Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 24, Issue 47, Pages 28700-28781Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d2cp02827a
Keywords
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Funding
- U.S. National Science Foundation (NSF) [CHE-2154482]
- Norwegian Research Council [287906, 262695]
- Mexican Consejo Nacional de Ciencia y Tecnologia [A1-S-11929]
- European Research Council under H2020/ERC Consolidator Grant topDFT [772259]
- DOE [DE-SC0019109]
- NSF [DMR-1810922, DMR-2149082, DMR-1912618]
- German Research Foundation (DFG) [460197019, 424709454, 182087777]
- European Union [951786, 863481]
- Advanced Scientific Computing Research Program - U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-AC02-05CH11231]
- European Research Council (ERC) [H2020/ERC, EMC2 810367]
- LabEx CSC [ANR-10-LABX-0026-CSC]
- ANR (CoLab project) [ANR-19-CE07-0024-02]
- Natural Sciences and Engineering Research Council of Canada (NSERC)
- Vrije Universiteit Brussel
- Computational Materials Science Center MICCoM
- U.S. National Institutes of Health [GM046736]
- U.S. National Science Foundation [DMR-1939528]
- U.S. Department of Energy [DE-SC0018331]
- Helen and Martin Kimmel Award for Innovative Investigation
- Aryeh and Mintzi Katzman Professorial Chair
- European Research Council (ERC) under H2020/ERC [MDFT 725528]
- Julian Schwinger Foundation
- DST, New Delhi, India [SR/S2/JCB-09/2009]
- Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy [DE-FG02-01ER15228]
- U.S. DOE [DE-SC0002139]
- Molecular Sciences Software Institute under U.S. National Science Foundation [ACI-1547580, CHE-2136142]
- Australian Research Council [DP200100033]
- Research Council of Norway for the CoE Hylleraas Centre for Molecular Sciences [262695]
- National Natural Science Foundation of China [21688102]
- Australian Research Council [DP200100033] Funding Source: Australian Research Council
- U.S. Department of Energy (DOE) [DE-SC0018331, DE-SC0019109] Funding Source: U.S. Department of Energy (DOE)
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This paper provides an informal review and discussion on the history, present status, and future of density-functional theory (DFT) by 70 workers in the field. The format of a roundtable discussion allowed participants to express their views through 302 individual contributions to a preset list of 26 questions. Supported by a bibliography of 777 entries, the paper offers a comprehensive snapshot of DFT in 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.
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