DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.
Journal
Physical chemistry chemical physics : PCCP
ISSN: 1463-9084
Titre abrégé: Phys Chem Chem Phys
Pays: England
ID NLM: 100888160
Informations de publication
Date de publication:
07 Dec 2022
07 Dec 2022
Historique:
pubmed:
22
10
2022
medline:
15
12
2022
entrez:
21
10
2022
Statut:
epublish
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 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.
Identifiants
pubmed: 36269074
doi: 10.1039/d2cp02827a
pmc: PMC9728646
doi:
Types de publication
Journal Article
Review
Langues
eng
Sous-ensembles de citation
IM
Pagination
28700-28781Subventions
Organisme : NIGMS NIH HHS
ID : R01 GM046736
Pays : United States
Organisme : NIGMS NIH HHS
ID : R01 GM061870
Pays : United States
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