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Journal Articles Physical Chemistry Chemical Physics Year : 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 Universidad de Chile
23 University of Chicago
24 Shenzhen Bay Laboratory, Institute of Chemical Biology, Shenzhen 518132, Chin
25 University of Minnesota
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
  • Function : Author
Melvyn Levy
  • Function : Author
Pierre-Francois Loos
Neepa Maitra
Pascal Pernot
Jianwei Sun
  • Function : Author
Erik Tellgren
  • Function : Author
David Tozer
  • Function : Author

Abstract

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 and versions

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

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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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