Back to Search Start Over

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.

Authors :
Teale AM
Helgaker T
Savin A
Adamo C
Aradi B
Arbuznikov AV
Ayers PW
Baerends EJ
Barone V
Calaminici P
Cancès E
Carter EA
Chattaraj PK
Chermette H
Ciofini I
Crawford TD
De Proft F
Dobson JF
Draxl C
Frauenheim T
Fromager E
Fuentealba P
Gagliardi L
Galli G
Gao J
Geerlings P
Gidopoulos N
Gill PMW
Gori-Giorgi P
Görling A
Gould T
Grimme S
Gritsenko O
Jensen HJA
Johnson ER
Jones RO
Kaupp M
Köster AM
Kronik L
Krylov AI
Kvaal S
Laestadius A
Levy M
Lewin M
Liu S
Loos PF
Maitra NT
Neese F
Perdew JP
Pernal K
Pernot P
Piecuch P
Rebolini E
Reining L
Romaniello P
Ruzsinszky A
Salahub DR
Scheffler M
Schwerdtfeger P
Staroverov VN
Sun J
Tellgren E
Tozer DJ
Trickey SB
Ullrich CA
Vela A
Vignale G
Wesolowski TA
Xu X
Yang W
Source :
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2022 Dec 07; Vol. 24 (47), pp. 28700-28781. Date of Electronic Publication: 2022 Dec 07.
Publication Year :
2022

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 developers and practitioners. The format of the paper is that of a roundtable discussion, in which the participants express and exchange views on DFT in the form of 302 individual contributions, formulated as responses to a preset list of 26 questions. Supported by a bibliography of 777 entries, the paper represents a broad snapshot of DFT, anno 2022.

Subjects

Subjects :
Humans
Materials Science

Details

Language :
English
ISSN :
1463-9084
Volume :
24
Issue :
47
Database :
MEDLINE
Journal :
Physical chemistry chemical physics : PCCP
Publication Type :
Academic Journal
Accession number :
36269074
Full Text :
https://doi.org/10.1039/d2cp02827a