Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief collects all references to literature in CP2K
10 : !> as new algorithms / method are included from literature sources
11 : !> we add a citation, to give credit to the authors
12 : !> (often ourselves, but this need not to be the case), and as a form
13 : !> of documentation.
14 : !>
15 : !> reference_manager.F provides an easy way to cite these references from the code
16 : !> (e.g., whenever the relevant part of the code is executed)
17 : !> and to add citations to the input
18 : !> at the end of the run a bibliography is printed that can be used, e.g., in papers
19 : !> \note
20 : !> references need to be input using the ISI citation format, because it is
21 : !> uniform, easy to parse, and can be exported for example from web of science.
22 : !> (mark the reference, and click 'export to reference software', open the resulting file)
23 : !> Furthermore, it can be easily converted to and from using the bibutils tools
24 : !> a collection of easy to use conversion programs that can be found at
25 : !> https://ctan.org/pkg/bibutils by Chris Putnam
26 : !> \author Joost VandeVondele
27 : ! **************************************************************************************************
28 : MODULE bibliography
29 :
30 : USE reference_manager, ONLY: add_reference,&
31 : cite_reference
32 : USE string_utilities, ONLY: s2a
33 : #include "../base/base_uses.f90"
34 :
35 : IMPLICIT NONE
36 :
37 : PRIVATE
38 :
39 : PUBLIC :: cite_reference ! for convenience
40 : PUBLIC :: add_all_references ! f77_interface only
41 :
42 : ! all reference keys
43 : INTEGER, PUBLIC, SAVE :: Richters2018, VandeVondele2005a, VandeVondele2003, &
44 : Laino2005, Laino2006, Goedecker1996, Hartwigsen1998, Krack2005, &
45 : Lippert1997, Lippert1999, Krack2000, Krack2002, Iannuzzi2005, &
46 : Iannuzzi2006, Iannuzzi2007, Toukmaji1996, Martyna1999, &
47 : VandeVondele2005b, Perdew1981, Avezac2005, Porezag1995, &
48 : Seifert1996, Elstner1998, Zhechkov2005, Henkelman1999, Henkelman2014, &
49 : Frigo2005, Nose1984a, Nose1984b, Brelaz1979, Bussi2007, &
50 : Genovese2006, Genovese2007, Evans1983, Minary2003, Byrd1995, &
51 : VandeVondele2007, Ortiz1994, Becke1988, Perdew1996, Zhang1998, &
52 : Perdew2008, Lee1988, Heyd2006, Vydrov2006, Heyd2003, Heyd2004, &
53 : Vosko1980, Aguado2003, Essmann1995, Ewald1921, Darden1993, &
54 : Siepmann1995, Tersoff1988, Tosi1964a, Tosi1964b, Yamada2000, &
55 : Dudarev1997, Dudarev1998, Dewar1977, Dewar1985, Rocha2006, &
56 : Stewart1989, Thiel1992, Repasky2002, Stewart2007, Weber2008, &
57 : Hunt2003, Guidon2008, Elber1987, Jonsson1998, Jonsson2000_1, &
58 : Jonsson2000_2, Wales2004, Stewart1982, E2002, Laino2008, &
59 : Blochl1995, Tao2003, VandeVondele2006, VanVoorhis2015, Hu2007, Grimme2006, &
60 : Branduardi2007, Schenter2008, BeckeRoussel1989, Proynov2007, &
61 : VandenCic2006, Becke1997, Foiles1986, Ricci2003, Kolafa2004, &
62 : Kuhne2007, Kunert2003, Ceriotti2009, ceriotti2009b, Guidon2009, &
63 : BarducBus2008, Grimme2010, Guidon2010, Marques2012, Jones2011, &
64 : Bernstein2009, Bernstein2012, Dick1958, Mitchell1993, &
65 : Devynck2012, VandeVondele2012, Niklasson2003, Shao2003, &
66 : VandeVondele2002, Dion2004, Romanperez2009, DelBen2012, &
67 : Sabatini2013, DelBen2013, Kikuchi2009, Putrino2000, &
68 : Putrino2002, Sebastiani2001, Weber2009, Tran2013, Golze2013, &
69 : Golze2015, Golze2017a, Golze2017b, Tuckerman1992, Zhao1994, &
70 : Tozer1996, Goedecker2004, Rengaraj2020, &
71 : Khaliullin2013, Kruse2012, Hutter2014, Bengtsson1999, Kantorovich2008, &
72 : Kantorovich2008a, Wellendorff2012, Niklasson2014, Borstnik2014, &
73 : Rayson2009, Grimme2011, Fattebert2002, Andreussi2012, &
74 : Khaliullin2007, Khaliullin2008, Merlot2014, Lin2009, Lin2013, &
75 : QUIP_ref, Batzner2022, DelBen2015, Souza2002, Umari2002, Stengel2009, &
76 : Luber2014, Berghold2011, DelBen2015b, Campana2009, &
77 : Schiffmann2015, Bruck2014, Rappe1992, Ceriotti2012, &
78 : Ceriotti2010, Walewski2014, Monkhorst1976, MacDonald1978, &
79 : Gilbert2008, Schonherr2014, Ceriotti2014, BaniHashemian2016, &
80 : Kapil2016, Heinzmann1976, Ehrhardt1985, Rybkin2016, West2006, &
81 : Bates2013, Andermatt2016, Zhu2016, Schuett2016, Lu2004, &
82 : Becke1988b, Migliore2009, Mavros2015, Holmberg2017, Marek2014, &
83 : Stoychev2016, Futera2017, Bailey2006, Papior2017, Lehtola2018, &
84 : Brieuc2016, Barca2018, Scheiber2018, Huang2011, Heaton_Burgess2007, &
85 : Schuett2018, Holmberg2018, Togo2018, Staub2019, Grimme2013, Grimme2016, &
86 : Grimme2017, Kondov2007, Clabaut2020, Clabaut2021, &
87 : Ren2011, Ren2013, Cohen2000, Rogers2002, Filippetti2000, &
88 : Limpanuparb2011, Martin2003, Yin2017, Goerigk2017, &
89 : Wilhelm2016a, Wilhelm2016b, Wilhelm2017, Wilhelm2018, Wilhelm2021, Lass2018, &
90 : cp2kqs2020, Behler2007, Behler2011, Schran2020a, Schran2020b, &
91 : Rycroft2009, Thomas2015, Brehm2018, Brehm2020, Shigeta2001, Heinecke2016, &
92 : Brehm2021, Bussy2021a, Bussy2021b, Ditler2021, Ditler2022, Mattiat2019, &
93 : Mattiat2022, Belleflamme2023, Knizia2013, Musaelian2023, Eriksen2020, &
94 : Bussy2023, Wang2018, Zeng2023, Graml2024, Solca2024, &
95 : Caldeweyher2017, Caldeweyher2019, Caldeweyher2020, Freeman1977, Gruneis2009, &
96 : Stein2022, Stein2024, &
97 : Blase2018, Blase2020, Bruneval2015, Golze2019, Gui2018, Jacquemin2017, Liu2020, &
98 : Sander2015, Schreiber2008, Hueser2013, vanSetten2015, Setyawan2010
99 :
100 : CONTAINS
101 :
102 : ! **************************************************************************************************
103 : !> \brief adds references that can later be cited / printed using the key
104 : !> \par History
105 : !> 08.2007 created [Joost VandeVondele]
106 : !> \note
107 : !> - note that the ISI record is fixed format (line length limited and the
108 : !> first 3 characters can indicate record type)
109 : !> - please add DOI whenever available, this will result in a clickable
110 : !> link in the input reference manual.
111 : ! **************************************************************************************************
112 8412 : SUBROUTINE add_all_references()
113 : CALL add_reference(key=Ceriotti2012, &
114 : authors=s2a("Ceriotti, M", "Manolopoulos, D"), &
115 : title="Efficient First-Principles Calculation "// &
116 : "of the Quantum Kinetic Energy and Momentum Distribution of Nuclei", &
117 : source="PHYSICAL REVIEW LETTERS", volume="109", issue="10", pages="100604", &
118 8412 : year=2012, doi="10.1103/PhysRevLett.109.100604")
119 :
120 : CALL add_reference(key=Ceriotti2010, &
121 : authors=s2a("Ceriotti, M", "Parrinello, M", "Markland, T", "Manolopoulos, D"), &
122 : title="Efficient stochastic thermostatting of path integral molecular dynamics", &
123 : source="JOURNAL OF CHEMICAL PHYSICS", volume="133", issue="12", pages="124104", &
124 8412 : year=2010, doi="10.1063/1.3489925")
125 :
126 : CALL add_reference(key=Wellendorff2012, &
127 : authors=s2a("Wellendorff, J", "Lundgaard, K", "Mogelhoj, A", "Petzold, V", &
128 : "Landis, D", "Norskov, J", "Bligaard, T", "Jacobsen, K"), &
129 : title="Density functionals for surface science: "// &
130 : "Exchange-correlation model development with Bayesian error estimation", &
131 : source="PHYSICAL REVIEW B", volume="85", issue="23", pages="235149", &
132 8412 : year=2012, doi="10.1103/PhysRevB.85.235149")
133 :
134 : CALL add_reference(key=Brelaz1979, &
135 : authors=s2a("Brelaz, D"), &
136 : title="New methods to color the vertices of a graph", &
137 : source="COMMUNICATIONS OF THE ACM", volume="22", issue="4", pages="251-256", &
138 8412 : year=1979, doi="10.1145/359094.359101")
139 :
140 : CALL add_reference(key=Bengtsson1999, &
141 : authors=s2a("BENGTSSON, L"), &
142 : title="DIPOLE CORRECTION FOR SURFACE SUPERCELL CALCULATIONE", &
143 : source="PHYSICAL REVIEW B", volume="59", issue="19", pages="12301-12304", &
144 8412 : year=1999, doi="10.1103/PhysRevB.59.12301")
145 :
146 : CALL add_reference(key=Foiles1986, &
147 : authors=s2a("FOILES, SM", "BASKES, MI", "DAW, MS"), &
148 : title="EMBEDDED-ATOM-METHOD FUNCTIONS FOR THE FCC METALS CU, AG, AU, NI, PD, PT, AND THEIR ALLOYS", &
149 : source="PHYSICAL REVIEW B", volume="33", issue="12", pages="7983-7991", &
150 8412 : year=1986, month=6, day=15, doi="10.1103/PhysRevB.33.7983")
151 :
152 : CALL add_reference(key=QUIP_ref, &
153 : authors=s2a("QUIP"), &
154 : title="libAtoms/QUIP libraries from http://www.libatoms.org, "// &
155 : "please cite web site and references for appropriate potential invoked", &
156 : source="web site", &
157 8412 : year=2014)
158 :
159 : CALL add_reference(key=Batzner2022, &
160 : authors=s2a("Batzner, S", "Musaelian, A", "Sun, L", "Geiger, M", "Mailoa, JP", &
161 : "Kornbluth, M", "Molinari, N", "Smidt, TE", "Kozinsky, B"), &
162 : title="E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials", &
163 : source="Nature Communications", volume="13", pages="2453", &
164 8412 : year=2022, doi="10.1038/s41467-022-29939-5")
165 :
166 : CALL add_reference(key=VandenCic2006, &
167 : authors=s2a("Vanden-Eijnden, E", "Ciccotti, G"), &
168 : title="Second-order integrators for Langevin equations with holonomic constraints", &
169 : source="CHEMICAL PHYSICS LETTERS", volume="429", issue="1-3", pages="310-316", &
170 8412 : year=2006, month=9, day=29, doi="10.1016/j.cplett.2006.07.086")
171 :
172 : CALL add_reference(key=Hu2007, &
173 : authors=s2a("Hu, H", "Lu, ZY", "Elstner, M", "Hermans, J", "Yang, WT"), &
174 : title="Simulating water with the self-consistent-charge "// &
175 : "density functional tight binding method: From molecular clusters to the liquid state", &
176 : source="JOURNAL OF PHYSICAL CHEMISTRY A", volume="111", issue="26", pages="5685-5691", &
177 8412 : year=2007, month=7, day=5, doi="10.1021/jp070308d")
178 :
179 : CALL add_reference(key=Zhao1994, &
180 : authors=s2a("ZHAO, QS", "MORRISON, RC", "PARR, RG"), &
181 : title="From electron densities to Kohn-Sham kinetic energies, "// &
182 : "orbital energies, exchange-correlation potentials, and exchange-correlation energies", &
183 : source="PHYSICAL REVIEW A", volume="50", issue="3", pages="2138-2142", &
184 8412 : year=1994, month=9, day=1, doi="10.1103/PhysRevA.50.2138")
185 :
186 : CALL add_reference(key=Tozer1996, &
187 : authors=s2a("TOZER, DJ", "INGAMELLS, VE", "HANDY, NC"), &
188 : title="EXCHANGE-CORRELATION POTENTIALS", &
189 : source="JOURNAL OF CHEMICAL PHYSICS", volume="105", issue="20", pages="9200-9213", &
190 8412 : year=1996, month=11, day=22, doi="10.1063/1.472753")
191 :
192 : CALL add_reference(key=Blochl1995, &
193 : authors=s2a("BLOCHL, PE"), &
194 : title="ELECTROSTATIC DECOUPLING OF PERIODIC IMAGES OF "// &
195 : "PLANE-WAVE-EXPANDED DENSITIES AND DERIVED ATOMIC POINT CHARGES", &
196 : source="JOURNAL OF CHEMICAL PHYSICS", volume="103", issue="17", pages="7422-7428", &
197 8412 : year=1995, month=11, day=1, doi="10.1063/1.470314")
198 :
199 : CALL add_reference(key=Laino2008, &
200 : authors=s2a("Laino, T", "Hutter, J"), &
201 : title='Notes on "Ewald summation of electrostatic multipole interactions '// &
202 : 'up to quadrupolar level [J. Chem. Phys. 119, 7471 (2003)]', &
203 : source="JOURNAL OF CHEMICAL PHYSICS", volume="129", issue="7", pages="074102", &
204 8412 : year=2008, month=8, day=21, doi="10.1063/1.2970887")
205 :
206 : CALL add_reference(key=E2002, &
207 : authors=s2a("E, WN", "Ren, WQ", "Vanden-Eijnden, E"), &
208 : title="String method for the study of rare events", &
209 : source="PHYSICAL REVIEW B", volume="66", issue="5", pages="052301", &
210 8412 : year=2002, month=8, day=1, doi="10.1103/PhysRevB.66.052301")
211 :
212 : CALL add_reference(key=Wales2004, &
213 : authors=s2a("Trygubenko, SA", "Wales, DJ"), &
214 : title="A doubly nudged elastic band method for finding transition states", &
215 : source="JOURNAL OF CHEMICAL PHYSICS", volume="120", issue="5", pages="2082-2094", &
216 8412 : year=2004, month=2, day=1, doi="10.1063/1.1636455")
217 :
218 : CALL add_reference(key=Jonsson2000_2, &
219 : authors=s2a("Henkelman, G", "Uberuaga, BP", "Jonsson, H"), &
220 : title="A climbing image nudged elastic band method for finding "// &
221 : "saddle points and minimum energy paths", &
222 : source="JOURNAL OF CHEMICAL PHYSICS", volume="113", issue="22", pages="9901-9904", &
223 8412 : year=2000, month=12, day=8, doi="10.1063/1.1329672")
224 :
225 : CALL add_reference(key=Jonsson2000_1, &
226 : authors=s2a("Henkelman, G", "Jonsson, H"), &
227 : title="Improved tangent estimate in the nudged elastic band method for "// &
228 : "finding minimum energy paths and saddle points", &
229 : source="JOURNAL OF CHEMICAL PHYSICS", volume="113", issue="22", pages="9978-9985", &
230 8412 : year=2000, month=12, day=8, doi="10.1063/1.1323224")
231 :
232 : CALL add_reference(key=Jonsson1998, &
233 : authors=s2a("JONSSON, H", "MILLS, G", "JACOBSEN, K W"), &
234 : title="Nudged elastic band method for finding minimum energy paths of transitions", &
235 : source="Classical and Quantum Dynamics in Condensed Phase Simulations", pages="385-404", &
236 8412 : year=1998)
237 :
238 : CALL add_reference(key=Elber1987, &
239 : authors=s2a("ELBER, R", "KARPLUS, M"), &
240 : title="A METHOD FOR DETERMINING REACTION PATHS IN LARGE MOLECULES - APPLICATION TO MYOGLOBIN", &
241 : source="CHEMICAL PHYSICS LETTERS", volume="139", issue="5", pages="375-380", &
242 8412 : year=1987, month=9, day=4, doi="10.1016/0009-2614(87)80576-6")
243 :
244 : CALL add_reference(key=Weber2008, &
245 : authors=s2a("Weber, V", "VandeVondele, J", "Hutter, J", "Niklasson, AMN"), &
246 : title="Direct energy functional minimization under orthogonality constraints", &
247 : source="JOURNAL OF CHEMICAL PHYSICS", volume="128", issue="8", pages="084113", &
248 8412 : year=2008, month=2, day=28, doi="10.1063/1.2841077")
249 :
250 : CALL add_reference(key=Stewart2007, &
251 : authors=s2a("Stewart, JJP"), &
252 : title="Optimization of parameters for semiempirical methods V: "// &
253 : "Modification of NDDO approximations and application to 70 elements", &
254 : source="JOURNAL OF MOLECULAR MODELING", volume="13", issue="12", pages="1173-1213", &
255 8412 : year=2007, month=12, doi="10.1007/s00894-007-0233-4")
256 :
257 : CALL add_reference(key=Repasky2002, &
258 : authors=s2a("Repasky, MP", "Chandrasekhar, J", "Jorgensen, WL"), &
259 : title="PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods", &
260 : source="JOURNAL OF COMPUTATIONAL CHEMISTRY", volume="23", issue="16", pages="1601-1622", &
261 8412 : year=2002, month=12, doi="10.1002/jcc.10162")
262 :
263 : CALL add_reference(key=Thiel1992, &
264 : authors=s2a("THIEL, W", "VOITYUK, AA"), &
265 : title="EXTENSION OF THE MNDO FORMALISM TO D-ORBITALS - "// &
266 : "INTEGRAL APPROXIMATIONS AND PRELIMINARY NUMERICAL RESULTS", &
267 : source="THEORETICA CHIMICA ACTA", volume="81", issue="6", pages="391-404", &
268 8412 : year=1992, month=2, doi="10.1007/BF01134863")
269 :
270 : CALL add_reference(key=Stewart1989, &
271 : authors=s2a("STEWART, JJP"), &
272 : title="OPTIMIZATION OF PARAMETERS FOR SEMIEMPIRICAL METHODS .1. METHOD", &
273 : source="JOURNAL OF COMPUTATIONAL CHEMISTRY", volume="10", issue="2", pages="209-220", &
274 8412 : year=1989, month=3, doi="10.1002/jcc.540100208")
275 :
276 : CALL add_reference(key=Rocha2006, &
277 : authors=s2a("Rocha, GB", "Freire, RO", "Simas, AM", "Stewart, JJP"), &
278 : title="RMI: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I", &
279 : source="JOURNAL OF COMPUTATIONAL CHEMISTRY", volume="27", issue="10", pages="1101-1111", &
280 8412 : year=2006, month=7, day=30, doi="10.1002/jcc.20425")
281 :
282 : CALL add_reference(key=Dewar1985, &
283 : authors=s2a("DEWAR, MJS", "ZOEBISCH, EG", "HEALY, EF", "STEWART, JJP"), &
284 : title="THE DEVELOPMENT AND USE OF QUANTUM-MECHANICAL MOLECULAR-MODELS .76. AM1 - "// &
285 : "A NEW GENERAL-PURPOSE QUANTUM-MECHANICAL MOLECULAR-MODEL", &
286 : source="JOURNAL OF THE AMERICAN CHEMICAL SOCIETY", volume="107", issue="13", pages="3902-3909", &
287 8412 : year=1985, doi="10.1021/ja00299a024")
288 :
289 : CALL add_reference(key=Dewar1977, &
290 : authors=s2a("DEWAR, MJS", "THIEL, W"), &
291 : title="GROUND-STATES OF MOLECULES .38. MNDO METHOD - APPROXIMATIONS AND PARAMETERS", &
292 : source="JOURNAL OF THE AMERICAN CHEMICAL SOCIETY", volume="99", issue="15", pages="4899-4907", &
293 8412 : year=1977, doi="10.1021/ja00457a004")
294 :
295 : CALL add_reference(key=Henkelman1999, &
296 : authors=s2a("Henkelman, G", "Jonsson, H"), &
297 : title="A dimer method for finding saddle points on high dimensional "// &
298 : "potential surfaces using only first derivatives", &
299 : source="JOURNAL OF CHEMICAL PHYSICS", volume="111", issue="15", pages="7010-7022", &
300 8412 : year=1999, month=10, day=15, doi="10.1063/1.480097")
301 :
302 : CALL add_reference(key=Henkelman2014, &
303 : authors=s2a("Xiao, P, Wu, Q, Henkelman, G"), &
304 : title="Basin constrained k-dimer method for saddle point finding", &
305 : source="JOURNAL OF CHEMICAL PHYSICS", volume="141", issue="16", pages="164111", &
306 8412 : year=2014, month=10, day=15, doi="10.1063/1.4898664")
307 :
308 : CALL add_reference(key=Aguado2003, &
309 : authors=s2a("Aguado, A", "Madden, PA"), &
310 : title="Ewald summation of electrostatic multipole interactions up to the quadrupolar level", &
311 : source="JOURNAL OF CHEMICAL PHYSICS", volume="119", issue="14", pages="7471-7483", &
312 8412 : year=2003, month=10, day=8, doi="10.1063/1.1605941")
313 :
314 : CALL add_reference(key=Yamada2000, &
315 : authors=s2a("Yamada, K", "Kurosaki, K", "Uno, M", "Yamanaka, S"), &
316 : title="Evaluation of thermal properties of uranium dioxide by molecular dynamics", &
317 : source="JOURNAL OF ALLOYS AND COMPOUNDS", volume="307", pages="10-16", &
318 8412 : year=2000, month=7, day=14, doi="10.1016/S0925-8388(00)00806-9")
319 :
320 : CALL add_reference(key=Tosi1964a, &
321 : authors=s2a("FUMI, FG", "TOSI, MP"), &
322 : title="IONIC SIZES + BORN REPULSIVE PARAMETERS IN NACL-TYPE ALKALI HALIDES "// &
323 : ".I. HUGGINS-MAYER + PAULING FORMS", &
324 : source="JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS", volume="25", issue="1", pages="31-43", &
325 8412 : year=1964, doi="10.1016/0022-3697(64)90159-3")
326 :
327 : CALL add_reference(key=Tosi1964b, &
328 : authors=s2a("TOSI, MP", "FUMI, FG"), &
329 : title="IONIC SIZES + BORN REPULSIVE PARAMETERS IN NACL-TYPE ALKALI HALIDES .2. GENERALIZED", &
330 : source="JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS", volume="25", issue="1", pages="45-52", &
331 8412 : year=1964, doi="10.1016/0022-3697(64)90160-X")
332 :
333 : CALL add_reference(key=Tersoff1988, &
334 : authors=s2a("TERSOFF, J"), &
335 : title="EMPIRICAL INTERATOMIC POTENTIAL FOR SILICON WITH IMPROVED ELASTIC PROPERTIES", &
336 : source="PHYSICAL REVIEW B", volume="38", issue="14", pages="9902-9905", &
337 8412 : year=1988, month=11, day=15, doi="10.1103/PhysRevB.38.9902")
338 :
339 : CALL add_reference(key=Siepmann1995, &
340 : authors=s2a("SIEPMANN, JI", "SPRIK, M"), &
341 : title="INFLUENCE OF SURFACE TOPOLOGY AND ELECTROSTATIC POTENTIAL ON WATER/ELECTRODE SYSTEMS", &
342 : source="JOURNAL OF CHEMICAL PHYSICS", volume="102", issue="1", pages="511-524", &
343 8412 : year=1995, month=1, day=1, doi="10.1063/1.469429")
344 :
345 : CALL add_reference(key=Bussi2007, &
346 : authors=s2a("Bussi, G", "Donadio, D", "Parrinello, M"), &
347 : title="Canonical sampling through velocity rescaling", &
348 : source="JOURNAL OF CHEMICAL PHYSICS", volume="126", issue="1", pages="014101", &
349 8412 : year=2007, month=1, day=7, doi="10.1063/1.2408420")
350 :
351 : CALL add_reference(key=Nose1984a, &
352 : authors=s2a("NOSE, S"), &
353 : title="A UNIFIED FORMULATION OF THE CONSTANT TEMPERATURE MOLECULAR-DYNAMICS METHODS", &
354 : source="JOURNAL OF CHEMICAL PHYSICS", volume="81", issue="1", pages="511-519", &
355 8412 : year=1984, doi="10.1063/1.447334")
356 :
357 : CALL add_reference(key=Nose1984b, &
358 : authors=s2a("NOSE, S"), &
359 : title="A MOLECULAR-DYNAMICS METHOD FOR SIMULATIONS IN THE CANONICAL ENSEMBLE", &
360 : source="MOLECULAR PHYSICS", volume="52", issue="2", pages="255-268", &
361 8412 : year=1984, doi="10.1080/00268978400101201")
362 :
363 : CALL add_reference(key=VandeVondele2005a, &
364 : authors=s2a("VandeVondele, J", "Krack, M", "Mohamed, F", "Parrinello, M", &
365 : "Chassaing, T", "Hutter, J"), &
366 : title="QUICKSTEP: Fast and accurate density functional calculations "// &
367 : "using a mixed Gaussian and plane waves approach", &
368 : source="COMPUTER PHYSICS COMMUNICATIONS", volume="167", issue="2", pages="103-128", &
369 8412 : year=2005, month=4, day=15, doi="10.1016/j.cpc.2004.12.014")
370 :
371 : CALL add_reference(key=VandeVondele2003, &
372 : authors=s2a("VandeVondele, J", "Hutter, J"), &
373 : title="An efficient orbital transformation method for electronic structure calculations", &
374 : source="JOURNAL OF CHEMICAL PHYSICS", volume="118", issue="10", pages="4365-4369", &
375 8412 : year=2003, month=3, day=8, doi="10.1063/1.1543154")
376 :
377 : CALL add_reference(key=Laino2005, &
378 : authors=s2a("Laino, T", "Mohamed, F", "Laio, A", "Parrinello, M"), &
379 : title="An efficient real space multigrid QM/MM electrostatic coupling", &
380 : source="JOURNAL OF CHEMICAL THEORY AND COMPUTATION", volume="1", issue="6", pages="1176-1184", &
381 8412 : year=2005, month=11, doi="10.1021/ct050123f")
382 :
383 : CALL add_reference(key=Laino2006, &
384 : authors=s2a("Laino, T", "Mohamed, F", "Laio, A", "Parrinello, M"), &
385 : title="An efficient linear-scaling electrostatic coupling for treating "// &
386 : "periodic boundary conditions in QM/MM simulations", &
387 : source="JOURNAL OF CHEMICAL THEORY AND COMPUTATION", volume="2", issue="5", pages="1370-1378", &
388 8412 : year=2006, month=9, day=12, doi="10.1021/ct6001169")
389 :
390 : CALL add_reference(key=Goedecker1996, &
391 : authors=s2a("Goedecker, S", "Teter, M", "Hutter, J"), &
392 : title="Separable dual-space Gaussian pseudopotentials", &
393 : source="PHYSICAL REVIEW B", volume="54", issue="3", pages="1703-1710", &
394 8412 : year=1996, month=7, day=15, doi="10.1103/PhysRevB.54.1703")
395 :
396 : CALL add_reference(key=Hartwigsen1998, &
397 : authors=s2a("Hartwigsen, C", "Goedecker, S", "Hutter, J"), &
398 : title="Relativistic separable dual-space Gaussian pseudopotentials from H to Rn", &
399 : source="PHYSICAL REVIEW B", volume="58", issue="7", pages="3641-3662", &
400 8412 : year=1998, month=8, day=15, doi="10.1103/PhysRevB.58.3641")
401 :
402 : CALL add_reference(key=Krack2005, &
403 : authors=s2a("Krack, M"), &
404 : title="Pseudopotentials for H to Kr optimized for "// &
405 : "gradient-corrected exchange-correlation functionals", &
406 : source="THEORETICAL CHEMISTRY ACCOUNTS", volume="114", issue="1-3", pages="145-152", &
407 8412 : year=2005, month=9, doi="10.1007/s00214-005-0655-y")
408 :
409 : CALL add_reference(key=Lippert1997, &
410 : authors=s2a("Lippert, G", "Hutter, J", "Parrinello, M"), &
411 : title="A hybrid Gaussian and plane wave density functional scheme", &
412 : source="MOLECULAR PHYSICS", volume="92", issue="3", pages="477-487", &
413 8412 : year=1997, month=10, day=20, doi="10.1080/002689797170220")
414 :
415 : CALL add_reference(key=Lippert1999, &
416 : authors=s2a("Lippert, G", "Hutter, J", "Parrinello, M"), &
417 : title="The Gaussian and augmented-plane-wave density functional method for "// &
418 : "ab initio molecular dynamics simulations", &
419 : source="THEORETICAL CHEMISTRY ACCOUNTS", volume="103", issue="2", pages="124-140", &
420 8412 : year=1999, month=12, doi="10.1007/s002140050523")
421 :
422 : CALL add_reference(key=Krack2002, &
423 : authors=s2a("Krack, M", "Gambirasio, A", "Parrinello, M"), &
424 : title="Ab initio x-ray scattering of liquid water", &
425 : source="JOURNAL OF CHEMICAL PHYSICS", volume="117", issue="20", pages="9409-9412", &
426 8412 : year=2002, month=11, day=22, doi="10.1063/1.1517040")
427 :
428 : CALL add_reference(key=Krack2000, &
429 : authors=s2a("Krack, M", "Parrinello, M"), &
430 : title="All-electron ab-initio molecular dynamics", &
431 : source="PHYSICAL CHEMISTRY CHEMICAL PHYSICS", volume="2", issue="10", pages="2105-2112", &
432 8412 : year=2000, doi="10.1039/b001167n")
433 :
434 : CALL add_reference(key=Iannuzzi2007, &
435 : authors=s2a("Iannuzzi, M", "Hutter, J"), &
436 : title="Inner-shell spectroscopy by the Gaussian and augmented plane wave method", &
437 : source="PHYSICAL CHEMISTRY CHEMICAL PHYSICS", volume="9", issue="13", pages="1599-1610", &
438 8412 : year=2007, doi="10.1039/b615522g")
439 :
440 : CALL add_reference(key=Iannuzzi2006, &
441 : authors=s2a("Iannuzzi, M", "Kirchner, B", "Hutter, J"), &
442 : title="Density functional embedding for molecular systems", &
443 : source="CHEMICAL PHYSICS LETTERS", volume="421", issue="1-3", pages="16-20", &
444 8412 : year=2006, month=4, day=3, doi="10.1016/j.cplett.2005.08.155")
445 :
446 : CALL add_reference(key=Iannuzzi2005, &
447 : authors=s2a("Iannuzzi, M", "Chassaing, T", "Wallman, T", "Hutter, J"), &
448 : title="Ground and excited state density functional calculations with the "// &
449 : "Gaussian and augmented-plane-wave method", &
450 : source="CHIMIA", volume="59", issue="7-8", pages="499-503", &
451 8412 : year=2005, doi="10.2533/000942905777676164")
452 :
453 : CALL add_reference(key=Toukmaji1996, &
454 : authors=s2a("Toukmaji, AY", "Board, JA"), &
455 : title="Ewald summation techniques in perspective: A survey", &
456 : source="COMPUTER PHYSICS COMMUNICATIONS", volume="95", issue="2-3", pages="73-92", &
457 8412 : year=1996, month=6, doi="10.1016/0010-4655(96)00016-1")
458 :
459 : CALL add_reference(key=Martyna1999, &
460 : authors=s2a("Martyna, GJ", "Tuckerman, ME"), &
461 : title="A reciprocal space based method for treating long range interactions in "// &
462 : "ab initio and force-field-based calculations in clusters", &
463 : source="JOURNAL OF CHEMICAL PHYSICS", volume="110", issue="6", pages="2810-2821", &
464 8412 : year=1999, month=2, day=8, doi="10.1063/1.477923")
465 :
466 : CALL add_reference(key=VandeVondele2005b, &
467 : authors=s2a("VandeVondele, J", "Sprik, M"), &
468 : title="A molecular dynamics study of the hydroxyl radical in solution "// &
469 : "applying self-interaction-corrected density functional methods", &
470 : source="PHYSICAL CHEMISTRY CHEMICAL PHYSICS", volume="7", issue="7", pages="1363-1367", &
471 8412 : year=2005, doi="10.1039/b501603g")
472 :
473 : CALL add_reference(key=Perdew1981, &
474 : authors=s2a("PERDEW, JP", "ZUNGER, A"), &
475 : title="SELF-INTERACTION CORRECTION TO DENSITY-FUNCTIONAL APPROXIMATIONS "// &
476 : "FOR MANY-ELECTRON SYSTEMS", &
477 : source="PHYSICAL REVIEW B", volume="23", issue="10", pages="5048-5079", &
478 8412 : year=1981, doi="10.1103/PhysRevB.23.5048")
479 :
480 : CALL add_reference(key=Avezac2005, &
481 : authors=s2a("d'Avezac, M", "Calandra, M", "Mauri, F"), &
482 : title="Density functional theory description of hole-trapping in SiO2: "// &
483 : "A self-interaction-corrected approach", &
484 : source="PHYSICAL REVIEW B", volume="71", issue="20", pages="205210", &
485 8412 : year=2005, month=5, doi="10.1103/PhysRevB.71.205210")
486 :
487 : CALL add_reference(key=Zhechkov2005, &
488 : authors=s2a("Zhechkov, L", "Heine, T", "Patchkovskii, S", "Seifert, G", "Duarte, HA"), &
489 : title="An efficient a Posteriori treatment for dispersion interaction in "// &
490 : "density-functional-based tight binding", &
