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

Publication ,  Journal Article
Teale, AM; Helgaker, T; Savin, A; Adamo, C; Aradi, B; Arbuznikov, AV; Ayers, PW; Baerends, EJ; Barone, V; Calaminici, P; Cancès, E; Carter, EA ...
Published in: Physical chemistry chemical physics : PCCP
December 2022

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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Published In

Physical chemistry chemical physics : PCCP

DOI

EISSN

1463-9084

ISSN

1463-9076

Publication Date

December 2022

Volume

24

Issue

47

Start / End Page

28700 / 28781

Related Subject Headings

  • Materials Science
  • Humans
  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

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Teale, A. M., Helgaker, T., Savin, A., Adamo, C., Aradi, B., Arbuznikov, A. V., … Yang, W. (2022). DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics : PCCP, 24(47), 28700–28781. https://doi.org/10.1039/d2cp02827a
Teale, Andrew M., Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V. Arbuznikov, Paul W. Ayers, et al. “DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.Physical Chemistry Chemical Physics : PCCP 24, no. 47 (December 2022): 28700–781. https://doi.org/10.1039/d2cp02827a.
Teale AM, Helgaker T, Savin A, Adamo C, Aradi B, Arbuznikov AV, et al. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical chemistry chemical physics : PCCP. 2022 Dec;24(47):28700–81.
Teale, Andrew M., et al. “DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.Physical Chemistry Chemical Physics : PCCP, vol. 24, no. 47, Dec. 2022, pp. 28700–81. Epmc, doi:10.1039/d2cp02827a.
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 P-F, 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. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical chemistry chemical physics : PCCP. 2022 Dec;24(47):28700–28781.
Journal cover image

Published In

Physical chemistry chemical physics : PCCP

DOI

EISSN

1463-9084

ISSN

1463-9076

Publication Date

December 2022

Volume

24

Issue

47

Start / End Page

28700 / 28781

Related Subject Headings

  • Materials Science
  • Humans
  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences