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Journal Article

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

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Draxl,  Claudia
NOMAD, Fritz Haber Institute, Max Planck Society;

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d2cp02827a.pdf
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Citation

Teale, A. M., Helgaker, T., Savin, A., Adamo, C., Aradi, B., Arbuznikov, A. V., et al. (2022). DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics, 24(47), 28700-28781. doi:/10.1039/D2CP02827A.


Cite as: https://hdl.handle.net/21.11116/0000-000C-06E3-D
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.