DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.
Andrew M Wibowo-TealeTrygve HelgakerAndreas SavinCarlo AdamoBálint AradiAlexei V ArbuznikovPaul W AyersEvert Jan BaerendsVincenzo BaronePatrizia CalaminiciEric CancèsEmily A CarterPratim Kumar ChattarajHenry ChermetteIlaria CiofiniT Daniel CrawfordFrank de ProftJohn F DobsonClaudia DraxlThomas FrauenheimEmmanuel FromagerPatricio FuentealbaSoumen GhoshGiulia GalliJiali GaoPaul GeerlingsNikitas I GidopoulosPeter M W GillPaola Gori-GiorgiAndreas GörlingTimothy GouldStefan GrimmeOleg V GritsenkoHans Jørgen Aagaard JensenErin R JohnsonRobert O JonesMartin KauppAndreas M KösterLeeor KronikAnna I KrylovSimen KvaalAndre LaestadiusMel LevyMathieu LewinShubin LiuPierre-François LoosNeepa T MaitraFrank NeeseJohn P PerdewKatarzyna PernalPascal PernotPiotr PiecuchElisa ReboliniLucia ReiningPina RomanielloAdrienn RuzsinszkyDennis R SalahubMatthias SchefflerPeter SchwerdtfegerViktor N StaroverovJianwei SunErik I TellgrenDavid J TozerSamuel B TrickeyCarsten A UllrichAlberto VelaGiovanni VignaleTomasz Adam WesołowskiXin XuWeitao YangPublished in: Physical chemistry chemical physics : PCCP (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.