491 : source="JOURNAL OF CHEMICAL THEORY AND COMPUTATION", volume="1", issue="5", pages="841-847", &
492 8412 : year=2005, month=9, doi="10.1021/ct050065y")
493 :
494 : CALL add_reference(key=Elstner1998, &
495 : authors=s2a("Elstner, M", "Porezag, D", "Jungnickel, G", "Elsner, J", &
496 : "Haugk, M", "Frauenheim, T", "Suhai, S", "Seifert, G"), &
497 : title="Self-consistent-charge density-functional tight-binding method for "// &
498 : "simulations of complex materials properties", &
499 : source="PHYSICAL REVIEW B", volume="58", issue="11", pages="7260-7268", &
500 8412 : year=1998, month=9, day=15, doi="10.1103/PhysRevB.58.7260")
501 :
502 : CALL add_reference(key=Seifert1996, &
503 : authors=s2a("Seifert, G", "Porezag, D", "Frauenheim, T"), &
504 : title="Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme", &
505 : source="INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY", volume="58", issue="2", pages="185-192", &
506 8412 : year=1996, month=4, day=15, doi="10.1002/(SICI)1097-461X(1996)58:2<185::AID-QUA7>3.0.CO;2-U")
507 :
508 : CALL add_reference(key=Porezag1995, &
509 : authors=s2a("POREZAG, D", "FRAUENHEIM, T", "KOHLER, T", "SEIFERT, G", "KASCHNER, R"), &
510 : title="CONSTRUCTION OF TIGHT-BINDING-LIKE POTENTIALS ON THE BASIS OF "// &
511 : "DENSITY-FUNCTIONAL THEORY - APPLICATION TO CARBON", &
512 : source="PHYSICAL REVIEW B", volume="51", issue="19", pages="12947-12957", &
513 8412 : year=1995, month=5, day=15, doi="10.1103/PhysRevB.51.12947")
514 :
515 : CALL add_reference(key=Frigo2005, &
516 : authors=s2a("Frigo, M", "Johnson, SG"), &
517 : title="The design and implementation of FFTW3", &
518 : source="PROCEEDINGS OF THE IEEE", volume="93", issue="2", pages="216-231", &
519 8412 : year=2005, month=2, doi="10.1109/JPROC.2004.840301")
520 :
521 : CALL add_reference(key=Genovese2006, &
522 : authors=s2a("Genovese, L", "Deutsch, T", "Neelov, A", "Goedecker, S", "Beylkin, G"), &
523 : title="Efficient solution of Poisson's equation with free boundary conditions", &
524 : source="JOURNAL OF CHEMICAL PHYSICS", volume="125", issue="7", pages="074105", &
525 8412 : year=2006, month=8, day=21, doi="10.1063/1.2335442")
526 :
527 : CALL add_reference(key=Genovese2007, &
528 : authors=s2a("Genovese, L", "Deutsch, T", "Goedecker, S"), &
529 : title="Efficient and accurate three-dimensional Poisson solver for surface problems", &
530 : source="JOURNAL OF CHEMICAL PHYSICS", volume="127", issue="5", pages="054704", &
531 8412 : year=2007, month=8, day=7, doi="10.1063/1.2754685")
532 :
533 : CALL add_reference(key=Minary2003, &
534 : authors=s2a("Minary, P", "Martyna, GJ", "Tuckerman, ME"), &
535 : title="Algorithms and novel applications based on the isokinetic ensemble. "// &
536 : "I. Biophysical and path integral molecular dynamics", &
537 : source="JOURNAL OF CHEMICAL PHYSICS", volume="118", issue="6", pages="2510-2526", &
538 8412 : year=2003, month=2, day=8, doi="10.1063/1.1534582")
539 :
540 : CALL add_reference(key=Evans1983, &
541 : authors=s2a("EVANS, DJ", "HOOVER, WG", "FAILOR, BH", "MORAN, B", "LADD, AJC"), &
542 : title="NON-EQUILIBRIUM MOLECULAR-DYNAMICS VIA GAUSS PRINCIPLE OF LEAST CONSTRAINT", &
543 : source="PHYSICAL REVIEW A", volume="28", issue="2", pages="1016-1021", &
544 8412 : year=1983, doi="10.1103/PhysRevA.28.1016")
545 :
546 : CALL add_reference(key=Byrd1995, &
547 : authors=s2a("BYRD, RH", "LU, PH", "NOCEDAL, J", "ZHU, CY"), &
548 : title="A LIMITED MEMORY ALGORITHM FOR BOUND CONSTRAINED OPTIMIZATION", &
549 : source="SIAM JOURNAL ON SCIENTIFIC COMPUTING", volume="16", issue="5", pages="1190-1208", &
550 8412 : year=1995, doi="10.1137/0916069")
551 :
552 : CALL add_reference(key=VandeVondele2007, &
553 : authors=s2a("VandeVondele, J", "Hutter, J"), &
554 : title="Gaussian basis sets for accurate calculations on molecular systems "// &
555 : "in gas and condensed phases", &
556 : source="JOURNAL OF CHEMICAL PHYSICS", volume="127", issue="11", pages="114105", &
557 8412 : year=2007, month=9, day=21, doi="10.1063/1.2770708")
558 :
559 : CALL add_reference(key=Ortiz1994, &
560 : authors=s2a("ORTIZ, G", "BALLONE, P"), &
561 : title="CORRELATION-ENERGY, STRUCTURE FACTOR, RADIAL-DISTRIBUTION FUNCTION, "// &
562 : "AND MOMENTUM DISTRIBUTION OF THE SPIN-POLARIZED UNIFORM ELECTRON-GAS", &
563 : source="PHYSICAL REVIEW B", volume="50", issue="3", pages="1391-1405", &
564 8412 : year=1994, month=7, day=15, doi="10.1103/PhysRevB.50.1391")
565 :
566 : CALL add_reference(key=Becke1988, &
567 : authors=s2a("BECKE, AD"), &
568 : title="DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH "// &
569 : "CORRECT ASYMPTOTIC-BEHAVIOR", &
570 : source="PHYSICAL REVIEW A", volume="38", issue="6", pages="3098-3100", &
571 8412 : year=1988, month=9, day=15, doi="10.1103/PhysRevA.38.3098")
572 :
573 : CALL add_reference(key=Perdew1996, &
574 : authors=s2a("Perdew, JP", "Burke, K", "Ernzerhof, M"), &
575 : title="Generalized gradient approximation made simple", &
576 : source="PHYSICAL REVIEW LETTERS", volume="77", issue="18", pages="3865-3868", &
577 8412 : year=1996, month=10, day=28, doi="10.1103/PhysRevLett.77.3865")
578 :
579 : CALL add_reference(key=Zhang1998, &
580 : authors=s2a("Zhang, YK", "Yang, WT"), &
581 : title="Comment on Generalized gradient approximation made simple", &
582 : source="PHYSICAL REVIEW LETTERS", volume="80", issue="4", pages="890-890", &
583 8412 : year=1998, month=1, day=26, doi="10.1103/PhysRevLett.80.890")
584 :
585 : CALL add_reference(key=Perdew2008, &
586 : authors=s2a("Perdew, JP", "Ruzsinszky, A", "Csonka, GI", "Vydrov, OA", &
587 : "Scuseria, GE", "Constantin, LA", "Zhou, X", "Burke, K"), &
588 : title="Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces", &
589 : source="PHYSICAL REVIEW LETTERS", volume="100", issue="13", pages="136406-136409", &
590 8412 : year=2008, month=4, day=4, doi="10.1103/PhysRevLett.100.136406")
591 :
592 : CALL add_reference(key=Lee1988, &
593 : authors=s2a("LEE, CT", "YANG, WT", "PARR, RG"), &
594 : title="DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A "// &
595 : "FUNCTIONAL OF THE ELECTRON-DENSITY", &
596 : source="PHYSICAL REVIEW B", volume="37", issue="2", pages="785-789", &
597 8412 : year=1988, month=1, day=15, doi="10.1103/PhysRevB.37.785")
598 :
599 : CALL add_reference(key=Heyd2004, &
600 : authors=s2a("Heyd, J", "Scuseria, GE"), &
601 : title="Assessment and validation of a screened Coulomb hybrid density functional", &
602 : source="JOURNAL OF CHEMICAL PHYSICS", volume="120", issue="16", pages="7274-7280", &
603 8412 : year=2004, month=4, day=22, doi="10.1063/1.1668634")
604 :
605 : CALL add_reference(key=Heyd2003, &
606 : authors=s2a("Heyd, J", "Scuseria, GE", "Ernzerhof, M"), &
607 : title="Hybrid functionals based on a screened Coulomb potential", &
608 : source="JOURNAL OF CHEMICAL PHYSICS", volume="118", issue="18", pages="8207-8215", &
609 8412 : year=2003, month=5, day=8, doi="10.1063/1.1564060")
610 :
611 : CALL add_reference(key=Heyd2006, &
612 : authors=s2a("Heyd, J", "Scuseria, GE", "Ernzerhof, M"), &
613 : title="Hybrid functionals based on a screened Coulomb potential (vol 118, pg 8207, 2003)", &
614 : source="JOURNAL OF CHEMICAL PHYSICS", volume="124", issue="21", pages="219906", &
615 8412 : year=2006, month=6, day=7, doi="10.1063/1.2204597")
616 :
617 : CALL add_reference(key=Vydrov2006, &
618 : authors=s2a("Vydrov, OA", "Heyd, J", "Krukau, AV", "Scuseria, GE"), &
619 : title="Importance of short-range versus long-range Hartree-Fock exchange "// &
620 : "for the performance of hybrid density functionals", &
621 : source="JOURNAL OF CHEMICAL PHYSICS", volume="125", issue="7", pages="074106", &
622 8412 : year=2006, month=8, day=21, doi="10.1063/1.2244560")
623 :
624 : CALL add_reference(key=Vosko1980, &
625 : authors=s2a("VOSKO, SH", "WILK, L", "NUSAIR, M"), &
626 : title="ACCURATE SPIN-DEPENDENT ELECTRON LIQUID CORRELATION ENERGIES FOR "// &
627 : "LOCAL SPIN-DENSITY CALCULATIONS - A CRITICAL ANALYSIS", &
628 : source="CANADIAN JOURNAL OF PHYSICS", volume="58", issue="8", pages="1200-1211", &
629 8412 : year=1980, doi="10.1139/p80-159")
630 :
631 : CALL add_reference(key=Essmann1995, &
632 : authors=s2a("ESSMANN, U", "PERERA, L", "BERKOWITZ, ML", "DARDEN, T", &
633 : "LEE, H", "PEDERSEN, LG"), &
634 : title="A SMOOTH PARTICLE MESH EWALD METHOD", &
635 : source="JOURNAL OF CHEMICAL PHYSICS", volume="103", issue="19", pages="8577-8593", &
636 8412 : year=1995, month=11, day=15, doi="10.1063/1.470117")
637 :
638 : CALL add_reference(key=Ewald1921, &
639 : authors=s2a("Ewald, PP"), &
640 : title="Die Berechnung optischer und elektrostatischer Gitterpotentiale", &
641 : source="ANNALEN DER PHYSIK", volume="369", issue="3", pages="253-287", &
642 8412 : year=1921, month=2, doi="10.1002/andp.19213690304")
643 :
644 : CALL add_reference(key=Darden1993, &
645 : authors=s2a("DARDEN, T", "YORK, D", "PEDERSEN, L"), &
646 : title="PARTICLE MESH EWALD - AN N.LOG(N) METHOD FOR EWALD SUMS IN LARGE SYSTEMS", &
647 : source="JOURNAL OF CHEMICAL PHYSICS", volume="98", issue="12", pages="10089-10092", &
648 8412 : year=1993, month=6, day=15, doi="10.1063/1.464397")
649 :
650 : CALL add_reference(key=Dudarev1997, &
651 : authors=s2a("Dudarev, SL", "Manh, DN", "Sutton, AP"), &
652 : title="Effect of Mott-Hubbard correlations on the electronic structure "// &
653 : "and structural stability of uranium dioxide", &
654 : source="PHILOSOPHICAL MAGAZINE B", volume="75", issue="5", pages="613-628", &
655 8412 : year=1997, month=5, doi="10.1080/13642819708202343")
656 :
657 : CALL add_reference(key=Dudarev1998, &
658 : authors=s2a("Dudarev, SL", "Botton, GA", "Savrasov, SY", "Humphreys, CJ", &
659 : "Sutton, AP"), &
660 : title="Electron-energy-loss spectra and the structural stability of "// &
661 : "nickel oxide: An LSDA+U study", &
662 : source="PHYSICAL REVIEW B", volume="57", issue="3", pages="1505-1509", &
663 8412 : year=1998, month=1, day=15, doi="10.1103/PhysRevB.57.1505")
664 :
665 : CALL add_reference(key=Hunt2003, &
666 : authors=s2a("Hunt, P", "Sprik, M", "Vuilleumier, R"), &
667 : title="Thermal versus electronic broadening in the density of states of liquid water", &
668 : source="CHEMICAL PHYSICS LETTERS", volume="376", issue="1-2", pages="68-74", &
669 8412 : year=2003, month=7, day=17, doi="10.1016/S0009-2614(03)00954-0")
670 :
671 : CALL add_reference(key=Guidon2008, &
672 : authors=s2a("Guidon, M", "Schiffmann, F", "Hutter, J", "VandeVondele, J"), &
673 : title="Ab initio molecular dynamics using hybrid density functionals", &
674 : source="JOURNAL OF CHEMICAL PHYSICS", volume="128", issue="21", pages="214104", &
675 8412 : year=2008, month=6, day=7, doi="10.1063/1.2931945")
676 :
677 : CALL add_reference(key=Stewart1982, &
678 : authors=s2a("Stewart, JJP", "Csaszar, P", "Pulay, P"), &
679 : title="Fast semi-empirical calculations", &
680 : source="JOURNAL OF COMPUTATIONAL CHEMISTRY", volume="3", issue="2", pages="227-228", &
681 8412 : year=1982, doi="10.1002/jcc.540030214")
682 :
683 : CALL add_reference(key=Tao2003, &
684 : authors=s2a("Tao, JM", "Perdew, JP", "Staroverov, VN", "Scuseria, GE"), &
685 : title="Climbing the density functional ladder: Nonempirical meta-generalized "// &
686 : "gradient approximation designed for molecules and solids", &
687 : source="PHYSICAL REVIEW LETTERS", volume="91", issue="14", pages="146401", &
688 8412 : year=2003, month=10, day=3, doi="10.1103/PhysRevLett.91.146401")
689 :
690 : CALL add_reference(key=VandeVondele2006, &
691 : authors=s2a("VandeVondele, J", "Iannuzzi, M", "Hutter, J"), &
692 : title="Large scale condensed matter calculations using the gaussian and "// &
693 : "augmented plane waves method", &
694 : source="Computer Simulations in Condensed Matter Systems: "// &
695 : "From Materials to Chemical Biology, Vol 1", volume="703", pages="287-314", &
696 8412 : year=2006, doi="10.1007/3-540-35273-2_8")
697 :
698 : CALL add_reference(key=Grimme2006, &
699 : authors=s2a("Grimme, S"), &
700 : title="Semiempirical GGA-type density functional constructed with "// &
701 : "a long-range dispersion correction", &
702 : source="JOURNAL OF COMPUTATIONAL CHEMISTRY", volume="27", issue="15", pages="1787-1799", &
703 8412 : year=2006, month=11, day=30, doi="10.1002/jcc.20495")
704 :
705 : CALL add_reference(key=Grimme2010, &
706 : authors=s2a("Grimme, S", "Antony, J", "Ehrlich, S", "Krieg, H"), &
707 : title="A consistent and accurate ab initio parametrization of density "// &
708 : "functional dispersion correction (DFT-D) for the 94 elements H-Pu", &
709 : source="JOURNAL OF CHEMICAL PHYSICS", volume="132", issue="15", pages="154104", &
710 8412 : year=2010, month=4, day=21, doi="10.1063/1.3382344")
711 :
712 : CALL add_reference(key=Grimme2011, &
713 : authors=s2a("Grimme, S", "Ehrlich, S", "Goerigk, L"), &
714 : title="Effect of the damping function in dispersion corrected density functional theory", &
715 : source="JOURNAL OF COMPUTATIONAL CHEMISTRY", volume="32", pages="1456", &
716 8412 : year=2011, doi="10.1002/jcc.21759")
717 :
718 : CALL add_reference(key=Grimme2013, &
719 : authors=s2a("Grimme, S"), &
720 : title="A simplified Tamm-Dancoff density functional approach for the "// &
721 : "electronic excitation spectra of very large molecules", &
722 : source="The Journal of Chemical Physics", volume="138", pages="244104", &
723 8412 : year=2013, doi="10.1063/1.4811331")
724 :
725 : CALL add_reference(key=Grimme2016, &
726 : authors=s2a("Grimme, S", "Bannwarth, C"), &
727 : title="Ultra-fast computation of electronic spectra for large systems by "// &
728 : "tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)", &
729 : source="The Journal of Chemical Physics", volume="145", pages="054103", &
730 8412 : year=2016, doi="10.1063/1.4959605")
731 :
732 : CALL add_reference(key=Grimme2017, &
