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Article Dans Une Revue Physical Chemistry Chemical Physics Année : 2022

DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science

Andrew Michael Teale (1) , Trygve Helgaker (2) , Andreas Savin (3) , Carlo Adano (4) , Bálint Aradi (5) , Alexei Arbuznikov (6) , Paul Ayers (7) , Evert Jan Baerends (8) , Vincenzo Barone (9) , Patrizia Calaminici (10) , Eric Cances (11) , Emily Ann Carter (12) , Pratim Chattaraj (13) , Henry Chermette (14) , Ilaria Ciofini (4) , T. Daniel Crawford (15) , Frank de Proft (16) , John Dobson (17) , Claudia Draxl (18, 19) , Thomas Frauenheim (5, 20) , Emmanuel Fromager (21) , Patricio Fuentealba (22) , Laura Gagliardi (23) , Giulia Galli (23) , Jiali Gao (24, 25) , Paul Geerlings (16) , Nikitas Gidopoulos (26) , Peter Gill (27) , Paola Gori-Giorgi (8) , Andreas Görling (28) , Tim Gould (17) , Stefan Grimme (29) , Oleg Gritsenko (8) , Hans Jørgen Aagaard Jensen (28) , Erin Johnson (30) , Robert Jones (31) , Martin Kaupp (6) , Andreas Koster (10) , Leeor Kronik (32) , Anna Krylov (33) , Simen Kvaal (2) , Andre Laestadius (2) , Melvyn Levy (34) , Mathieu Lewin (35, 36) , Sb Liu (37) , Pierre-Francois Loos (38) , Neepa Maitra (39) , Frank Neese (40) , John Perdew (41) , Katarzyna Pernal (42) , Pascal Pernot (43) , P. Piecuch (44) , Elisa Rebolini (45) , Lucia Reining (46, 47) , Pina Romaniello (48, 49) , Adrienn Ruzsinszky (41) , Dennis Salahub (50) , Matthias Scheffler (18) , Peter Schwerdtfeger (51) , Viktor Staroverov (52) , Jianwei Sun (34) , Erik Tellgren (2) , David Tozer (26) , Samuel Trickey (53) , Carsten Ullrich (54) , Alberto Vela (10) , Giovanni Vignale (54) , Tomasz Adam Wesolowski (55) , Xin Xu (56) , Weitao Yang (57)
1 UON - University of Nottingham, UK
2 UiO - University of Oslo
3 LCT - Laboratoire de chimie théorique
4 iCLeHS - Institute of Chemistry for Life and Health Sciences
5 University of Bremen
6 TU - Technical University of Berlin / Technische Universität Berlin
7 McMaster University [Hamilton, Ontario]
8 VU - Vrije Universiteit Amsterdam [Amsterdam]
9 SNS - Scuola Normale Superiore di Pisa
10 CINVESTAV - Centro de Investigacion y de Estudios Avanzados del Instituto Politécnico Nacional
11 CERMICS - Centre d'Enseignement et de Recherche en Mathématiques et Calcul Scientifique
12 Princeton University
13 IIT Kharagpur - Indian Institute of Technology Kharagpur
14 ISA - Institut des Sciences Analytiques
15 Virginia Tech [Blacksburg]
16 VUB - Vrije Universiteit Brussel
17 Griffith University [Brisbane]
18 HU Berlin - Humboldt-Universität zu Berlin = Humboldt University of Berlin = Université Humboldt de Berlin
19 FHI - Fritz-Haber-Institut der Max-Planck-Gesellschaft
20 CSRC - Beijing Computational Science Research Center [Beijing]
21 LCQS - Laboratoire de Chimie Quantique de Strasbourg
22 UCHILE - Universidad de Chile = University of Chile [Santiago]
23 University of Chicago
24 Shenzhen Bay Laboratory, Institute of Chemical Biology, Shenzhen 518132, Chin
25 UMN - University of Minnesota [Twin Cities]
26 Durham University
27 The University of Sydney
28 FAU - Friedrich-Alexander Universität Erlangen-Nürnberg = University of Erlangen-Nuremberg
29 Universität Bonn = University of Bonn
30 Dalhousie University [Halifax]
31 PGI - Peter Grünberg Institut
32 Weizmann Institute of Science [Rehovot, Israël]
33 USC - University of Southern California
34 Tulane University
35 Université Paris Dauphine-PSL
36 CEREMADE - CEntre de REcherches en MAthématiques de la DEcision
37 UNC - University of North Carolina [Chapel Hill]
38 GMO - Groupe THEO (LCPQ)
39 Rutgers University [Newark]
40 Max-Planck-Institut für Kohlenforschung (Coal Research)
41 Temple University [Philadelphia]
42 Łódź University of Technology
43 ICP - Institut de Chimie Physique
44 Michigan State University [East Lansing]
45 ILL - Institut Laue-Langevin
46 ETSF - European Theoretical Spectroscopy Facility
47 LSI - Laboratoire des Solides Irradiés - Irradiated Solids Laboratory
48 AGR-LPT - Agrégats (LPT)
49 LPT - Laboratoire de Physique Théorique
50 University of Calgary
51 Massey University
52 UWO - University of Western Ontario
53 UF - University of Florida [Gainesville]
54 Mizzou - University of Missouri [Columbia]
55 UNIGE - Université de Genève = University of Geneva
56 Fudan University [Shanghai]
57 Duke University [Durham]
Simen Kvaal
  • Fonction : Auteur
Melvyn Levy
  • Fonction : Auteur
Pierre-Francois Loos
Neepa Maitra
Pascal Pernot
Jianwei Sun
  • Fonction : Auteur
Erik Tellgren
  • Fonction : Auteur
David Tozer
  • Fonction : Auteur

Résumé

In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method...
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Dates et versions

hal-03770771 , version 1 (10-11-2023)

Identifiants

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Andrew Michael Teale, Trygve Helgaker, Andreas Savin, Carlo Adano, Bálint Aradi, et al.. DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science. Physical Chemistry Chemical Physics, 2022, 24 (47), pp.28700-28781. ⟨10.1039/D2CP02827A⟩. ⟨hal-03770771⟩
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