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DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
Teale, Andrew M. Helgaker, Trygve Savin, Andreas Adamo, Carlo Aradi, Bálint Arbuznikov, Alexei V. Ayers, Paul W. Baerends, Evert Jan Barone, Vincenzo Calaminici, Patrizia
Teale, Andrew M.
Helgaker, Trygve
Savin, Andreas
Adamo, Carlo
Aradi, Bálint
Arbuznikov, Alexei V.
Ayers, Paul W.
Baerends, Evert Jan
Barone, Vincenzo
Calaminici, Patrizia
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Journal article
Date
2022-08-10
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Physics
Chemistry
Chemistry
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DOI
http://dx.doi.org/10.1039/d2cp02827a
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.
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Citation
Phys. Chem. Chem. Phys., 2022,24, 28700-28781
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Royal Society of Chemistry (RSC)
Has part
Physical Chemistry Chemical Physics, Vol. 24, Iss. 47
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