733 : authors=s2a("Grimme, S", "Bannwarth, C", "Shushkov, P"), &
734 : title="A Robust and Accurate Tight-Binding Quantum Chemical Method for "// &
735 : "Structures, Vibrational Frequencies, and Noncovalent Interactions of "// &
736 : "Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1-86)", &
737 : source="Journal of Chemical Theory and Computation", volume="13", pages="1989", &
738 8412 : year=2017, doi="10.1021/acs.jctc.7b00118")
739 :
740 : CALL add_reference(key=Branduardi2007, &
741 : authors=s2a("Branduardi, D", "Gervasio, FL", "Parrinello, M"), &
742 : title="From A to B in free energy space", &
743 : source="JOURNAL OF CHEMICAL PHYSICS", volume="126", issue="5", pages="054103", &
744 8412 : year=2007, month=2, day=7, doi="10.1063/1.2432340")
745 :
746 : CALL add_reference(key=Schenter2008, &
747 : authors=s2a("Chang, DT", "Schenter, GK", "Garrett, BC"), &
748 : title="Self-consistent polarization neglect of diatomic differential overlap: "// &
749 : "Applications to water clusters", &
750 : source="JOURNAL OF CHEMICAL PHYSICS", volume="128", issue="16", pages="164111", &
751 8412 : year=2008, month=4, day=28, doi="10.1063/1.2905230")
752 :
753 : CALL add_reference(key=Proynov2007, &
754 : authors=s2a("Proynov, E", "Gan, Z", "Kong, J"), &
755 : title="Analytical representation of the Becke-Roussel exchange functional", &
756 : source="CHEMICAL PHYSICS LETTERS", volume="455", issue="1-3", pages="103-109", &
757 8412 : year=2008, month=3, day=31, doi="10.1016/j.cplett.2008.02.039")
758 :
759 : CALL add_reference(key=BeckeRoussel1989, &
760 : authors=s2a("BECKE, AD", "ROUSSEL, MR"), &
761 : title="EXCHANGE HOLES IN INHOMOGENEOUS SYSTEMS - A COORDINATE-SPACE MODEL", &
762 : source="PHYSICAL REVIEW A", volume="39", issue="8", pages="3761-3767", &
763 8412 : year=1989, month=4, day=15, doi="10.1103/PhysRevA.39.3761")
764 :
765 : CALL add_reference(key=Becke1997, &
766 : authors=s2a("Becke, AD"), &
767 : title="Density-functional thermochemistry . 5. "// &
768 : "Systematic optimization of exchange-correlation functionals", &
769 : source="JOURNAL OF CHEMICAL PHYSICS", volume="107", issue="20", &
770 8412 : year=1997, doi="10.1063/1.475007")
771 :
772 : CALL add_reference(key=Ricci2003, &
773 : authors=s2a("Ricci, A", "Ciccotti, G"), &
774 : title="Algorithms for Brownian dynamics", &
775 : source="MOLECULAR PHYSICS", volume="101", issue="12", pages="1927-1931", &
776 8412 : year=2003, month=6, day=20, doi="10.1080/0026897031000108113")
777 :
778 : CALL add_reference(key=Kolafa2004, &
779 : authors=s2a("Kolafa, J"), &
780 : title="Time-reversible always stable predictor-corrector method for "// &
781 : "molecular dynamics of polarizable molecules", &
782 : source="JOURNAL OF COMPUTATIONAL CHEMISTRY", volume="25", issue="3", pages="335-342", &
783 8412 : year=2004, month=2, doi="10.1002/jcc.10385")
784 :
785 : CALL add_reference(key=Kuhne2007, &
786 : authors=s2a("Kuhne, TD", "Krack, M", "Mohamed, FR", "Parrinello, M"), &
787 : title="Efficient and accurate Car-Parrinello-like approach to "// &
788 : "Born-Oppenheimer molecular dynamics", &
789 : source="PHYSICAL REVIEW LETTERS", volume="98", issue="6", pages="066401", &
790 8412 : year=2007, month=2, day=9, doi="10.1103/PhysRevLett.98.066401")
791 :
792 : CALL add_reference(key=Rengaraj2020, &
793 : authors=s2a("Rengaraj, V", "Lass, M", "Plessl, C", "Kuhne, TD"), &
794 : title="Accurate Sampling with Noisy Forces from Approximate Computing", &
795 : source="COMPUTATION", volume="8", issue="2", pages="39", &
796 8412 : year=2020, month=4, doi="10.3390/computation8020039")
797 :
798 : CALL add_reference(key=Kunert2003, &
799 : authors=s2a("Kunert, T", "Schmidt, R"), &
800 : title="Non-adiabatic quantum molecular dynamics: "// &
801 : "General formalism and case study H-2(+) in strong laser fields", &
802 : source="EUROPEAN PHYSICAL JOURNAL D", volume="25", issue="1", &
803 8412 : year=2003, month=7, doi="10.1140/epjd/e2003-00086-8")
804 :
805 : CALL add_reference(key=Ceriotti2009, &
806 : authors=s2a("Ceriotti, M", "Bussi, G", "Parrinello, M"), &
807 : title="Langevin equation with colored noise for constant-temperature "// &
808 : "molecular dynamics simulations", &
809 : source="PHYSICAL REVIEW LETTERS", volume="102", issue="2", pages="020601", &
810 8412 : year=2009, month=1, day=16, doi="10.1103/PhysRevLett.102.020601")
811 :
812 : CALL add_reference(key=Ceriotti2009b, &
813 : authors=s2a("Ceriotti, M", "Bussi, G", "Parrinello, M"), &
814 : title="Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat", &
815 : source="PHYSICAL REVIEW LETTERS", volume="103", issue="3", pages="030603", &
816 8412 : year=2009, month=7, day=17, doi="10.1103/PhysRevLett.103.030603")
817 :
818 : CALL add_reference(key=Guidon2009, &
819 : authors=s2a("Guidon, M", "Hutter, J", "VandeVondele, J"), &
820 : title="Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations "// &
821 : "Using Gaussian Basis Sets", &
822 : source="JOURNAL OF CHEMICAL THEORY AND COMPUTATION", volume="5", issue="11", pages="3010-3021", &
823 8412 : year=2009, month=11, doi="10.1021/ct900494g")
824 :
825 : CALL add_reference(key=BarducBus2008, &
826 : authors=s2a("Barducci, A", "Bussi, G", "Parrinello, M"), &
827 : title="Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method", &
828 : source="PHYSICAL REVIEW LETTERS", volume="100", issue="2", pages="020603", &
829 8412 : year=2008, month=1, day=18, doi="10.1103/PhysRevLett.100.020603")
830 :
831 : CALL add_reference(key=Guidon2010, &
832 : authors=s2a("Guidon, M", "Hutter, J", "VandeVondele, J"), &
833 : title="Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations", &
834 : source="JOURNAL OF CHEMICAL THEORY AND COMPUTATION", volume="6", issue="8", pages="2348-2364", &
835 8412 : year=2010, month=8, doi="10.1021/ct1002225")
836 :
837 : CALL add_reference(key=Marques2012, &
838 : authors=s2a("Marques, MAL", "Oliveira, MJT", "Burnus, T"), &
839 : title="LIBXC: A library of exchange and correlation functionals for density functional theory", &
840 : source="COMPUTER PHYSICS COMMUNICATIONS", volume="183", issue="10", pages="2272-2281", &
841 8412 : year=2012, month=10, doi="10.1016/j.cpc.2012.05.007")
842 :
843 : CALL add_reference(key=Lehtola2018, &
844 : authors=s2a("Lehtola, S", "Steigemann, C", "Oliveira, MJT", "Marques, MAL"), &
845 : title="Recent developments in libxc - A comprehensive library of "// &
846 : "functionals for density functional theory", &
847 : source="SoftwareX", volume="7", pages="1-5", &
848 8412 : year=2018, month=1, doi="10.1016/j.softx.2017.11.002")
849 :
850 : CALL add_reference(key=Jones2011, &
851 : authors=s2a("Jones, Andrew", "Leimkuhler, Ben"), &
852 : title="Adaptive stochastic methods for sampling driven molecular systems", &
853 : source="JOURNAL OF CHEMICAL PHYSICS", volume="135", issue="8", pages="084125", &
854 8412 : year=2011, month=8, day=28, doi="10.1063/1.3626941")
855 :
856 : CALL add_reference(key=Bernstein2012, &
857 : authors=s2a("Bernstein, Noam", "Varnai, Csilla", "Solt, Ivan", "Winfield, Steven A", &
858 : "Payne, Mike C", "Simon, Istvan", "Fuxreiter, Monika", "Csanyi, Gabor"), &
859 : title="QM/MM simulation of liquid water with an adaptive quantum region", &
860 : source="PHYSICAL CHEMISTRY CHEMICAL PHYSICS", volume="14", issue="2", pages="646-656", &
861 8412 : year=2012, doi="10.1039/c1cp22600b")
862 :
863 : CALL add_reference(key=Bernstein2009, &
864 : authors=s2a("Bernstein, N", "Kermode, J R", "Csanyi, G"), &
865 : title="Hybrid atomistic simulation methods for materials systems", &
866 : source="REPORTS ON PROGRESS IN PHYSICS", volume="72", issue="2", pages="026501", &
867 8412 : year=2009, month=2, day=1, doi="10.1088/0034-4885/72/2/026501")
868 :
869 : CALL add_reference(key=Dick1958, &
870 : authors=s2a("Dick, BG", "Overhauser, AW"), &
871 : title="Theory of the Dielectric Constants of Alkali Halide Crystals", &
872 : source="Phys. Rev.", volume="112", issue="1", &
873 8412 : year=1958, month=10, day=1, doi="10.1103/PhysRev.112.90")
874 :
875 : CALL add_reference(key=Mitchell1993, &
876 : authors=s2a("Mitchell, PJ", "Fincham D"), &
877 : title="Shell model simulations by adiabatic dynamics", &
878 : source="J. Phys.: Condens. Matter", volume="5", issue="8", &
879 8412 : year=1993, month=2, day=22, doi="10.1088/0953-8984/5/8/006")
880 :
881 : CALL add_reference(key=Devynck2012, &
882 : authors=s2a("Devynck, F", "Iannuzzi, M", "Krack, M"), &
883 : title="Frenkel pair recombinations in UO2: Importance of explicit "// &
884 : "description of polarizability in core-shell molecular dynamics simulations", &
885 : source="Phys. Rev. B", volume="85", issue="18", &
886 8412 : year=2012, month=5, day=15, doi="10.1103/PhysRevB.85.184103")
887 :
888 : CALL add_reference(key=VandeVondele2012, &
889 : authors=s2a("VandeVondele, J", "Borstnik, U", "Hutter, J"), &
890 : title="Linear Scaling Self-Consistent Field Calculations with "// &
891 : "Millions of Atoms in the Condensed Phase", &
892 : source="JOURNAL OF CHEMICAL THEORY AND COMPUTATION", volume="8", issue="10", pages="3565-3573", &
893 8412 : year=2012, month=10, doi="10.1021/ct200897x")
894 :
895 : CALL add_reference(key=Niklasson2003, &
896 : authors=s2a("Niklasson, AMN", "Tymczak, CJ", "Challacombe, M"), &
897 : title="Trace resetting density matrix purification in O(N) self-consistent-field theory", &
898 : source="JOURNAL OF CHEMICAL PHYSICS", volume="118", issue="19", pages="8611-8620", &
899 8412 : year=2003, month=5, day=15, doi="10.1063/1.1559913")
900 :
901 : CALL add_reference(key=Shao2003, &
902 : authors=s2a("Shao, Y", "Saravanan, C", "Head-Gordon, M", "White, CA"), &
903 : title="Curvy steps for density matrix-based energy minimization: "// &
904 : "Application to large-scale self-consistent-field calculations", &
905 : source="JOURNAL OF CHEMICAL PHYSICS", volume="118", issue="14", pages="6144-6151", &
906 8412 : year=2003, month=4, day=8, doi="10.1063/1.1558476")
907 :
908 : CALL add_reference(key=VandeVondele2002, &
909 : authors=s2a("VandeVondele, J", "Rothlisberger, U"), &
910 : title="Canonical adiabatic free energy sampling (CAFES): "// &
911 : "A novel method for the exploration of free energy surfaces", &
912 : source="JOURNAL OF PHYSICAL CHEMISTRY B", volume="106", issue="1", pages="203-208", &
913 8412 : year=2002, month=1, day=10, doi="10.1021/jp013346k")
914 :
915 : CALL add_reference(key=Dion2004, &
916 : authors=s2a("Dion, M", "Rydberg, H", "Schroder, E", "Langreth, DC", "Lundqvist, BI"), &
917 : title="Van der Waals density functional for general geometries", &
918 : source="Phys. Rev. Lett.", volume="92", issue="24", pages="246401", &
919 8412 : year=2004, month=6, day=18, doi="10.1103/PhysRevLett.92.246401")
920 :
921 : CALL add_reference(key=RomanPerez2009, &
922 : authors=s2a("Roman-Perez, G", "Soler, JM"), &
923 : title="Efficient Implementation of a van der Waals Density Functional: "// &
924 : "Application to Double-Wall Carbon Nanotubes", &
925 : source="Phys. Rev. Lett.", volume="103", issue="9", pages="096102", &
926 8412 : year=2009, month=8, day=28, doi="10.1103/PhysRevLett.103.096102")
927 :
928 : CALL add_reference(key=DelBen2012, &
929 : authors=s2a("Del Ben, M", "Hutter, J", "VandeVondele, J"), &
930 : title="Second-Order Moller-Plesset Perturbation Theory in the Condensed Phase: "// &
931 : "An Efficient and Massively Parallel Gaussian and Plane Waves Approach", &
932 : source="JOURNAL OF CHEMICAL THEORY AND COMPUTATION", volume="8", issue="11", pages="4177-4188", &
933 8412 : year=2012, month=11, doi="10.1021/ct300531w")
934 :
935 : CALL add_reference(key=Sabatini2013, &
936 : authors=s2a("Sabatini, R", "Gorni, T", "de Gironcoli, S"), &
937 : title="Nonlocal van der Waals density functional made simple and efficient", &
938 : source="Phys. Rev. B", volume="87", issue="4", pages="041108(R)", &
939 8412 : year=2013, month=1, day=15, doi="10.1103/PhysRevB.87.041108")
940 :
941 : CALL add_reference(key=Walewski2014, &
942 : authors=s2a("Walewski, L", "Forbert, H", "Marx, D"), &
943 : title="Reactive path integral quantum simulations of molecules solvated in superfluid helium", &
944 : source="COMPUTER PHYSICS COMMUNICATIONS", volume="185", issue="3", pages="884-899", &
945 8412 : year=2014, month=3, doi="10.1016/j.cpc.2013.12.011")
946 :
947 : CALL add_reference(key=Delben2013, &
948 : authors=s2a("Del Ben, M", "Hutter, J", "VandeVondele, J"), &
949 : title="Electron Correlation in the Condensed Phase from a Resolution of "// &
950 : "Identity Approach Based on the Gaussian and Plane Waves Scheme", &
951 : source="JOURNAL OF CHEMICAL THEORY AND COMPUTATION", volume="9", issue="6", pages="2654-2671", &
952 8412 : year=2013, month=6, doi="10.1021/ct4002202")
953 :
954 : CALL add_reference(key=Kikuchi2009, &
955 : authors=s2a("Kikuchi, Y", "Imamura, Y", "Nakai, H"), &
956 : title="One-Body Energy Decomposition Schemes Revisited: Assessment of "// &
957 : "Mulliken-, Grid-, and Conventional Energy Density Analyses", &
958 : source="INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY", volume="109", issue="11", pages="2464-2473", &
959 8412 : year=2009, month=9, doi="10.1002/qua.22017")
960 :
961 : CALL add_reference(key=Putrino2000, &
962 : authors=s2a("Putrino, A", "Sebastiani, D", "Parrinello, M"), &
963 : title="Generalized Variational Density Functional Perturbation Theory", &
964 : source="JOURNAL OF CHEMICAL PHYSICS", volume="113", issue="17", pages="7102-7109", &
965 8412 : year=2000, month=11, doi="10.1063/1.1312830")
966 :
967 : CALL add_reference(key=Tran2013, &
968 : authors=s2a("Tran, F", "Hutter, J"), &
969 : title="Nonlocal van der Waals functionals: The case of rare-gas dimers and solids", &
970 : source="JOURNAL OF CHEMICAL PHYSICS", volume="138", issue="20", pages="204103", &
