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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 47(24), p. 28700-28781, 2022

DOI: 10.1039/d2cp02827a

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

Journal article published in 2022 by Andrew M. Teale ORCID, Trygve Helgaker ORCID, Andreas Savin ORCID, Carlo Adamo ORCID, Bálint Aradi ORCID, Alexei V. Arbuznikov ORCID, Paul W. Ayers ORCID, Evert Jan Baerends ORCID, Vincenzo Barone ORCID, Patrizia Calaminici ORCID, Eric Cancès ORCID, Emily A. Carter ORCID, Pratim Kumar Chattaraj ORCID, Henry Chermette ORCID, Ilaria Ciofini ORCID and other authors.
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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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.