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


Book Volume: 24

Pages Range: 28700-28781

DOI: 10.1039/d2cp02827a


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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Involved external institutions

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

How to cite


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://doi.org/10.1039/d2cp02827a


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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