971 8412 : year=2013, month=5, day=28, doi="10.1063/1.4807332")
972 :
973 : CALL add_reference(key=Putrino2002, &
974 : authors=s2a("Putrino, A", "Parrinello, M"), &
975 : title="Anharmonic Raman Spectra in High-Pressure Ice from Ab Initio Simulations", &
976 : source="PHYSICAL REVIEW LETTERS", volume="88", issue="17", pages="176401", &
977 8412 : year=2002, month=4, day=29, doi="10.1103/PhysRevLett.88.176401")
978 :
979 : CALL add_reference(key=Sebastiani2001, &
980 : authors=s2a("Sebastiani, D", "Parrinello, M"), &
981 : title="A New Ab Initio Approach for NMR Chemical Shifts in Periodic Systems", &
982 : source="THE JOURNAL OF PHYSICAL CHEMISTRY A", volume="105", issue="10", pages="1951-1958", &
983 8412 : year=2001, month=3, doi="10.1021/jp002807j")
984 :
985 : CALL add_reference(key=Weber2009, &
986 : authors=s2a("Weber, V", "Iannuzzi, M", "Giani, S", "Hutter, J", "Declerck, R", "Waroduier, M"), &
987 : title="Magnetic Linear Response Properties Calculations with the "// &
988 : "Gaussian and Augmanted-Plane-Wave Method", &
989 : source="THE JOURNAL OF CHEMICAL PHYSICS", volume="131", issue="1", pages="014106", &
990 8412 : year=2009, month=7, day=7, doi="10.1063/1.3156803")
991 :
992 : CALL add_reference(key=Golze2013, &
993 : authors=s2a("Golze, D", "Iannuzzi, M", "Nguyen, M-T", "Passerone, D", "Hutter, J"), &
994 : title="Simulation of Adsorption Processes at Metallic Interfaces: "// &
995 : "An Image Charge Augmented QM/MM Approach", &
996 : source="Journal of Chemical Theory and Computation", volume="9", issue="11", pages="5086-5097", &
997 8412 : year=2013, month=11, day=12, doi="10.1021/ct400698y")
998 :
999 : CALL add_reference(key=Golze2015, &
1000 : authors=s2a("Golze, D", "Hutter, J", "Iannuzzi, M"), &
1001 : title="Wetting of water on hexagonal boron nitride@Rh(111): "// &
1002 : "a QM/MM model based on atomic charges derived for nano-structured substrates", &
1003 : source="Physical Chemistry Chemical Physics", volume="17", issue="22", pages="14307-14316", &
1004 8412 : year=2015, month=6, day=14, doi="10.1039/C4CP04638B")
1005 :
1006 : CALL add_reference(key=Golze2017a, &
1007 : authors=s2a("Golze, D", "Benedikter, N", "Iannuzzi, M", "Wilhelm, J", "Hutter, J"), &
1008 : title="Fast evaluation of solid harmonic Gaussian integrals for local "// &
1009 : "resolution-of-the-identity methods and range-separated hybrid functionals", &
1010 : source="The Journal of Chemical Physics", volume="146", issue="3", pages="034105", &
1011 8412 : year=2017, month=1, day=17, doi="10.1063/1.4973510")
1012 :
1013 : CALL add_reference(key=Golze2017b, &
1014 : authors=s2a("Golze, D", "Iannuzzi, M", "Hutter, J"), &
1015 : title="Local Fitting of the Kohn-Sham Density in a Gaussian and "// &
1016 : "Plane Waves Scheme for Large-Scale Density Functional Theory Simulations", &
1017 : source="Journal of Chemical Theory and Computation", volume="13", issue="5", pages="2202-2214", &
1018 8412 : year=2017, month=5, day=17, doi="10.1021/acs.jctc.7b00148")
1019 :
1020 : CALL add_reference(key=Fattebert2002, &
1021 : authors=s2a("Fattebert, JL", "Gygi, F"), &
1022 : title="Density functional theory for efficient ab initio "// &
1023 : "molecular dynamics simulations in solution", &
1024 : source="J. Comput. Chem.", volume="23", issue="6", &
1025 8412 : year=2002, month=3, day=18, doi="10.1002/jcc.10069")
1026 :
1027 : CALL add_reference(key=Andreussi2012, &
1028 : authors=s2a("Andreussi, O", "Dabo, I", "Marzari, N"), &
1029 : title="Revised self-consistent continuum solvation in electronic-structure calculations", &
1030 : source="J. Chem. Phys.", volume="136", issue="6", pages="064102", &
1031 8412 : year=2012, month=2, day=8, doi="10.1063/1.3676407")
1032 :
1033 : CALL add_reference(key=Tuckerman1992, &
1034 : authors=s2a("TUCKERMAN, M", "BERNE, BJ", "MARTYNA, GJ"), &
1035 : title="REVERSIBLE MULTIPLE TIME SCALE MOLECULAR-DYNAMICS", &
1036 : source="JOURNAL OF CHEMICAL PHYSICS", volume="97", issue="3", pages="1990-2001", &
1037 8412 : year=1992, month=8, day=1, doi="10.1063/1.463137")
1038 :
1039 : CALL add_reference(key=Goedecker2004, &
1040 : authors=s2a("Goedecker, S"), &
1041 : title="Minima hopping: An efficient search method for the global minimum of "// &
1042 : "the potential energy surface of complex molecular systems", &
1043 : source="Journal of Chemical Physics", volume="120", issue="21", pages="9911-9917", &
1044 8412 : year=2004, doi="10.1063/1.1724816")
1045 :
1046 : CALL add_reference(key=Khaliullin2007, &
1047 : authors=s2a("Khaliullin, RZ", "Cobar, EA", "Lochan, RC", &
1048 : "Bell, AT", "Head-Gordon, M"), &
1049 : title="Unravelling the origin of intermolecular interactions using "// &
1050 : "absolutely localized molecular orbitals", &
1051 : source="Journal of Physical Chemistry A", volume="111", issue="36", pages="8753-8765", &
1052 8412 : year=2007, doi="10.1021/jp073685z")
1053 :
1054 : CALL add_reference(key=Khaliullin2008, &
1055 : authors=s2a("Khaliullin, RZ", "Bell, AT", "Head-Gordon, M"), &
1056 : title="Analysis of charge transfer effects in molecular complexes "// &
1057 : "based on absolutely localized molecular orbitals", &
1058 : source="Journal of Chemical Physics", volume="128", issue="18", pages="184112", &
1059 8412 : year=2008, doi="10.1063/1.2912041")
1060 :
1061 : CALL add_reference(key=Khaliullin2013, &
1062 : authors=s2a("Khaliullin, RZ", "VandeVondele, J", "Hutter, J"), &
1063 : title="Efficient Linear-Scaling Density Functional Theory for Molecular Systems", &
1064 : source="JOURNAL OF CHEMICAL THEORY AND COMPUTATION", volume="9", issue="10", pages="4421-4427", &
1065 8412 : year=2013, month=10, doi="10.1021/ct400595k")
1066 :
1067 : CALL add_reference(key=Hutter2014, &
1068 : authors=s2a("Hutter, J", "Iannuzzi, M", "Schiffmann, F", "VandeVondele, J"), &
1069 : title="CP2K: atomistic simulations of condensed matter systems", &
1070 : source="WIREs Comput Mol Sci.", volume="4", issue="1", pages="15-25", &
1071 8412 : year=2014, month=1, doi="10.1002/wcms.1159")
1072 :
1073 : CALL add_reference(key=Kantorovich2008, &
1074 : authors=s2a("Kantorovich, L"), &
1075 : title="Generalized Langevin equation for solids. I. Rigorous derivation and main properties", &
1076 : source="PHYSICAL REVIEW B", volume="78", issue="9", pages="094304", &
1077 8412 : year=2008, month=9, doi="10.1103/PhysRevB.78.094304")
1078 :
1079 : CALL add_reference(key=Kantorovich2008a, &
1080 : authors=s2a("Kantorovich, L", "Rompotis, N"), &
1081 : title="Generalized Langevin equation for solids. II. Stochastic boundary "// &
1082 : "conditions for nonequilibrium molecular dynamics simulations", &
1083 : source="PHYSICAL REVIEW B", volume="78", issue="9", pages="094305", &
1084 8412 : year=2008, month=9, doi="10.1103/PhysRevB.78.094305")
1085 :
1086 : CALL add_reference(key=Niklasson2014, &
1087 : authors=s2a("Rubensson, E.", "Niklasson, A."), &
1088 : title="Interior Eigenvalues from Density Matrix Expansions in "// &
1089 : "Quantum Mechanical Molecular Dynamics", &
1090 : source="SIAM Journal on Scientific Computing", volume="36", issue="2", pages="B147-B170", &
1091 8412 : year=2014, month=3, doi="10.1137/130911585")
1092 :
1093 : CALL add_reference(key=Borstnik2014, &
1094 : authors=s2a("Borstnik, U", "VandeVondele, J", "Weber, V", "Hutter, J"), &
1095 : title="Sparse matrix multiplication: The distributed block-compressed sparse row library", &
1096 : source="PARALLEL COMPUTING", volume="40", issue="5-6", pages="47-58", &
1097 8412 : year=2014, month=5, doi="10.1016/j.parco.2014.03.012")
1098 :
1099 : CALL add_reference(key=Rayson2009, &
1100 : authors=s2a("Rayson, M. J.", "Briddon, P. R."), &
1101 : title="Highly efficient method for Kohn-Sham density functional "// &
1102 : "calculations of 500-10 000 atom systems", &
1103 : source="PHYSICAL REVIEW B", volume="80", issue="20", pages="205104", &
1104 8412 : year=2009, month=11, doi="10.1103/PhysRevB.80.205104")
1105 :
1106 : CALL add_reference(key=Merlot2014, &
1107 : authors=s2a("Merlot, P", "Izsak, R", "Borgo, A", &
1108 : "Kjaergaard, T", "Helgaker, T", "Reine, S"), &
1109 : title="Charge-constrained auxiliary-density-matrix methods for the "// &
1110 : "Hartree-Fock exchange contribution", &
1111 : source="JOURNAL OF CHEMICAL PHYSICS", volume="141", issue="9", pages="094104", &
1112 8412 : year=2014, month=9, doi="10.1063/1.4894267")
1113 :
1114 : CALL add_reference(key=Lin2009, &
1115 : authors=s2a("Lin, L", "Lu, JF", "Ying, LX", "Car, R", "E, WN"), &
1116 : title="FAST ALGORITHM FOR EXTRACTING THE DIAGONAL OF THE INVERSE MATRIX "// &
1117 : "WITH APPLICATION TO THE ELECTRONIC STRUCTURE ANALYSIS OF METALLIC SYSTEMS", &
1118 : source="COMMUNICATIONS IN MATHEMATICAL SCIENCES", volume="7", issue="3", pages="755-777", &
1119 8412 : year=2009, month=9, doi="10.4310/CMS.2009.v7.n3.a12")
1120 :
1121 : CALL add_reference(key=Lin2013, &
1122 : authors=s2a("Lin, Lin", "Chen, Mohan", "Yang, Chao", "He, Lixin"), &
1123 : title="Accelerating atomic orbital-based electronic structure calculation "// &
1124 : "via pole expansion and selected inversion", &
1125 : source="JOURNAL OF PHYSICS-CONDENSED MATTER", volume="25", issue="29", pages="295501", &
1126 8412 : year=2013, month=7, day=24, doi="10.1088/0953-8984/25/29/295501")
1127 :
1128 : CALL add_reference(key=DelBen2015, &
1129 : authors=s2a("Del Ben, M", "Schuett, O", "Wentz, T", "Messmer, P", "Hutter, J", "VandeVondele, J"), &
1130 : title="Enabling simulation at the fifth rung of DFT: "// &
1131 : "Large scale RPA calculations with excellent time to solution", &
1132 : source="COMPUTER PHYSICS COMMUNICATIONS", volume="187", pages="120-129", &
1133 8412 : year=2015, month=2, doi="10.1016/j.cpc.2014.10.021")
1134 :
1135 : CALL add_reference(key=Souza2002, &
1136 : authors=s2a("Souza, I", "Iniguez, J", "Vanderbilt, D"), &
1137 : title="First-principles approach to insulators in finite electric fields", &
1138 : source="PHYSICAL REVIEW LETTERS", volume="89", issue="11", pages="117602", &
1139 8412 : year=2002, month=9, doi="10.1103/PhysRevLett.89.117602")
1140 :
1141 : CALL add_reference(key=Umari2002, &
1142 : authors=s2a("Umari, P", "Pasquarello, A"), &
1143 : title="Ab initio molecular dynamics in a finite homogeneous electric field", &
1144 : source="PHYSICAL REVIEW LETTERS", volume="89", issue="15", pages="157602", &
1145 8412 : year=2002, month=10, doi="10.1103/PhysRevLett.89.157602")
1146 :
1147 : CALL add_reference(key=Stengel2009, &
1148 : authors=s2a("Stengel, Massimiliano", "Spaldin, Nicola A.", "Vanderbilt, David"), &
1149 : title="Ab initio molecular dynamics in a finite homogeneous electric field "// &
1150 : "Electric displacement as the fundamental variable in electronic-structure calculations", &
1151 : source="NATURE PHYSICS", volume="5", issue="4", pages="304-308", &
1152 8412 : year=2009, month=4, doi="10.1038/NPHYS1185")
1153 :
1154 : CALL add_reference(key=Luber2014, &
1155 : authors=s2a("Luber, S", "Iannuzzi, M", "Hutter, J"), &
1156 : title="Raman spectra from ab initio molecular dynamics and its "// &
1157 : "application to liquid S-methyloxirane", &
1158 : source="JOURNAL OF CHEMICAL PHYSICS", volume="141", issue="9", pages="094503", &
1159 8412 : year=2014, month=9, day=7, doi="10.1063/1.4894425")
1160 :
1161 : CALL add_reference(key=Berghold2011, &
1162 : authors=s2a("Berghold, G", "Parrinello, M", "Hutter, J"), &
1163 : title="Polarized atomic orbitals for linear scaling methods", &
1164 : source="JOURNAL OF CHEMICAL PHYSICS", volume="116", issue="5", pages="1800-1810", &
1165 8412 : year=2002, month=2, day=1, doi="10.1063/1.1431270")
1166 :
1167 : CALL add_reference(key=DelBen2015b, &
1168 : authors=s2a("Del Ben, M", "Hutter, J", "VandeVondele, J"), &
1169 : title="Forces and stress in second order Moller-Plesset perturbation theory "// &
1170 : "for condensed phase systems within the resolution-of-identity "// &
1171 : "Gaussian and plane waves approach", &
1172 : source="JOURNAL OF CHEMICAL PHYSICS", volume="143", issue="10", pages="102803", &
1173 8412 : year=2015, month=9, day=14, doi="10.1063/1.4919238")
1174 :
1175 : CALL add_reference(key=Campana2009, &
1176 : authors=s2a("Campana, C", "Mussard, B", "Woo, T K"), &
1177 : title="Electrostatic Potential Derived Atomic Charges for "// &
1178 : "Periodic Systems Using a Modified Error Functional", &
1179 : source="JOURNAL OF CHEMICAL THEORY AND COMPUTATION", volume="5", issue="10", pages="2866", &
1180 8412 : year=2009, month=10, day=13, doi="10.1021/ct9003405")
1181 :
1182 : CALL add_reference(key=Schiffmann2015, &
1183 : authors=s2a("Schiffmann, F", "VandeVondele, J"), &
1184 : title="Efficient preconditioning of the electronic structure problem in "// &
1185 : "large scale ab initio molecular dynamics simulations", &
1186 : source="JOURNAL OF CHEMICAL PHYSICS", volume="142", issue="24", pages="244117", &
1187 8412 : year=2015, month=6, day=28, doi="10.1063/1.4922988")
1188 :
1189 : CALL add_reference(key=Bruck2014, &
1190 : authors=s2a("Bruck, S", "Calderara, M", "Bani-Hashemian, MH", "VandeVondele, J", "Luisier, M"), &
1191 : title="Towards ab-initio simulations of nanowire field-effect transistors", &
1192 : source="2014 INTERNATIONAL WORKSHOP ON COMPUTATIONAL ELECTRONICS (IWCE)", &
1193 8412 : year=2014, doi="10.1109/IWCE.2014.6865831")
1194 :
1195 : CALL add_reference(key=Rappe1992, &
1196 : authors=s2a("Rappe, AK", "Casewit, CJ", "Colwell, KS", "Goddard, WA", "Skiff, WM"), &
1197 : title="UFF, a full periodic table force field for molecular mechanics "// &
1198 : "and molecular dynamics simulations", &
1199 : source="JOURNAL OF THE AMERICAN CHEMICAL SOCIETY", volume="114", issue="25", pages="10024-10035", &
1200 8412 : year=1992, month=12, day=1, doi="10.1021/ja00051a040")
1201 :
1202 : CALL add_reference(key=Monkhorst1976, &
