Han", "J. Liu", "W. Jia", "D. M. York", &
1818 : "W. E", "R. Car", "L. Zhang", "H. Wang"), &
1819 : title="DeePMD-kit v2: A software package for deep potential models", &
1820 : source="J. Chem. Phys.", volume="159", pages="054801", &
1821 9823 : year=2023, doi="10.1063/5.0155600")
1822 :
1823 : CALL add_reference(key=Solca2024, &
1824 : authors=s2a("R. Solcà", "M. Simberg", "R. Meli", &
1825 : "A. Invernizzi", "A. Reverdell", "J. Biddiscombe"), &
1826 : title="DLA-Future: A Task-Based Linear Algebra Library "// &
1827 : "Which Provides a GPU-Enabled Distributed Eigensolver", &
1828 : source="Asynchronous Many-Task Systems and Applications (WAMTA2024)", &
1829 9823 : year=2024, doi="10.1007/978-3-031-61763-8_13")
1830 :
1831 : CALL add_reference(key=Caldeweyher2017, &
1832 : authors=s2a("E. Caldeweyher", "C. Bannwarth", "S. Grimme"), &
1833 : title="Extension of the D3 dispersion coefficient model", &
1834 : source="J. Chem. Phys.", volume="147", pages="034112", &
1835 9823 : year=2017, doi="10.1063/1.4993215")
1836 :
1837 : CALL add_reference(key=Caldeweyher2019, &
1838 : authors=s2a("E. Caldeweyher", "S. Ehlert", "A. Hansen", "H. Neugebauer", &
1839 : "S. Spicher", "C. Bannwarth", "S. Grimme"), &
1840 : title="A generally applicable atomic-charge dependent London dispersion correction", &
1841 : source="J. Chem. Phys.", volume="150", pages="154122", &
1842 9823 : year=2019, doi="10.1063/1.5090222")
1843 :
1844 : CALL add_reference(key=Caldeweyher2020, &
1845 : authors=s2a("E. Caldeweyher", "J. M. Mewes", "S. Ehlert", "S. Grimme"), &
1846 : title="Extension and evaluation of the D4 London-dispersion model for periodic systems", &
1847 : source="Phys. Chem. Chem. Phys.", volume="22", pages="8499-8512", &
1848 9823 : year=2020, doi="10.1039/d0cp00502a")
1849 :
1850 : CALL add_reference(key=Freeman1977, &
1851 : authors=s2a("D. L. Freeman"), &
1852 : title="Coupled-cluster expansion applied to the electron gas: Inclusion of ring and exchange effects", &
1853 : source="Phys. Rev. B", volume="15", pages="5512", &
1854 9823 : year=1977, doi="10.1103/PhysRevB.15.5512")
1855 :
1856 : CALL add_reference(key=Gruneis2009, &
1857 : authors=s2a("A. Grueneis", "M. Marsman", "J. Harl", &
1858 : "L. Schimka", "G. Kresse"), &
1859 : title="Making the random phase approximation to electronic correlation accurate", &
1860 : source="J. Chem. Phys.", volume="131", pages="154115", &
1861 9823 : year=2009, doi="10.1063/1.3250347")
1862 :
1863 : CALL add_reference(key=Stein2022, &
1864 : authors=s2a("F. Stein", "J. Hutter"), &
1865 : title="Double-hybrid density functionals for the condensed phase: "// &
1866 : "Gradients, stress tensor, and auxiliary-density matrix method acceleration", &
1867 : source="J. Chem. Phys.", volume="156", pages="024120", &
1868 9823 : year=2022, doi="10.1063/5.0082327")
1869 :
1870 : CALL add_reference(key=Stein2024, &
1871 : authors=s2a("F. Stein", "J. Hutter"), &
1872 : title="Massively parallel implementation of gradients within the random phase approximation: "// &
1873 : "Application to the polymorphs of benzene", &
1874 : source="J. Chem. Phys.", volume="160", pages="024120", &
