DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
University of Nottingham · University of Oslo · +67 more institutions
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.
Citation impact
- FWCI
- 12.35
- Percentile
- 100%
- References
- 787
Authors
70- AMAndrew M. TealeCorresponding
University of Nottingham
- THTrygve HelgakerCorresponding
University of Oslo
- ASAndreas SavinCorresponding
Centre National de la Recherche Scientifique, Sorbonne Université, Laboratoire de Chimie Théorique
- CACarlo Adamo
Centre National de la Recherche Scientifique, Chimie ParisTech, Université Paris Sciences et Lettres
- BABálint Aradi
University of Bremen
Topics & keywords
- Quantum chemistry
- Nanotechnology
- Quantum chemical
- Chemistry
- Quantum
- Engineering physics
- Computational chemistry
- Physics
Funding
- NSNational Science FoundationAwards: DMR-1939528, DE-FG02-01ER15228, 2136142, 2154482, DMR-1810922, 1547580, CHE-2136142, 1810922, DMR-1912618, 1939528, DMR-2149082, DE-AC02-05CH11231, 2149082, CHE-2154482, ACI-1547580, 1912618
- UDU.S. Department of EnergyAwards: -AC02-05CH11231, DE-SC0002139, 05CH11231, No. DE-AC02-05CH11231, FG02-01ER15228, ACI-1547580, DE-SC0018331, AC02-05CH11231, DE-AC02, DE-SC0019109, DE-FG02-, DE-AC02-05CH11231, DE-FG02-01ER15228, DE-FG02, DE-AC02-
- JSJulian Schwinger Foundation for Physics Research
- MIMidwest Integrated Center for Computational Materials
- LTLeverhulme TrustAwards: 810367, RPG-2016-005
- ECEuropean CommissionAwards: 725528, 863481, 740233, H2020, 951786, DE-AC02-05CH11231, 772259, 810367
- DUDurham University
- DODepartment of Science and Technology, Ministry of Science and Technology, IndiaAward: SR/S2/JCB-09/2009
- DFDeutsche ForschungsgemeinschaftAwards: 460197019, DE-AC02-05CH11231, 424709454, 182087777
- ANAgence Nationale de la RechercheAwards: 810367, ANR-10-LABX-0026, ANR-10-LABX-0026-CSC, 10-LABX-0026, ANR-19-CE07-0024-02, DE-AC02-05CH11231, ANR-10, ANR-19-CE07-0024, ANR-19
- NNNational Natural Science Foundation of ChinaAwards: Grant No. 21688102, 21688102, GM046736, DE-AC02-05CH11231
- VUVrije Universiteit Brussel
- CSChina Scholarship CouncilAward: DE-AC02-05CH11231
- NFNorges ForskningsrådAwards: 287906, DE-AC02-05CH11231, Grant No. 262695, 262695
- LCLabEx Chimie des Systèmes ComplexesAward: ANR-10-LABX-0026-CSC
- NINational Institutes of HealthAwards: GM046736, DE-AC02-05CH11231, H2020
- OOOffice of ScienceAwards: DE-FG02-01ER15228, DE-SC0018331, AC02-05CH11231, -AC02-05CH11231, DE-AC02, No. DE-AC02-05CH11231
- H2Horizon 2020 Framework ProgrammeAwards: 740233, 951786, 810367, 863481
- NSNatural Sciences and Engineering Research Council of CanadaAward: DE-AC02-05CH11231
- ARAustralian Research CouncilAward: DP200100033
- DODivision of Materials ResearchAwards: DMR-1810922, DMR-1912618, DMR-2149082, DMR-1939528
- DODivision of ChemistryAwards: 2136142, DE-AC02-05CH11231, ACI-1547580, CHE-2154482, CHE-2136142, 2154482
- BEBasic Energy SciencesAwards: DE-SC0002139, DE-AC02, DE-SC0018331, AC02-05CH11231, DE-SC0019109, DE-AC02-05CH11231, DE-FG02, DE-FG02-01ER15228, No. DE-AC02-05CH11231, -AC02-05CH11231
- ASAdvanced Scientific Computing ResearchAward: DE-AC02-05CH11231
- HEH2020 European Research CouncilAwards: 772259, 725528, 740233, 863481, EMC2 810367