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DFT exchange: sharing perspectives on the...
Journal article

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

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.

Authors

Teale AM; Helgaker T; Savin A; Adamo C; Aradi B; Arbuznikov AV; Ayers PW; Baerends EJ; Barone V; Calaminici P

Journal

Physical Chemistry Chemical Physics, Vol. 24, No. 47, pp. 28700–28781

Publisher

Royal Society of Chemistry (RSC)

Publication Date

December 7, 2022

DOI

10.1039/d2cp02827a

ISSN

1463-9076

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