1875 9823 : year=2024, doi="10.1063/5.0180704")
1876 :
1877 : CALL add_reference(key=Blase2018, &
1878 : authors=s2a("X. Blase", "I. Duchemin", "D. Jacquemin"), &
1879 : title="The Bethe-Salpeter equation in chemistry: relations with TD-DFT, applications and challenges", &
1880 : source="Chem. Soc. Rev.", volume="47", pages="1022-1043", &
1881 9823 : year=2018, doi="10.1039/c7cs00049a")
1882 :
1883 : CALL add_reference(key=Blase2020, &
1884 : authors=s2a("X. Blase", "I. Duchemin", "D. Jacquemin", "P. Loos"), &
1885 : title="The Bethe–Salpeter Equation Formalism: From Physics to Chemistry", &
1886 : source="J. Phys. Chem. Lett", volume="11", pages="7371-7382", &
1887 9823 : year=2020, doi="10.1021/acs.jpclett.0c01875")
1888 :
1889 : CALL add_reference(key=Bruneval2015, &
1890 : authors=s2a("F. Bruneval", "S. M. Hamed", "J. B. Neaton"), &
1891 : title="A systematic benchmark of the ab initio Bethe-Salpeter equation approach for "// &
1892 : "low-lying optical excitations of small organic molecules", &
1893 : source="J. Chem. Phys.", volume="142", pages="244101", &
1894 9823 : year=2015, doi="10.1063/1.4922489")
1895 :
1896 : CALL add_reference(key=Golze2019, &
1897 : authors=s2a("D. Golze", "M. Dvorak", "P. Rinke"), &
1898 : title="The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy", &
1899 : source="Front. Chem.", volume="7", pages="377", &
1900 9823 : year=2019, doi="10.3389/fchem.2019.00377")
1901 :
1902 : CALL add_reference(key=Gui2018, &
1903 : authors=s2a("X. Gui", "C. Holzer", "W. Klopper"), &
1904 : title="Accuracy Assessment of GW Starting Points for Calculating "// &
1905 : "Molecular Excitation Energies Using the Bethe-Salpeter Formalism", &
1906 : source="J. Chem. Theory Comput.", volume="14", pages="2127-2136", &
1907 9823 : year=2018, doi="10.1021/acs.jctc.8b00014")
1908 :
1909 : CALL add_reference(key=Jacquemin2017, &
1910 : authors=s2a("D. Jacquemin", "I. Duchemin", "X. Blase"), &
1911 : title="Is the Bethe-Salpeter Formalism Accurate for Excitation Energies? "// &
1912 : "Comparisons with TD-DFT, CASPT2, and EOM-CCSD", &
1913 : source="J. Phys. Chem. Lett.", volume="8", pages="1524-1529", &
1914 9823 : year=2017, doi="10.1021/acs.jpclett.7b00381")
1915 :
1916 : CALL add_reference(key=Liu2020, &
1917 : authors=s2a("C. Liu", "J. Kloppenburg", "Y. Yao", "X. Ren", "H. Appel", &
1918 : "Y. Kanai", "V. Blum"), &
1919 : title="All-electron ab initio Bethe-Salpeter equation approach to "// &
1920 : "neutral excitations in molecules with numeric atom-centered orbitals", &
1921 : source="J. Chem. Phys.", volume="152", pages="044105", &
1922 9823 : year=2020, doi="10.1063/1.5123290")
1923 :
1924 : CALL add_reference(key=Sander2015, &
1925 : authors=s2a("T. Sander", "E. Maggio", "G. Kresse"), &
1926 : title="Beyond the Tamm-Dancoff approximation for extended systems using exact diagonalization", &
1927 : source="Phys. Rev. B", volume="92", pages="045209", &
1928 9823 : year=2015, doi="10.1103/PhysRevB.92.045209")
1929 :
1930 : CALL add_reference(key=Schreiber2008, &
1931 : authors=s2a("M. Schreiber", "M. R. Silva-Junior", "S. P. A. Sauer", "W. Thiel"), &
1932 : title="Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3", &