1203 : authors=s2a("Monkhorst, HJ", "Pack, JD"), &
1204 : title="Special points for Brillouin-zone integrations", &
1205 : source="PHYSICAL REVIEW B", volume="13", issue="12", pages="5188-5192", &
1206 8412 : year=1976, doi="10.1103/PhysRevB.13.5188")
1207 :
1208 : CALL add_reference(key=MacDonald1978, &
1209 : authors=s2a("MacDonald, AH"), &
1210 : title="Comment on special points for Brillouin-zone integrations", &
1211 : source="PHYSICAL REVIEW B", volume="18", issue="10", pages="5897-5899", &
1212 8412 : year=1978, doi="10.1103/PhysRevB.18.5897")
1213 :
1214 : CALL add_reference(key=Gilbert2008, &
1215 : authors=s2a("Gilbert, ATB", "Besley, NA", "Gill, PMW"), &
1216 : title="Self-consistent field calculations of excited states using the "// &
1217 : "maximum overlap method (MOM)", &
1218 : source="THE JOURNAL OF PHYSICAL CHEMISTRY A", volume="112", pages="13164-13171", &
1219 8412 : year=2008, month=8, day=26, doi="10.1021/jp801738f")
1220 :
1221 : CALL add_reference(key=Barca2018, &
1222 : authors=s2a("Barca, GMJ", "Gilbert, ATB", "Gill, PMW"), &
1223 : title="Simple models for difficult electronic excitations", &
1224 : source="JOURNAL OF CHEMICAL THEORY AND COMPUTATION", volume="14", pages="1501-1509", &
1225 8412 : year=2018, doi="10.1021/acs.jctc.7b00994")
1226 :
1227 : CALL add_reference(key=Schonherr2014, &
1228 : authors=s2a("Schonherr, M", "Slater, B", "Hutter, J", "VandeVondele, J"), &
1229 : title="Dielectric Properties of Water Ice, the Ice Ih/XI Phase Transition, "// &
1230 : "and an Assessment of Density Functional Theory", &
1231 : source="JOURNAL OF PHYSICAL CHEMISTRY B", volume="118", issue="2", pages="590-596", &
1232 8412 : year=2014, month=1, day=16, doi="10.1021/jp4103355")
1233 :
1234 : CALL add_reference(key=Ceriotti2014, &
1235 : authors=s2a("Ceriotti, M", "More, J", "Manolopoulos, DE"), &
1236 : title="i-PI: A Python interface for ab initio path integral molecular dynamics simulations", &
1237 : source="COMPUTER PHYSICS COMMUNICATIONS", volume="185", issue="3", pages="1019-1026", &
1238 8412 : year=2014, month=3, doi="10.1016/j.cpc.2013.10.027")
1239 :
1240 : CALL add_reference(key=BaniHashemian2016, &
1241 : authors=s2a("Bani-Hashemian, MH", "Bruck, S", "Luisier, M", "VandeVondele, J"), &
1242 : title="A generalized Poisson solver for first-principles device simulations", &
1243 : source="JOURNAL OF CHEMICAL PHYSICS", volume="144", issue="4", pages="044113", &
1244 8412 : year=2016, month=1, day=28, doi="10.1063/1.4940796")
1245 :
1246 : CALL add_reference(key=Kapil2016, &
1247 : authors=s2a("Kapil, V", "VandeVondele, J", "Ceriotti, M"), &
1248 : title="Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps "// &
1249 : "in real and imaginary time: Using density functional theory to accelerate wavefunction methods", &
1250 : source="JOURNAL OF CHEMICAL PHYSICS", volume="144", issue="5", pages="054111", &
1251 8412 : year=2016, month=2, day=7, doi="10.1063/1.4941091")
1252 :
1253 : CALL add_reference(key=Heinzmann1976, &
1254 : authors=s2a("Heinzmann, R", "Ahlrichs, R"), &
1255 : title="Population analysis based on occupation numbers of modified atomic orbitals (MAOs)", &
1256 : source="Theoret. Chim. Acta", volume="42", issue="1", pages="33-45", &
1257 8412 : year=1976, doi="10.1007/BF00548289")
1258 :
1259 : CALL add_reference(key=Ehrhardt1985, &
1260 : authors=s2a("Ehrhardt, C", "Ahlrichs, R"), &
1261 : title="Population analysis based on occupation numbers II. Relationship between shared "// &
1262 : "electron numbers and bond energies and characterization of hypervalent contributions", &
1263 : source="Theoret. Chim. Acta", volume="68", issue="3", pages="231-245", &
1264 8412 : year=1985, doi="10.1007/BF00526774")
1265 :
1266 : CALL add_reference(key=Rybkin2016, &
1267 : authors=s2a("Rybkin, VV", "VandeVondele, J"), &
1268 : title="Spin-Unrestricted Second-Order Moller-Plesset (MP2) Forces for the Condensed Phase: "// &
1269 : "From Molecular Radicals to F-Centers in Solids", &
1270 : source="JOURNAL OF CHEMICAL THEORY AND COMPUTATION", volume="12", issue="5", pages="2214-2223", &
1271 8412 : year=2016, month=5, doi="10.1021/acs.jctc.6b00015")
1272 :
1273 : CALL add_reference(key=West2006, &
1274 : authors=s2a("West, D", "Estreicher, S. K."), &
1275 : title="First-Principles Calculations of Vibrational Lifetimes and Decay Channels:"// &
1276 : " Hydrogen-Related Modes in Si", &
1277 : source="PHYSICAL REVIEW LETTERS", volume="96", issue="11", pages="115504", &
1278 8412 : year=2006, doi="10.1103/PhysRevLett.96.115504")
1279 :
1280 : CALL add_reference(key=Bates2013, &
1281 : authors=s2a("Bates, JE"), &
1282 : title="Communication: Random phase approximation renormalized many-body perturbation theory", &
1283 : source="JOURNAL OF CHEMICAL PHYSICS", volume="139", issue="17", pages="171103", &
1284 8412 : year=2013, month=11, day=7, doi="10.1063/1.4827254")
1285 :
1286 : CALL add_reference(key=Andermatt2016, &
1287 : authors=s2a("Andermatt, S", "Cha, J", "Schiffmann, F", "VandeVondele, J"), &
1288 : title="Combining Linear-Scaling DFT with Subsystem DFT in Born Oppenheimer "// &
1289 : "and Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in Solution", &
1290 : source="JOURNAL OF CHEMICAL THEORY AND COMPUTATION", volume="12", issue="7", pages="3214-3227", &
1291 8412 : year=2016, month=7, doi="10.1021/acs.jctc.6b00398")
1292 :
1293 : CALL add_reference(key=Zhu2016, &
1294 : authors=s2a("Zhu, L", "Amsler, M", "Fuhrer, T", "Schaefer, B", "Faraji, S", "Rostami, S", &
1295 : "Ghasemi, SA", "Sadeghi, A", "Grauzinyte, M", "Wolverton, C", "Goedecker, S"), &
1296 : title="A fingerprint based metric for measuring similarities of crystalline structures", &
1297 : source="JOURNAL OF CHEMICAL PHYSICS", volume="144", issue="3", pages="034203", &
1298 8412 : year=2016, month=1, day=21, doi="10.1063/1.4940026")
1299 :
1300 : CALL add_reference(key=Schuett2016, &
1301 : authors=s2a("Schuett, Ole", "Messmer, Peter", "Hutter, Juerg", "VandeVondele, Joost"), &
1302 : title="GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory", &
1303 : source="Electronic Structure Calculations on Graphics Processing Units", pages="173-190", &
1304 8412 : year=2016, doi="10.1002/9781118670712.ch8")
1305 :
1306 : CALL add_reference(key=Schran2020a, &
1307 : authors=s2a("Schran, C", "Behler, J", "Marx, D"), &
1308 : title="Automated Fitting of Neural Network Potentials at Coupled Cluster Accuracy: "// &
1309 : "Protonated Water Clusters as Testing Ground", &
1310 : source="Journal of Chemical Theory and Computation", volume="16", issue="1", &
1311 8412 : year=2020, doi="10.1021/acs.jctc.9b00805")
1312 :
1313 : CALL add_reference(key=Schran2020b, &
1314 : authors=s2a("Schran, C", "Brezina, K", "Marsalek, O"), &
1315 : title="Committee neural network potentials control generalization errors and enable active learning", &
1316 : source="JOURNAL OF CHEMICAL PHYSICS", volume="153", issue="10", &
1317 8412 : year=2020, doi="10.1063/5.0016004")
1318 :
1319 : CALL add_reference(key=Behler2007, &
1320 : authors=s2a("Behler, J", "Parrinello, M"), &
1321 : title="Generalized neural-network representation of high-dimensional potential-energy surfaces", &
1322 : source="PHYSICAL REVIEW LETTERS", volume="98", issue="14", pages="146401", &
1323 8412 : year=2007, doi="10.1103/PhysRevLett.98.146401")
1324 :
1325 : CALL add_reference(key=Behler2011, &
1326 : authors=s2a("Behler, J"), &
1327 : title="Atom-centered symmetry functions for constructing high-dimensional neural network potentials", &
1328 : source="JOURNAL OF CHEMICAL PHYSICS", volume="134", issue="7", &
1329 8412 : year=2011, doi="10.1063/1.3553717")
1330 :
1331 : CALL add_reference(key=Lu2004, &
1332 : authors=s2a("Lu, WC", "Wang, CZ", "Schmidt, MW", "Bytautas, L", "Ho, KM", "Ruedenberg, K"), &
1333 : title="Molecule intrinsic minimal basis sets. I. Exact resolution of ab initio "// &
1334 : "optimized molecular orbitals in terms of deformed atomic minimal-basis orbitals", &
1335 : source="JOURNAL OF CHEMICAL PHYSICS", volume="120", issue="6", pages="2629-2637", &
1336 8412 : year=2004, month=2, day=8, doi="10.1063/1.1638731")
1337 :
1338 : CALL add_reference(key=Migliore2009, &
1339 : authors=s2a("Migliore, A"), &
1340 : title="Full-electron calculation of effective electronic couplings and", &
1341 : source="The Journal of Chemical Physics", volume="131", issue="11", &
1342 8412 : year=2009, doi="10.1063/1.3232007")
1343 :
1344 : CALL add_reference(key=Mavros2015, &
1345 : authors=s2a("Mavros, MG", " Van Voorhis, T"), &
1346 : title="Communication: CDFT-CI couplings can be unreliable when there is fractional charge transfer", &
1347 : source="The Journal of Chemical Physics", volume="143", issue="23", &
1348 8412 : year=2015, doi="10.1063/1.4938103")
1349 :
1350 : CALL add_reference(key=Becke1988b, &
1351 : authors=s2a("Becke, AD"), &
1352 : title="A multicenter numerical integration scheme for polyatomic molecules", &
1353 : source="JOURNAL OF CHEMICAL PHYSICS", volume="88", issue="4", pages="2547-2553", &
1354 8412 : year=1988, doi="10.1063/1.454033")
1355 :
1356 : CALL add_reference(key=Holmberg2017, &
1357 : authors=s2a("Holmberg, N", "Laasonen, K"), &
1358 : title="Efficient Constrained Density Functional Theory Implementation for Simulation of "// &
1359 : "Condensed Phase Electron Transfer Reactions", &
1360 : source="Journal of Chemical Theory and Computation", volume="13", issue="2", &
1361 8412 : year=2017, doi="10.1021/acs.jctc.6b01085")
1362 :
1363 : CALL add_reference(key=Marek2014, &
1364 : authors=s2a("Marek, A", "Blum, V", "Johanni, R", "Havu, V", "Lang, B", &
1365 : "Auckenthaler, T", "Heinecke, A", "Bungartz, H", "Lederer, H"), &
1366 : title="The ELPA library: scalable parallel eigenvalue solutions for "// &
1367 : "electronic structure theory and computational science", &
1368 : source="Journal of Physics: Condensed Matter", volume="26", issue="21", &
1369 8412 : year=2014, doi="10.1088/0953-8984/26/21/213201")
1370 :
1371 : CALL add_reference(key=VanVoorhis2015, &
1372 : authors=s2a("VanVoorhis, T", "Welborn, M", "Chen, J", "Wang, L"), &
1373 : title="Why many semiempirical molecular orbital fail for liquid water and how to fix them", &
1374 : source="Journal of Computational Chemistry", volume="36", issue="12", &
1375 8412 : year=2015, doi="10.1002/jcc.23887")
1376 :
1377 : CALL add_reference(key=Stoychev2016, &
1378 : authors=s2a("Stoychev, Georgi L.", "Auer, Alexander A.", "Neese, Frank"), &
1379 : title="Automatic Generation of Auxiliary Basis Sets", &
1380 : source="Journal of Chemical Theory and Computation", volume="13", issue="2", pages="554-562", &
1381 8412 : year=2017, doi="10.1021/acs.jctc.6b01041")
1382 :
1383 : CALL add_reference(key=Kondov2007, &
1384 : authors=s2a("Kondov, Ivan", "Cizek, Martin", "Benesch, Claudia", "Wang, Haobin", "Thoss, Michael"), &
1385 : title="Quantum dynamics of photoinduced electron-transfer reactions in dye-semiconductor systems: "// &
1386 : "First-principles description and application to coumarin 343-TiO2", &
1387 : source="Journal of Physical Chemistry C", volume="111", issue="32", pages="11970-11981", &
1388 8412 : year=2007, doi="10.1021/jp072217m")
1389 :
1390 : CALL add_reference(key=Futera2017, &
1391 : authors=s2a("Futera, Zdenek", "Blumberger, Jochen"), &
1392 : title="Electronic Couplings for Charge Transfer across Molecule/Metal and "// &
1393 : "Molecule/Semiconductor Interfaces: Performance of the Projector Operator-Based Diabatization Approach", &
1394 : source="Journal Physical Chemistry C", volume="121", issue="36", pages="19677-19689", &
1395 8412 : year=2017, doi="10.1021/acs.jpcc.7b06566")
1396 :
1397 : CALL add_reference(key=Bailey2006, &
1398 : authors=s2a("Rocha, AR", "Garcia-Suarez, VM", "Bailey, S", "Lambert, C", "Ferrer, J", "Sanvito, S"), &
1399 : title="Spin and molecular electronics in atomically generated orbital landscapes", &
1400 : source="PHYSICAL REVIEW B", volume="73", pages="085414", &
1401 8412 : year=2006, doi="10.1103/PhysRevB.73.085414")
1402 :
1403 : CALL add_reference(key=Papior2017, &
1404 : authors=s2a("Papior, N", "Lorente, N", "Frederiksen, T", "Garcia, A", "Brandbyge, M"), &
1405 : title="Improvements on non-equilibrium and transport Green function techniques", &
1406 : source="COMPUTER PHYSICS COMMUNICATIONS", volume="212", pages="8-24", &
1407 8412 : year=2017, doi="10.1016/j.cpc.2016.09.022")
1408 :
1409 : CALL add_reference(key=Brieuc2016, &
1410 : authors=s2a("Brieuc, F", "Dammak, H", "Hayoun, M"), &
1411 : title="Quantum thermal Bath for Path Integral Molecular Dynamics Simulation", &
1412 : source="Journal of Chemical Theory and Computation", volume="12", &
1413 8412 : year=2016, doi="10.1021/acs.jctc.5b01146")
1414 :
1415 : CALL add_reference(key=Huang2011, &
1416 : authors=s2a("Huang, C", "Pavone, M", "Carter, EA"), &
1417 : title="Quantum mechanical embedding theory based on a unique embedding potential", &
1418 : source="Journal of Chemical Physics", volume="134", pages="154110", &
1419 8412 : year=2011, doi="10.1063/1.3577516")
1420 :
1421 : CALL add_reference(key=Heaton_Burgess2007, &
1422 : authors=s2a("Heaton-Burgess, T.", "Bulat, FA", "Yang, WT"), &
1423 : title="Optimized effective potentials in finite basis sets", &
1424 : source="PHYSICAL REVIEW LETTERS", volume="98", issue="25", pages="256401", &
1425 8412 : year=2007, doi="10.1103/PhysRevLett.98.256401")
1426 :
1427 : CALL add_reference(key=Scheiber2018, &
1428 : authors=s2a("Scheiber, H", "Shi, Y", "Khaliullin, RZ"), &
1429 : title="Compact orbitals enable low-cost linear-scaling ab initio "// &
1430 : "molecular dynamics for weakly-interacting systems", &
1431 : source="The Journal of Chemical Physics", volume="148", pages="231103", &
1432 8412 : year=2018, month=6, day=21, doi="10.1063/1.5029939")
