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

Teale AM, Helgaker T, Savin A, Adamo C, Aradi B, Arbuznikov A, Ayers PW, Baerends EJ, Barone V, Calaminici P, Cances 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, Koster AM, Kronik L, Krylov A, Kvaal S, Laestadius A, Levy M, Lewin M, Liu S, Loos PF, 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 (2022)

Publication Type: Journal article

Publication year: 2022

Journal

Book Volume: 24

Pages Range: 28700-28781

DOI: 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.

Authors with CRIS profile

Involved external institutions

Vrije Universiteit Amsterdam (VU) / University Amsterdam Netherlands (NL) Rheinische Friedrich-Wilhelms-Universität Bonn Germany (DE) National Center for Scientific Research / Centre national de la recherche scientifique (CNRS) France (FR) McMaster University Canada (CA) Universität Bremen Germany (DE) Scuola Normale Superiore di Pisa (SNS) Italy (IT) Center for Research and Advanced Studies of the National Polytechnic Institute / Centro de Investigación y de Estudios Avanzados del Instituto Politécnico Nacional (CINVESTAV-IPN) Mexico (MX) University of Oslo Norway (NO) Technische Universität Berlin Germany (DE) University of North Carolina at Chapel Hill United States (USA) (US) Université Fédérale de Toulouse Midi-Pyrénées France (FR) Virginia Polytechnic Institute and State University (VirginiaTech) United States (USA) (US) Tulane University United States (USA) (US) University of Nottingham United Kingdom (GB) PSL Research University / Université de recherche Paris Sciences et Lettres France (FR) Princeton University United States (USA) (US) University of Southern California (USC) United States (USA) (US) Griffith University Australia (AU) Universidad de Santiago de Chile (USACH) / University of Santiago, Chile Chile (CL) Dalhousie University Canada (CA) University of Chicago United States (USA) (US) Université de Strasbourg (UDS) France (FR) Durham University United Kingdom (GB) Institute Laue-Langevin (ILL) France (FR) University of Calgary Canada (CA) École Polytechnique - Université Paris-Saclay France (FR) University of Florida United States (USA) (US) Western University Canada (CA) Max-Planck-Institut für Kohlenforschung (MPI KoFo) / Max Planck Institute for Coal Research Germany (DE) Weizmann Institute of Science Israel (IL) Fudan University / 复旦大学 China (CN) Indian Institute of Technology Bombay India (IN) Michigan State University United States (USA) (US) Temple University United States (USA) (US) The State University of New Jersey (Rutgers) United States (USA) (US) Lodz University of Technology / Politechnika Łódzka Poland (PL) University of Geneva / Université de Genève (UNIGE) Switzerland (CH) Université Claude Bernard Lyon 1 (UCB) France (FR) Vrije Universiteit Brussel (VUB) Belgium (BE) Massey University New Zealand (NZ) Humboldt-Universität zu Berlin Germany (DE) University of Missouri-Columbia (Mizzou) United States (USA) (US) École des Ponts ParisTech (ENPC) / École Nationale des Ponts et Chaussées France (FR) Duke University United States (USA) (US) University of Sydney (USYD) Australia (AU) Forschungszentrum Jülich / Research Centre Jülich (FZJ) Germany (DE) University of Southern Denmark / Syddansk Universitet Denmark (DK) Shenzhen Bay Laboratory (SZBL) China (CN)

How to cite

APA:

Teale, A.M., Helgaker, T., Savin, A., Adamo, C., Aradi, B., Arbuznikov, A.,... Yang, W. (2022). DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics, 24, 28700-28781. https://dx.doi.org/10.1039/d2cp02827a

MLA:

Teale, Andrew M., et al. "DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science." Physical Chemistry Chemical Physics 24 (2022): 28700-28781.

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