1933 : source="J. Chem. Phys.", volume="128", pages="134110", &
1934 9823 : year=2008, doi="10.1063/1.2889385")
1935 :
1936 : CALL add_reference(key=vanSetten2015, &
1937 : authors=s2a("M. J. van Setten", "F. Caruso", "S. Sharifzadeh", "X. Ren", "M. Scheffler", &
1938 : "F. Liu", "J. Lischner", "L. Lin", "J. R. Deslippe", "S. G. Louie", "C. Yang", &
1939 : "F. Weigend", "J. B. Neaton", "F. Evers", "P. Rinke"), &
1940 : title="GW100: Benchmarking G0W0 for Molecular Systems", &
1941 : source="J. Chem. Theory Comput.", volume="11", pages="5665-5687", &
1942 9823 : year=2015, doi="10.1021/acs.jctc.5b00453")
1943 :
1944 : CALL add_reference(key=Setyawan2010, &
1945 : authors=s2a("W. Setyawan", "S. Curtarolo"), &
1946 : title="High-throughput electronic band structure calculations: Challenges and tools", &
1947 : source="Comput. Mater. Sci.", volume="49", pages="299-312", &
1948 9823 : year=2010, doi="10.1016/j.commatsci.2010.05.010")
1949 :
1950 : CALL add_reference(key=Ahart2024, &
1951 : authors=s2a("C. Ahart", "S. Chulkov", "C. Cucinotta"), &
1952 : title="Enabling Ab Initio Molecular Dynamics under Bias: The CP2K+SMEAGOL Interface "// &
1953 : "for Integrating Density Functional Theory and Non-Equilibrium Green Functions", &
1954 : source="J. Chem. Theory Comput.", volume="20", pages="6772-6780", &
1955 9823 : year=2024, doi="10.1021/acs.jctc.4c00371")
1956 :
1957 : CALL add_reference(key=Knysh2024, &
1958 : authors=s2a("I. Knysh", "F. Lipparini", "A. Blondel", "I. Duchemin", "X. Blase", &
1959 : "P.-F. Loos", "D. Jacquemin"), &
1960 : title="Reference CC3 Excitation Energies for Organic Chromophores: "// &
1961 : "Benchmarking TD-DFT, BSE/GW, and Wave Function Methods", &
1962 : source="J. Chem. Theory Comput.", volume="20", pages="8152-8174", &
1963 9823 : year=2024, doi="10.1021/acs.jctc.4c00906")
1964 :
1965 : CALL add_reference(key=Schambeck2024, &
1966 : authors=s2a("M. Schambeck", "D. Golze", "J. Wilhelm"), &
1967 : title="Solving multipole challenges in the GW 100 benchmark enables precise low-scaling GW calculations", &
1968 : source="Phys. Rev. B", volume="110", pages="125146", &
1969 9823 : year=2024, doi="10.1103/PhysRevB.110.125146")
1970 :
1971 : CALL add_reference(key=Pracht2019, &
1972 : authors=s2a("P. Pracht", "E. Caldeweyher", "S. Ehlert", "S. Grimme"), &
1973 : title="A Robust Non-Self-Consistent Tight-Binding Quantum Chemistry Method for large Molecules", &
1974 : source="ChemRxiv", volume="", pages="", &
1975 9823 : year=2019, doi="10.26434/chemrxiv.8326202.v1")
1976 :
1977 : CALL add_reference(key=Mewes2018, &
1978 : authors=s2a("S. Mewes", "F. Plasser", "A. Krylov", "A. Dreuw"), &
1979 : title="Benchmarking Excited-State Calculations Using Exciton Properties", &
1980 : source="J. Chem. Theory Comput.", volume="14", pages="710-725", &
1981 9823 : year=2018, doi="10.1021/acs.jctc.7b01145 ")
1982 :
1983 : CALL add_reference(key=Hehn2022, &
1984 : authors=s2a("A. Hehn", "B. Sertcan", "F. Belleflamme", "S.K. Chulkov", "M. B. Watkins", "J. Hutter"), &
1985 : title="Excited-State Properties for Extended Systems: Efficient Hybrid Density Functional Methods", &