1433 :
1434 : CALL add_reference(key=Schuett2018, &
1435 : authors=s2a("Schuett, O", "VandeVondele, J"), &
1436 : title="Machine Learning Adaptive Basis Sets for Efficient Large Scale "// &
1437 : "Density Functional Theory Simulation", &
1438 : source="Journal of Chemical Theory and Computation", volume="14", &
1439 8412 : year=2018, doi="10.1021/acs.jctc.8b00378")
1440 :
1441 : CALL add_reference(key=Holmberg2018, &
1442 : authors=s2a("Holmberg, Nico", "Laasonen, Kari"), &
1443 : title="Diabatic model for electrochemical hydrogen evolution based on "// &
1444 : "constrained DFT configuration interaction", &
1445 : source="The Journal of Chemical Physics", volume="149", issue="10", pages="104702", &
1446 8412 : year=2018, doi="10.1063/1.5038959")
1447 :
1448 : CALL add_reference(key=Togo2018, &
1449 : authors=s2a("Togo, Atsushi", "Tanaka, Isao"), &
1450 : title="Spglib : a software library for crystal symmetry search", &
1451 : source="arXiv", pages="1808.01590", &
1452 8412 : year=2018)
1453 :
1454 : CALL add_reference(key=Staub2019, &
1455 : authors=s2a("Staub, R", "Iannuzzi, M", "Khaliullin, RZ", "Steinmann, SN"), &
1456 : title="Energy Decomposition Analysis for Metal Surface-Adsorbate Interactions "// &
1457 : "by Block Localized Wave Functions", &
1458 : source="Journal of Chemical Theory and Computation", volume="15", &
1459 8412 : year=2019, doi="10.1021/acs.jctc.8b00957")
1460 :
1461 : CALL add_reference(key=Clabaut2020, &
1462 : authors=s2a("Clabaut, P", "Fleurat-Lessard, P", "Michel, C", "Steinmann, SN"), &
1463 : title="Ten Facets, One Force Field: The GAL19 Force Field for Water-Noble Metal Interfaces", &
1464 : source="Journal of Chemical Theory and Computation", &
1465 8412 : year=2020, doi="10.1021/acs.jctc.0c00091")
1466 :
1467 : CALL add_reference(key=Clabaut2021, &
1468 : authors=s2a("Clabaut, P"), &
1469 : title="Solvation and adsorptions at the solid/water interface: Developments and applications", &
1470 : source="Ph.D. thesis at Université de Lyon", &
1471 8412 : year=2021)
1472 :
1473 : CALL add_reference(key=Richters2018, &
1474 : authors=s2a("Richters, D", "Lass, M", "Walther, A", "Plessl, C", "Kuehne, T D"), &
1475 : title="A General Algorithm to Calculate the Inverse Principal p-th Root of "// &
1476 : "Symmetric Positive Definite Matrices", &
1477 : source="Communications in Computational Physics", volume="25", issue="2", pages="564-585", &
1478 8412 : year=2018, month=10, doi="10.4208/cicp.OA-2018-0053")
1479 :
1480 : CALL add_reference(key=Kruse2012, &
1481 : authors=s2a("Kruse,Holger", "Grimme,Stefan"), &
1482 : title="A geometrical correction for the inter- and intra-molecular basis set superposition error "// &
1483 : "in Hartree-Fock and density functional theory calculations for large systems", &
1484 : source="The Journal of Chemical Physics", volume="136", issue="15", pages="154101", &
1485 8412 : year=2012, doi="10.1063/1.3700154")
1486 :
1487 : CALL add_reference(key=Ren2011, &
1488 : authors=s2a("Ren,Xinguo", "Tkatchenko,Aleksandre", "Rinke,Patrick", "Scheffler,Matthias"), &
1489 : title="Beyond the Random-Phase Approximation for the Electron Correlation Energy: "// &
1490 : "The Importance of Single Excitations", &
1491 : source="PHYSICAL REVIEW LETTERS", volume="106", issue="15", pages="153003", &
1492 8412 : year=2011, doi="10.1103/PhysRevLett.106.153003")
1493 :
1494 : CALL add_reference(key=Ren2013, &
1495 : authors=s2a("Ren,Xinguo", "Rinke,Patrick", "Scuseria,Gustavo", "Scheffler,Matthias"), &
1496 : title="Renormalized second-order perturbation theory for the electron correlation energy: "// &
1497 : "Concept, implementation, and benchmarks", &
1498 : source="PHYSICAL REVIEW B", volume="88", issue="3", pages="035120", &
1499 8412 : year=2013, doi="10.1103/PhysRevB.88.035120")
1500 :
1501 : CALL add_reference(key=Martin2003, &
1502 : authors=s2a("Martin,Richard L."), &
1503 : title="Natural transition orbitals", &
1504 : source="The Journal of Chemical Physics", volume="118", issue="11", pages="4775-4777", &
1505 8412 : year=2003, doi="10.1063/1.1558471")
1506 :
1507 : CALL add_reference(key=Cohen2000, &
1508 : authors=s2a("Cohen, Morrel H.", "Frydel, Derek", "Burke, Kieron", "Engel, Eberhard"), &
1509 : title="Total energy density as an interpretative tool", &
1510 : source="The Journal of Chemical Physics", volume="113", pages="2990", &
1511 8412 : year=2000, doi="10.1063/1.1286805")
1512 :
1513 : CALL add_reference(key=Rogers2002, &
1514 : authors=s2a("Rogers, Christopher L.", "Rappe, Andrew M."), &
1515 : title="Geometric formulation of quantum stress fields", &
1516 : source="PHYSICAL REVIEW B", volume="65", pages="224117", &
1517 8412 : year=2002, doi="10.1103/PhysRevB.65.224117")
1518 :
1519 : CALL add_reference(key=Cohen2000, &
1520 : authors=s2a("Cohen, Morrel H.", "Frydel, Derek", "Burke, Kieron", "Engel, Eberhard"), &
1521 : title="Total energy density as an interpretative tool", &
1522 : source="The Journal of Chemical Physics", volume="113", pages="2990", &
1523 8412 : year=2000, doi="10.1063/1.1286805")
1524 :
1525 : CALL add_reference(key=Rogers2002, &
1526 : authors=s2a("Rogers, Christopher L.", "Rappe, Andrew M."), &
1527 : title="Geometric formulation of quantum stress fields", &
1528 : source="PHYSICAL REVIEW B", volume="65", pages="224117", &
1529 8412 : year=2002, doi="10.1103/PhysRevB.65.224117")
1530 :
1531 : CALL add_reference(key=Cohen2000, &
1532 : authors=s2a("Cohen, Morrel H.", "Frydel, Derek", "Burke, Kieron", "Engel, Eberhard"), &
1533 : title="Total energy density as an interpretative tool", &
1534 : source="The Journal of Chemical Physics", volume="113", pages="2990", &
1535 8412 : year=2000, doi="10.1063/1.1286805")
1536 :
1537 : CALL add_reference(key=Rogers2002, &
1538 : authors=s2a("Rogers, Christopher L.", "Rappe, Andrew M."), &
1539 : title="Geometric formulation of quantum stress fields", &
1540 : source="PHYSICAL REVIEW B", volume="65", pages="224117", &
1541 8412 : year=2002, doi="10.1103/PhysRevB.65.224117")
1542 :
1543 : CALL add_reference(key=Filippetti2000, &
1544 : authors=s2a("Filippetti, Alessio", "Fiorentini, Vincenzo"), &
1545 : title="Theory and applications of the stress density", &
1546 : source="PHYSICAL REVIEW B", volume="61", pages="8433", &
1547 8412 : year=2000, doi="10.1103/PhysRevB.61.8433")
1548 :
1549 : CALL add_reference(key=Limpanuparb2011, &
1550 : authors=s2a("Limpanuparb, Taweetham", "Gill, Peter M. W."), &
1551 : title="Resolutions of the Coulomb Operator: V. The Long-Range Ewald Operator", &
1552 : source="Journal of Chemical Theory and Computation", volume="7", issue="8", &
1553 8412 : year=2011, doi="10.1021/ct200305n")
1554 :
1555 : CALL add_reference(key=Yin2017, &
1556 : authors=s2a("Yin, Wen-Jin", "Krack, Matthias", "Li, Xibo", "Chen, Li-Zhen", "Liu, Li-Min"), &
1557 : title="Periodic continuum solvation model integrated with "// &
1558 : "first-principles calculations for solid surfaces", &
1559 : source="Prog. Nat. Sci.", volume="27", issue="2", pages="283-288", &
1560 8412 : year=2017, doi="10.1016/j.pnsc.2017.03.003")
1561 :
1562 : CALL add_reference(key=Goerigk2017, &
1563 : authors=s2a("Goerigk, Lars", "Hansen, Andreas", "Bauer, Christoph", &
1564 : "Ehrlich, Stephan", "Najibi, Asim", "Grimme, Stefan"), &
1565 : title="A look at the density functional theory zoo with the advanced GMTKN55 database for "// &
1566 : "general main group thermochemistry, kinetics and noncovalent interactions", &
1567 : source="Phys. Chem. Chem. Phys.", volume="19", issue="48", &
1568 8412 : year=2017, doi="10.1039/C7CP04913G")
1569 :
1570 : CALL add_reference(key=Wilhelm2016a, &
1571 : authors=s2a("Wilhelm, J", "Del Ben, M", "Hutter, J"), &
1572 : title="GW in the Gaussian and plane waves scheme with application to linear acenes", &
1573 : source="JOURNAL OF CHEMICAL THEORY AND COMPUTATION", volume="12", pages="3623-3635", &
1574 8412 : year=2016, month=2, doi="10.1021/acs.jctc.6b00380")
1575 :
1576 : CALL add_reference(key=Wilhelm2016b, &
1577 : authors=s2a("Wilhelm, J", "Seewald, P", "Del Ben, M", "Hutter, J"), &
1578 : title="Large-Scale Cubic-Scaling Random Phase Approximation Correlation", &
1579 : source="JOURNAL OF CHEMICAL THEORY AND COMPUTATION", volume="12", pages="5851-5859", &
1580 8412 : year=2016, month=2, doi="10.1021/acs.jctc.6b00840")
1581 :
1582 : CALL add_reference(key=Wilhelm2017, &
1583 : authors=s2a("Wilhelm, J", "Hutter, J"), &
1584 : title="Periodic GW calculations in the Gaussian and plane-waves scheme", &
1585 : source="PHYSICAL REVIEW B", volume="95", pages="235123", &
1586 8412 : year=2017, month=2, doi="10.1103/PhysRevB.95.235123")
1587 :
1588 : CALL add_reference(key=Wilhelm2018, &
1589 : authors=s2a("Wilhelm, J", "Golze, D", "Talirz, L", "Hutter, J", "Pignedoli, CA"), &
1590 : title="Toward GW calculations on thousands of atoms", &
1591 : source="JOURNAL OF PHYSICAL CHEMISTRY LETTERS", volume="9", pages="306-312", &
1592 8412 : year=2018, month=2, doi="10.1021/acs.jpclett.7b02740")
1593 :
1594 : CALL add_reference(key=Wilhelm2021, &
1595 : authors=s2a("Wilhelm, J", "Seewald, P", "Golze, D"), &
1596 : title="Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene Nanosheets", &
1597 : source="JOURNAL OF CHEMICAL THEORY AND COMPUTATION", volume="9", pages="1662-1677", &
1598 8412 : year=2021, month=2, doi="10.1021/acs.jctc.0c01282")
1599 :
1600 : CALL add_reference(key=Lass2018, &
1601 : authors=s2a("Lass, M", "Mohr, S", "Wiebeler, H", "Kuehne, TD", "Plessl, C"), &
1602 : title="A Massively Parallel Algorithm for the Approximate Calculation of "// &
1603 : "Inverse P-Th Roots of Large Sparse Matrices", &
1604 : source="Proceedings of the Platform for Advanced Scientific Computing (PASC) Conference", &
1605 8412 : year=2018, doi="10.1145/3218176.3218231")
1606 :
1607 : CALL add_reference(key=cp2kqs2020, &
1608 : authors=s2a("Kuehne,Thomas D.", "Iannuzzi,Marcella", "Del Ben,Mauro", "Rybkin,Vladimir V.", &
1609 : "Seewald,Patrick", "Stein,Frederick", "Laino,Teodoro", "Khaliullin,Rustam Z.", &
1610 : "Schuett,Ole", "Schiffmann,Florian", "Golze,Dorothea", "Wilhelm,Jan", &
1611 : "Chulkov,Sergey", "Bani-Hashemian,Mohammad Hossein", "Weber,Valery", &
1612 : "Borstnik,Urban", "Taillefumier,Mathieu", "Jakobovits,Alice Shoshana", &
1613 : "Lazzaro,Alfio", "Pabst,Hans", "Mueller,Tiziano", "Schade,Robert", "Guidon,Manuel", &
1614 : "Andermatt,Samuel", "Holmberg,Nico", "Schenter,Gregory K.", "Hehn,Anna", &
1615 : "Bussy,Augustin", "Belleflamme,Fabian", "Tabacchi,Gloria", "Gloess,Andreas", &
1616 : "Lass,Michael", "Bethune,Iain", "Mundy,Christopher J.", "Plessl,Christian", &
1617 : "Watkins,Matt", "VandeVondele,Joost", "Krack,Matthias", "Hutter,Juerg"), &
1618 : title="CP2K: An electronic structure and molecular dynamics software package - Quickstep: "// &
1619 : "Efficient and accurate electronic structure calculations", &
1620 : source="The Journal of Chemical Physics", volume="152", issue="19", &
1621 8412 : year=2020, doi="10.1063/5.0007045")
1622 :
1623 : CALL add_reference(key=Rycroft2009, &
1624 : authors=s2a("Rycroft, Chris H"), &
1625 : title="VORO++: A three-dimensional Voronoi cell library in C++", &
1626 : source="Chaos: An Interdisciplinary Journal of Nonlinear Science", volume="19", issue="4", &
1627 8412 : year=2009, doi="10.1063/1.3215722")
1628 :
1629 : CALL add_reference(key=Thomas2015, &
1630 : authors=s2a("Thomas, Martin", "Brehm, Martin", "Kirchner, Barbara"), &
1631 : title="Voronoi dipole moments for the simulation of bulk phase vibrational spectra", &
1632 : source="Physical Chemistry Chemical Physics", volume="17", issue="5", &
1633 8412 : year=2015, doi="10.1039/C4CP05272B")
1634 :
1635 : CALL add_reference(key=Brehm2018, &
1636 : authors=s2a("Brehm, Martin", "Thomas, Martin"), &
1637 : title="An Efficient Lossless Compression Algorithm for Trajectories of "// &
1638 : "Atom Positions and Volumetric Data", &
1639 : source="Journal of Chemical Information and Modeling", volume="58", issue="10", &
1640 8412 : year=2018, doi="10.1021/acs.jcim.8b00501")
1641 :
1642 : CALL add_reference(key=Brehm2020, &
1643 : authors=s2a("Brehm, Martin", "Thomas, Martin", "Gehrke, Sascha", "Kirchner, Barbara"), &
1644 : title="TRAVIS - A free analyzer for trajectories from molecular simulation", &
1645 : source="The Journal of Chemical Physics", volume="152", issue="16", &
1646 8412 : year=2020, doi="10.1063/5.0005078")
1647 :
1648 : CALL add_reference(key=Shigeta2001, &
1649 : authors=s2a("Y. Shigeta", "A. M. Ferreira", "V. G. Zakrzewski", "J. V. Ortiz"), &
1650 : title="Electron propagator calculations with Kohn–Sham reference states", &
1651 : source="International Journal of Quantum Chemistry", volume="85", issue="4-5", &
1652 8412 : year=2001, doi="10.1002/qua.1543")
1653 :
1654 : CALL add_reference(key=Bussy2021a, &
1655 : authors=s2a("Bussy, Augustin", "Hutter, Juerg"), &
1656 : title="Efficient and low-scaling linear-response time-dependent density "// &
1657 : "functional theory implementation for core-level spectroscopy of large and periodic systems", &
1658 : source="Phys. Chem. Chem. Phys.", volume="23", issue="8", pages="4736-4746", &
1659 8412 : year=2021, doi="10.1039/D0CP06164F")
1660 :
1661 : CALL add_reference(key=Bussy2021b, &
1662 : authors=s2a("Bussy, Augustin", "Hutter, Juerg"), &
1663 : title="First-principles correction scheme for linear-response time-dependent density "// &
1664 : "functional theory calculations of core electronic states", &
1665 : source="J. Chem. Phys.", volume="155", issue="3", &
1666 8412 : year=2021, doi="10.1063/5.0058124")
1667 :
1668 : CALL add_reference(key=Bussy2023, &
1669 : authors=s2a("Bussy, Augustin", "Schuett, Ole", "Hutter, Juerg"), &
1670 : title="Sparse tensor based nuclear gradients for periodic Hartree-Fock and "// &
