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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; Cancès, Eric; Carter, Emily A.; Chattaraj, Pratim Kumar; Chermette, Henry; Ciofini, Ilaria; Crawford, T. Daniel; De Proft, Frank; Dobson, John F.; Draxl, Claudia; Frauenheim, Thomas; Fromager, Emmanuel; Fuentealba, Patricio; Gagliardi, Laura; Galli, Giulia; Gao, Jiali; Geerlings, Paul; Gidopoulos, Nikitas; Gill, Peter M. W.; Gori-Giorgi, Paola; Görling, Andreas; Gould, Tim; Grimme, Stefan; Gritsenko, Oleg; Jensen, Hans Jørgen Aagaard; Johnson, Erin R.; Jones, Robert O.; Kaupp, Martin; Köster, Andreas M.; Kronik, Leeor; Krylov, Anna I.; Kvaal, Simen; Laestadius, Andre; Levy, Mel; Lewin, Mathieu; Liu, Shubin; Loos, Pierre-François; Maitra, Neepa T.; Neese, Frank; Perdew, John P.; Pernal, Katarzyna; Pernot, Pascal; Piecuch, Piotr; Rebolini, Elisa; Reining, Lucia; Romaniello, Pina; Ruzsinszky, Adrienn; Salahub,...

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Authors

ANDREW TEALE Andrew.Teale@nottingham.ac.uk
Professor of Computational and Theoretical Chemistry

Trygve Helgaker

Andreas Savin

Carlo Adamo

Bálint Aradi

Alexei V. Arbuznikov

Paul W. Ayers

Evert Jan Baerends

Vincenzo Barone

Patrizia Calaminici

Eric Cancès

Emily A. Carter

Pratim Kumar Chattaraj

Henry Chermette

Ilaria Ciofini

T. Daniel Crawford

Frank De Proft

John F. Dobson

Claudia Draxl

Thomas Frauenheim

Emmanuel Fromager

Patricio Fuentealba

Laura Gagliardi

Giulia Galli

Jiali Gao

Paul Geerlings

Nikitas Gidopoulos

Peter M. W. Gill

Paola Gori-Giorgi

Andreas Görling

Tim Gould

Stefan Grimme

Oleg Gritsenko

Hans Jørgen Aagaard Jensen

Erin R. Johnson

Robert O. Jones

Martin Kaupp

Andreas M. Köster

Leeor Kronik

Anna I. Krylov

Simen Kvaal

Andre Laestadius

Mel Levy

Mathieu Lewin

Shubin Liu

Pierre-François Loos

Neepa T. Maitra

Frank Neese

John P. Perdew

Katarzyna Pernal

Pascal Pernot

Piotr Piecuch

Elisa Rebolini

Lucia Reining

Pina Romaniello

Adrienn Ruzsinszky

Dennis R. Salahub

Matthias Scheffler

Peter Schwerdtfeger

Viktor N. Staroverov

Jianwei Sun

Erik Tellgren

David J. Tozer

Samuel B. Trickey

Carsten A. Ullrich

Alberto Vela

Giovanni Vignale

Tomasz A. Wesolowski

Xin Xu

Weitao Yang



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.

Journal Article Type Article
Acceptance Date Aug 9, 2022
Online Publication Date Aug 10, 2022
Publication Date Dec 21, 2022
Deposit Date Nov 8, 2022
Publicly Available Date Nov 10, 2022
Journal Physical Chemistry Chemical Physics
Print ISSN 1463-9076
Electronic ISSN 1463-9084
Publisher Royal Society of Chemistry (RSC)
Peer Reviewed Peer Reviewed
Volume 24
Issue 47
Pages 28700-28781
DOI https://doi.org/10.1039/d2cp02827a
Keywords Physical and Theoretical Chemistry; General Physics and Astronomy
Public URL https://nottingham-repository.worktribe.com/output/12624377
Publisher URL https://pubs.rsc.org/en/content/articlelanding/2022/CP/D2CP02827A

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