1986 : source="J. Chem. Theory Comput.", volume="18", pages="4186-4202", &
1987 9823 : year=2022, doi="10.1021/acs.jctc.2c00144")
1988 :
1989 : CALL add_reference(key=Hehn2024, &
1990 : authors=s2a("A. Hehn", "B. Sertcan", "F. Belleflamme", "S.K. Chulkov", "M. B. Watkins", "J. Hutter"), &
1991 : title="Correction to 'Excited-State Properties for Extended Systems: Efficient Hybrid Density Functional Methods'", &
1992 : source="J. Chem. Theory Comput.", volume="20", pages="4949-4949", &
1993 9823 : year=2024, doi="10.1021/acs.jctc.4c00604")
1994 :
1995 : CALL add_reference(key=Sertcan2024, &
1996 : authors=s2a("B. Sertcan-Gokmen", "J. Hutter", "A. Hehn"), &
1997 : title="Excited-State Forces with the Gaussian and Augmented Plane Wave Method "// &
1998 : "for the Tamm–Dancoff Approximation of Time-Dependent Density Functional Theory", &
1999 : source="J. Chem. Theory Comput.", volume="20", pages="8494-8504", &
2000 9823 : year=2024, doi="10.1021/acs.jctc.4c00614")
2001 :
2002 : CALL add_reference(key=Drautz2019, &
2003 : authors=s2a("R. Drautz"), &
2004 : title="Atomic cluster expansion for accurate and transferable interatomic potentials", &
2005 : source="Phys. Rev. B", volume="99", pages="014104", &
2006 9823 : year=2019, doi="10.1103/PhysRevB.99.014104")
2007 :
2008 : CALL add_reference(key=Lysogorskiy2021, &
2009 : authors=s2a("Y. Lysogorskiy", "C. van der Ooord", "A. Bochkarev", "S. Menon", &
2010 : "M. Rinaldi", "T. Hammerschmidt", "M. Mrovec", "A. Thompson", "G. Csanyi", &
2011 : "C. Ortner", "R. Drautz"), &
2012 : title="Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon", &
2013 : source="npj Comput. Mater.", volume="7", pages="97", &
2014 9823 : year=2021, doi="10.1038/s41524-021-00559-9")
2015 :
2016 : CALL add_reference(key=Bochkarev2024, &
2017 : authors=s2a("A. Bochkarev", "Y. Lysogorskiy", "R. Drautz"), &
2018 : title="Graph Atomic Cluster Expansion for semilocal interactions beyond equivariant message passing", &
2019 : source="Phys. Rev. X", volume="14", pages="021036", &
2020 9823 : year=2024, doi="10.1103/PhysRevX.14.021036")
2021 :
2022 : CALL add_reference(key=VazdaCruz2021, &
2023 : authors=s2a("V. Vaz da Cruz", "S. Eckert", "A. Fohlisch"), &
2024 : title="TD-DFT simulations of K-edge resonant inelastic X-ray scattering within "// &
2025 : "the restricted subspace approximation", &
2026 : source="Phys. Chem. Chem. Phys.", volume="23", pages="1835-1848", &
2027 9823 : year=2021, doi="10.1039/d0cp04726k")
2028 :
2029 : CALL add_reference(key=Chen2025, &
2030 : authors=s2a("Z. Chen", "Y. Yang"), &
2031 : title="Periodic Constrained Nuclear-Electronic Orbital Density Functional Theory for "// &
2032 : "Nuclear Quantum Effects: Method Development and Application to Hydrogen Adsorption on Pt(111)", &
2033 : source="J. Chem. Theory Comput.", volume="21", pages="7865-7877", &
2034 9823 : year=2025, doi="10.1021/acs.jctc.5c00837")
2035 :
2036 : CALL add_reference(key=Hernandez2025, &
2037 : authors=s2a("L. I. Hernandez-Segura", "S. Luber"), &
2038 : title="Spin-Flip TDDFT within the Sternheimer Formulation:"// &
2039 : " A Gaussian and Plane Wave Implementation", &
2040 : source="J. Phys. Chem. A", volume="129", pages="9798-9809", &
2041 9823 : year=2025, doi="10.1021/acs.jpca.5c05234")
2042 :
2043 : CALL add_reference(key=Marek2025, &
2044 : authors=s2a("Š. Marek", "J. Wilhelm"), &
2045 : title="Linear and Nonlinear Optical Properties of Molecules from "// &
2046 : "Real-Time Propagation Based on the Bethe–Salpeter Equation", &
2047 : source="J. Chem. Theory Comput.", volume="21", pages="9814-9822", &
2048 9823 : year=2025, doi="10.1021/acs.jctc.5c01246")
2049 :
2050 : CALL add_reference(key=Pasquier2025, &
2051 : authors=s2a("R. Pasquier", "M. Camarasa-Gómez", &
2052 : "A. Hehn", "D. Hernangómez-Pérez", "J. Wilhelm"), &
2053 : title="Efficient GW band structure calculations using Gaussian basis functions and application "// &
2054 : "to atomically thin transition-metal dichalcogenides", &
2055 : source="Phys. Rev. B", volume="112", pages="205130", &
2056 9823 : year=2025, doi="10.1103/v4zv-1pf9")
2057 :
2058 : CALL add_reference(key=Hanasaki2025, &
2059 : authors=s2a("K. Hanasaki", "T. Futaii de Jong", "K. Komarov", "R. Kumar", "M. Malis", &
2060 : "J. Mattiat", "L. I. Hernandez-Segura", "L. Schreder", "A. Sinyavskiy", "S. Luber"), &
2061 : title="Exploring Excited-State Electronic Structure, Spectroscopy, "// &
2062 : "and Nonadiabatic Dynamics with CP2K’s Multifaceted Approach", &
2063 : source="J. Phys. Chem. A", volume="129", pages="7313-7344", &
2064 9823 : year=2025, doi="10.1021/acs.jpca.5c02969")
2065 :
2066 : CALL add_reference(key=Mermin1965, &
2067 : authors=s2a("N. D. Mermin"), &
2068 : title="Thermal Properties of the Inhomogeneous Electron Gas", &
2069 : source="Phys. Rev.", volume="137", pages="A1441-A1443", &
2070 9823 : year=1965, doi="10.1103/PhysRev.137.A1441")
2071 :
2072 : CALL add_reference(key=FuHo1983, &
2073 : authors=s2a("C.-L. Fu", "K.-M. Ho"), &
2074 : title="First-principles calculation of the equilibrium ground-state "// &
2075 : "properties of transition metals: Applications to Nb and Mo", &
2076 : source="Phys. Rev. B", volume="28", pages="5480-5486", &
2077 9823 : year=1983, doi="10.1103/PhysRevB.28.5480")
2078 :
2079 : CALL add_reference(key=MethfesselPaxton1989, &
2080 : authors=s2a("M. Methfessel", "A. T. Paxton"), &
2081 : title="High-precision sampling for Brillouin-zone integration in metals", &
2082 : source="Phys. Rev. B", volume="40", pages="3616-3621", &
2083 9823 : year=1989, doi="10.1103/PhysRevB.40.3616")
2084 :
2085 : CALL add_reference(key=Marzari1999, &
2086 : authors=s2a("N. Marzari", "D. Vanderbilt", "A. De Vita", "M. C. Payne"), &
2087 : title="Thermal Contraction and Disordering of the Al(110) Surface", &
2088 : source="Phys. Rev. Lett.", volume="82", pages="3296-3299", &
2089 9823 : year=1999, doi="10.1103/PhysRevLett.82.3296")
2090 :
2091 : CALL add_reference(key=dosSantos2023, &
2092 : authors=s2a("F. J. dos Santos", "N. Marzari"), &
2093 : title="Fermi energy determination for advanced smearing techniques", &
2094 : source="Phys. Rev. B", volume="107", pages="195122", &
2095 9823 : year=2023, doi="10.1103/PhysRevB.107.195122")
2096 :
2097 9823 : END SUBROUTINE add_all_references
2098 :
2099 : END MODULE bibliography
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