1671 : "low-scaling correlated wave function methods in the CP2K software package: "// &
1672 : "A massively parallel and GPU accelerated implementation.", &
1673 : source="J. Chem. Phys.", volume="158", issue="16", &
1674 8412 : year=2023, doi="10.1063/5.0144493")
1675 :
1676 : CALL add_reference(key=Heinecke2016, &
1677 : authors=s2a("Heinecke, A", "Henry, G", "Hutchinson, M", "Pabst, H"), &
1678 : title="LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Generation", &
1679 : source="Proceedings of Intl. Supercomputing Conference", pages="981-991", &
1680 8412 : year=2016, doi="10.1109/SC.2016.83")
1681 :
1682 : CALL add_reference(key=Brehm2021, &
1683 : authors=s2a("Brehm, Martin", "Thomas, Martin"), &
1684 : title="Optimized Atomic Partial Charges and Radii Defined by "// &
1685 : "Radical Voronoi Tessellation of Bulk Phase Simulations", &
1686 : source="Molecules", volume="26", issue="7", &
1687 8412 : year=2021, doi="10.3390/molecules26071875")
1688 :
1689 : CALL add_reference(key=Ditler2021, &
1690 : authors=s2a("Ditler, Edward", "Kumar, Chandan", "Luber, Sandra"), &
1691 : title="Analytic calculation and analysis of atomic polar tensors for molecules "// &
1692 : "and materials using the Gaussian and plane waves approach", &
1693 : source="The Journal of Chemical Physics", volume="154", pages="104121", &
1694 8412 : year=2021, doi="10.1063/5.0041056")
1695 :
1696 : CALL add_reference(key=Ditler2022, &
1697 : authors=s2a("Ditler, Edward", "Zimmermann, Tomas", "Kumar, Chandan", "Luber, Sandra"), &
1698 : title="Implementation of Nuclear Velocity Perturbation and Magnetic Field "// &
1699 : "Perturbation Theory in CP2K and Their Application to Vibrational Circular Dichroism", &
1700 : source="The Journal of Chemical Theory and Computation", volume="18", pages="2448-2461", &
1701 8412 : year=2022, doi="10.1021/acs.jctc.2c00006")
1702 :
1703 : CALL add_reference(key=Mattiat2019, &
1704 : authors=s2a("Mattiat, Johann", "Luber, Sandra"), &
1705 : title="Vibrational (resonance) Raman optical activity with "// &
1706 : "real time time dependent density functional theory", &
1707 : source="The Journal of Chemical Physics", volume="151", pages="234110", &
1708 8412 : year=2019, doi="10.1063/1.5132294")
1709 :
1710 : CALL add_reference(key=Mattiat2022, &
1711 : authors=s2a("Mattiat, Johann", "Luber, Sandra"), &
1712 : title="Comparison of Length, Velocity, and Symmetric Gauges for the Calculation of "// &
1713 : "Absorption and Electric Circular Dichroism Spectra with "// &
1714 : "Real-Time Time-Dependent Density Functional Theory", &
1715 : source="The Journal of Chemical Theory and Computation", volume="18", pages="5513-5526", &
1716 8412 : year=2022, doi="10.1021/acs.jctc.2c00644")
1717 :
1718 : CALL add_reference(key=Belleflamme2023, &
1719 : authors=s2a("Belleflamme, Fabian", "Hehn, Anna", "Iannuzzi, Marcella", "Hutter, Juerg"), &
1720 : title="A variational formulation of the Harris functional as a correction to "// &
1721 : "approximate Kohn–Sham density functional theory", &
1722 : source="The Journal of Chemical Physics", volume="158", pages="054111", &
1723 8412 : year=2023, doi="10.1063/5.0122671")
1724 :
1725 : CALL add_reference(key=Knizia2013, &
1726 : authors=s2a("Knizia Gerald"), &
1727 : title="Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts", &
1728 : source="Journal of Chemical Theory and Computation", volume="9", pages="4834-4843", &
1729 8412 : year=2013, doi="10.1021/ct400687b")
1730 :
1731 : CALL add_reference(key=Musaelian2023, &
1732 : authors=s2a("Musaelian, A", "Batzner, S", "Johansson, A", &
1733 : "Sun, L", "Owen, CJ", "Kornbluth, M", "Kozinsky, B"), &
1734 : title="Learning local equivariant representations for large-scale atomistic dynamics", &
1735 : source="Nature Communications", volume="14", pages="579", &
1736 8412 : year=2023, doi="10.1038/s41467-023-36329-y")
1737 :
1738 : CALL add_reference(key=Eriksen2020, &
1739 : authors=s2a("Eriksen, JJ"), &
1740 : title="Mean-Field density matrix decompositions", &
1741 : source="The Journal of Chemical Physics", volume="153", pages="214109", &
1742 8412 : year=2020, doi="10.1063/5.0030764")
1743 :
1744 : CALL add_reference(key=Graml2024, &
1745 : authors=s2a("Graml, Maximilian", "Zollner, Klaus", &
1746 : "Hernangómez-Pérez, Daniel", "Faria Junior, Paulo Eduardo", "Wilhelm, Jan"), &
1747 : title="Low-scaling GW algorithm applied to twisted transition-metal dichalcogenide heterobilayers", &
1748 : source="Journal of Chemical Theory and Computation", volume="20", pages="2202-2208", &
1749 8412 : year=2024, doi="10.1021/acs.jctc.3c01230")
1750 :
1751 : CALL add_reference(key=Wang2018, &
1752 : authors=s2a("Wang, Han", "Zhang, Linfeng", "Han, Jiequn", "E, Weinan"), &
1753 : title="DeePMD-kit: A Deep Learning Package for Many-body Potential Energy "// &
1754 : "Representation and Molecular Dynamics", &
1755 : source="Computer Physics Communications", volume="228", issue="7", &
1756 8412 : year=2018, doi="10.1016/j.cpc.2018.03.016")
1757 :
1758 : CALL add_reference(key=Zeng2023, &
1759 : authors=s2a("Zeng, Jinzhe", "Zhang, Duo", "Lu, Denghui", "Mo, Pinghui", "Li, Zeyu", &
1760 : "Chen, Yixiao", "Rynik, Marián", "Huang, Li'ang", "Li, Ziyao", "Shi, Shaochen", &
1761 : "Wang, Yingze", "Ye, Haotian", "Tuo, Ping", "Yang, Jiabin", "Ding, Ye", &
1762 : "Li, Yifan", "Tisi, Davide", "Zeng, Qiyu", "Bao, Han", "Xia, Yu", &
1763 : "Huang, Jiameng", "Muraoka, Koki", "Wang, Yibo", "Chang, Junhan", "Yuan, Fengbo", &
1764 : "Bore, Sigbjørn Løland", "Cai, Chun", "Lin, Yinnian", "Wang, Bo", "Xu, Jiayan", &
1765 : "Zhu, Jia-Xin", "Luo, Chenxing", "Zhang, Yuzhi", "Goodall, Rhys E. A.", &
1766 : "Liang, Wenshuo", "Singh, Anurag Kumar", "Yao, Sikai", "Zhang, Jingchao", &
1767 : "Wentzcovitch, Renata", "Han, Jiequn", "Liu, Jie", "Jia, Weile", "York, Darrin M.", &
1768 : "E, Weinan", "Car, Roberto", "Zhang, Linfeng", "Wang, Han"), &
1769 : title="DeePMD-kit v2: A software package for deep potential models", &
1770 : source="The Journal of Chemical Physics", volume="159", &
1771 8412 : year=2023, doi="10.1063/5.0155600")
1772 :
1773 : CALL add_reference(key=Solca2024, &
1774 : authors=s2a("Solcà, Raffaele", "Simberg, Mikael", "Meli, Rocco", &
1775 : "Invernizzi, Alberto", "Reverdell, Auriane", "Biddiscombe, John"), &
1776 : title="DLA-Future: A Task-Based Linear Algebra Library "// &
1777 : "Which Provides a GPU-Enabled Distributed Eigensolver", &
1778 : source="Asynchronous Many-Task Systems and Applications (WAMTA2024)", &
1779 8412 : year=2024, doi="10.1007/978-3-031-61763-8_13")
1780 :
1781 : CALL add_reference(key=Caldeweyher2017, &
1782 : authors=s2a("Caldeweyher, E", "Bannwarth, C", "Grimme, S"), &
1783 : title="Extension of the D3 dispersion coefficient model", &
1784 : source="JOURNAL OF CHEMICAL PHYSICS", volume="147", pages="034112", &
1785 8412 : year=2017, month=7, day=21, doi="10.1063/1.4993215")
1786 :
1787 : CALL add_reference(key=Caldeweyher2019, &
1788 : authors=s2a("Caldeweyher, E", "Ehlert, S", "Hansen, A", "Neugebauer, H", &
1789 : "Spicher, S", "Bannwarth, C", "Grimme, S"), &
1790 : title="A generally applicable atomic-charge dependent London dispersion correction", &
1791 : source="JOURNAL OF CHEMICAL PHYSICS", volume="150", pages="154122", &
1792 8412 : year=2019, doi="10.1063/1.5090222")
1793 :
1794 : CALL add_reference(key=Caldeweyher2020, &
1795 : authors=s2a("Caldeweyher, E", "Mewes, JM", "Ehlert, S", "Grimme, S"), &
1796 : title="Extension and evaluation of the D4 London-dispersion model for periodic systems", &
1797 : source="PHYSICAL CHEMISTRY CHEMICAL PHYSICS", volume="22", pages="8499-8512", &
1798 8412 : year=2020, doi="10.1039/d0cp00502a")
1799 :
1800 : CALL add_reference(key=Freeman1977, &
1801 : authors=s2a("Freeman, David L."), &
1802 : title="Coupled-cluster expansion applied to the electron gas: Inclusion of ring and exchange effects", &
1803 : source="Phys. Rev. B", volume="15", issue="12", &
1804 8412 : year=1977, doi="10.1103/PhysRevB.15.5512")
1805 :
1806 : CALL add_reference(key=Gruneis2009, &
1807 : authors=s2a("Grueneis, Andreas", "Marsman, Martijn", "Harl, Judith", &
1808 : "Schimka, Laurids", "Kresse, Georg"), &
1809 : title="Making the random phase approximation to electronic correlation accurate", &
1810 : source="J. Chem. Phys.", volume="131", issue="15", &
1811 8412 : year=2009, doi="10.1063/1.3250347")
1812 :
1813 : CALL add_reference(key=Stein2022, &
1814 : authors=s2a("Stein, Frederick", "Hutter, Juerg"), &
1815 : title="Double-hybrid density functionals for the condensed phase: "// &
1816 : "Gradients, stress tensor, and auxiliary-density matrix method acceleration", &
1817 : source="J. Chem. Phys.", volume="156", issue="7", &
1818 8412 : year=2022, doi="10.1063/5.0082327")
1819 :
1820 : CALL add_reference(key=Stein2024, &
1821 : authors=s2a("Stein, Frederick", "Hutter, Juerg"), &
1822 : title="Massively parallel implementation of gradients within the random phase approximation: "// &
1823 : "Application to the polymorphs of benzene", &
1824 : source="J. Chem. Phys.", volume="160", issue="2", &
1825 8412 : year=2024, doi="10.1063/5.0180704")
1826 :
1827 : CALL add_reference(key=Blase2018, &
1828 : authors=s2a("Blase, X", "Duchemin, I", "Jacquemin, D"), &
1829 : title="The Bethe-Salpeter equation in chemistry: relations with TD-DFT, applications and challenges", &
1830 : source="Chemical Society reviews", volume="47", pages="1022-1043", &
1831 8412 : year=2018, doi="10.1039/c7cs00049a")
1832 :
1833 : CALL add_reference(key=Blase2020, &
1834 : authors=s2a("Blase, X", "Duchemin, I", "Jacquemin, D", "Loos, P"), &
1835 : title="The Bethe–Salpeter Equation Formalism: From Physics to Chemistry", &
1836 : source="The Journal of Physical Chemistry Letters", volume="11", pages="7371-7382", &
1837 8412 : year=2020, doi="10.1021/acs.jpclett.0c01875")
1838 :
1839 : CALL add_reference(key=Bruneval2015, &
1840 : authors=s2a("Bruneval, F", "Hamed, SM", "Neaton, JB"), &
1841 : title="A systematic benchmark of the ab initio Bethe-Salpeter equation approach for "// &
1842 : "low-lying optical excitations of small organic molecules", &
1843 : source="The Journal of chemical physics", volume="142", pages="244101", &
1844 8412 : year=2015, doi="10.1063/1.4922489")
1845 :
1846 : CALL add_reference(key=Golze2019, &
1847 : authors=s2a("Golze, D", "Dvorak, M", "Rinke, P"), &
1848 : title="The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy", &
1849 : source="Frontiers in chemistry", volume="7", pages="377", &
1850 8412 : year=2019, doi="10.3389/fchem.2019.00377")
1851 :
1852 : CALL add_reference(key=Gui2018, &
1853 : authors=s2a("Gui, X", "Holzer, C", "Klopper, W"), &
1854 : title="Accuracy Assessment of GW Starting Points for Calculating "// &
1855 : "Molecular Excitation Energies Using the Bethe-Salpeter Formalism", &
1856 : source="Journal of chemical theory and computation", volume="14", pages="2127-2136", &
1857 8412 : year=2018, doi="10.1021/acs.jctc.8b00014")
1858 :
1859 : CALL add_reference(key=Jacquemin2017, &
1860 : authors=s2a("Jacquemin, D", "Duchemin, I", "Blase, X"), &
1861 : title="Is the Bethe-Salpeter Formalism Accurate for Excitation Energies? "// &
1862 : "Comparisons with TD-DFT, CASPT2, and EOM-CCSD", &
1863 : source="The Journal of Physical Chemistry Letters", volume="8", pages="1524-1529", &
1864 8412 : year=2017, doi="10.1021/acs.jpclett.7b00381")
1865 :
1866 : CALL add_reference(key=Liu2020, &
1867 : authors=s2a("Liu, C", "Kloppenburg, J", "Yao, Y", "Ren, X", "Appel, H", &
1868 : "Kanai, Y", "Blum, V"), &
1869 : title="All-electron ab initio Bethe-Salpeter equation approach to "// &
1870 : "neutral excitations in molecules with numeric atom-centered orbitals", &
1871 : source="The Journal of chemical physics", volume="152", pages="044105", &
1872 8412 : year=2020, doi="10.1063/1.5123290")
1873 :
1874 : CALL add_reference(key=Sander2015, &
1875 : authors=s2a("Sander, T", "Maggio, E", "Kresse, G"), &
1876 : title="Beyond the Tamm-Dancoff approximation for extended systems using exact diagonalization", &
1877 : source="Physical Review B", volume="92", &
1878 8412 : year=2015, doi="10.1103/PhysRevB.92.045209")
1879 :
1880 : CALL add_reference(key=Schreiber2008, &
1881 : authors=s2a("Schreiber, M", "Silva-Junior, MR", "Sauer, SPA", "Thiel, W"), &
1882 : title="Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3", &
1883 : source="The Journal of chemical physics", volume="128", pages="134110", &
1884 8412 : year=2008, doi="10.1063/1.2889385")
1885 :
1886 : CALL add_reference(key=Hueser2013, &
1887 : authors=s2a("Hueser, F", "Olsen, T", "Thygesen, KS"), &
1888 : title="Quasiparticle GW calculations for solids, molecules, and two-dimensional materials", &
1889 : source="Physical Review B", volume="87", &
1890 8412 : year=2013, doi="10.1103/PhysRevB.87.235132")
1891 :
1892 : CALL add_reference(key=vanSetten2015, &
1893 : authors=s2a("van Setten, MJ", "Caruso, F", "Sharifzadeh, S", "Ren, X", "Scheffler, M", &
1894 : "Liu, F", "Lischner, J", "Lin, L", "Deslippe, JR", "Louie, SG", "Yang, C", &
1895 : "Weigend, F", "Neaton, JB", "Evers, F", "Rinke, P"), &
1896 : title="GW100: Benchmarking G0W0 for Molecular Systems", &
1897 : source="Journal of chemical theory and computation", volume="11", pages="5665-5687", &
1898 8412 : year=2015, doi="10.1021/acs.jctc.5b00453")
1899 :
1900 : CALL add_reference(key=Setyawan2010, &
1901 : authors=s2a("Setyawan, W", "Curtarolo, S"), &
1902 : title="High-throughput electronic band structure calculations: Challenges and tools", &
1903 : source="Comput. Mater. Sci.", volume="49", pages="299-312", &
1904 8412 : year=2010, doi="10.1016/j.commatsci.2010.05.010")
1905 :
1906 8412 : END SUBROUTINE add_all_references
1907 :
1908 : END MODULE bibliography
|
