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

Teale, A. M., Helgaker, T., Savin, A., Adamo, C., Aradi, B., Arbuznikov, A. V., et al. (2022). DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics, 24(47), 28700-28781. doi:10.1039/D2CP02827A.

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Item Permalink: https://hdl.handle.net/21.11116/0000-000C-21F7-8 Version Permalink: https://hdl.handle.net/21.11116/0000-000C-21F8-7
Genre: Journal Article

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Teale, Andrew M.1, Author
Helgaker, Trygve2, Author
Savin, Andreas3, Author
Adamo, Carlo4, Author
Aradi, Bálint5, Author
Arbuznikov, Alexei V.6, Author
Ayers, Paul W.7, Author
Baerends, Evert Jan8, Author
Barone, Vincenzo9, Author
Calaminici, Patrizia10, Author
Cancès, Eric11, Author
Carter, Emily A.12, Author
Chattaraj, Pratim Kumar13, Author
Chermette, Henry14, Author
Ciofini, Ilaria4, Author
Crawford, T. Daniel15, 16, Author
De Proft, Frank17, Author
Dobson, John F.18, Author
Draxl, Claudia19, 20, Author
Frauenheim, Thomas5, 21, 22, Author
Fromager, Emmanuel23, AuthorFuentealba, Patricio24, AuthorGagliardi, Laura25, AuthorGalli, Giulia26, AuthorGao, Jiali27, 28, AuthorGeerlings, Paul17, AuthorGidopoulos, Nikitas29, AuthorGill, Peter M. W.30, AuthorGori-Giorgi, Paola31, AuthorGörling, Andreas32, AuthorGould, Tim33, AuthorGrimme, Stefan34, AuthorGritsenko, Oleg31, AuthorJensen, Hans Jørgen Aagaard35, AuthorJohnson, Erin R.36, AuthorJones, Robert O.37, AuthorKaupp, Martin6, AuthorKöster, Andreas M.10, AuthorKronik, Leeor38, AuthorKrylov, Anna I.39, AuthorKvaal, Simen2, AuthorLaestadius, Andre2, AuthorLevy, Mel40, AuthorLewin, Mathieu41, AuthorLiu, Shubin42, 43, AuthorLoos, Pierre-François44, AuthorMaitra, Neepa T.45, AuthorNeese, Frank46, Author           Perdew, John P.47, AuthorPernal, Katarzyna48, AuthorPernot, Pascal49, AuthorPiecuch, Piotr50, 51, AuthorRebolini, Elisa52, AuthorReining, Lucia53, 54, AuthorRomaniello, Pina55, AuthorRuzsinszky, Adrienn56, AuthorSalahub, Dennis R.57, AuthorScheffler, Matthias58, AuthorSchwerdtfeger, Peter59, AuthorStaroverov, Viktor N.60, AuthorSun, Jianwei61, AuthorTellgren, Erik2, AuthorTozer, David J.62, AuthorTrickey, Samuel B.63, AuthorUllrich, Carsten A.64, AuthorVela, Alberto10, AuthorVignale, Giovanni65, AuthorWesolowski, Tomasz A.66, AuthorXu, Xin67, AuthorYang, Weitao68, Author more..
Affiliations:
1School of Chemistry, University of Nottingham, University Park, Nottingham, UK, ou_persistent22              
2Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway, ou_persistent22              
3Laboratoire de Chimie Théorique, CNRS and Sorbonne University, 4 Place Jussieu, CEDEX 05, 75252 Paris, France, ou_persistent22              
4PSL University, CNRS, ChimieParisTech-PSL, Institute of Chemistry for Health and Life Sciences, i-CLeHS, 11 rue P. et M. Curie, 75005 Paris, France, ou_persistent22              
5Bremen Center for Computational Materials Science, University of Bremen, P.O. Box 330440, D-28334 Bremen, Germany, ou_persistent22              
6Technische Universität Berlin, Institut für Chemie, Theoretische Chemie/Quantenchemie, Sekr. C7, Straße des 17. Juni 135, Berlin , ou_persistent22              
7McMaster University, Hamilton, Ontario, Canada, ou_persistent22              
8Department of Chemistry and Pharmaceutical Sciences, Faculty of Science, Vrije Universiteit, De Boelelaan 1083, 1081HV Amsterdam, The Netherlands, ou_persistent22              
9Scuola Normale Superiore, Piazza dei Cavalieri 7, 56125 Pisa, Italy , ou_persistent22              
10Departamento de Química, Centro de Investigación y de Estudios Avanzados (Cinvestav), CDMX, Mexico, ou_persistent22              
11CERMICS, Ecole des Ponts and Inria Paris, 6 Avenue Blaise Pascal, 77455 Marne-la-Vallée, France, ou_persistent22              
12Department of Mechanical and Aerospace Engineering and the Andlinger Center for Energy and the Environment, Princeton University, Princeton, NJ 08544-5263, USA, ou_persistent22              
13Department of Chemistry, Indian Institute of Technology, Kharagpur, India, ou_persistent22              
14Institut Sciences Analytiques, Université Claude Bernard Lyon1, CNRS UMR 5280, 69622 Villeurbanne, France , ou_persistent22              
15Department of Chemistry, Virginia Tech, Blacksburg, VA 24061, USA , ou_persistent22              
16Molecular Sciences Software Institute, Blacksburg, VA 24060, USA, ou_persistent22              
17Research Group of General Chemistry (ALGC), Vrije Universiteit Brussel (VUB), Pleinlaan 2, B-1050 Brussels, Belgium, ou_persistent22              
18Griffith University, Nathan, Queensland 4111, Australia , ou_persistent22              
19Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, 12489 Berlin, Germany, ou_persistent22              
20Fritz-Haber-Institut der Max-Planck-Gesellschaft, 14195 Berlin, Germany , ou_persistent22              
21Beijing Computational Science Research Center (CSRC), 100193 Beijing, China, ou_persistent22              
22Shenzhen JL Computational Science and Applied Research Institute, 518110 Shenzhen, China , ou_persistent22              
23Laboratoire de Chimie Quantique, Institut de Chimie, CNRS/Université de Strasbourg, 4 rue Blaise Pascal, 67000 Strasbourg, France , ou_persistent22              
24Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile , ou_persistent22              
25Department of Chemistry, Pritzker School of Molecular Engineering, The James Franck Institute, and Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, USA , ou_persistent22              
26Pritzker School of Molecular Engineering and Department of Chemistry, The University of Chicago, Chicago, IL, USA , ou_persistent22              
27Institute of Systems and Physical Biology, Shenzhen Bay Laboratory, Shenzhen 518055, China , ou_persistent22              
28Department of Chemistry, University of Minnesota, Minneapolis, MN 55455, USA , ou_persistent22              
29Department of Physics, Durham University, South Road, Durham DH1 3LE, UK , ou_persistent22              
30School of Chemistry, University of Sydney, Camperdown NSW 2006, Australia , ou_persistent22              
31Department of Chemistry and Pharmaceutical Sciences, Amsterdam Institute of Molecular and Life Sciences (AIMMS), Faculty of Science, Vrije Universiteit, De Boelelaan 1083, 1081HV Amsterdam, The Netherlands, ou_persistent22              
32Chair of Theoretical Chemistry, University of Erlangen-Nuremberg, Egerlandstrasse 3, 91058 Erlangen, Germany, ou_persistent22              
33Qld Micro- and Nanotechnology Centre, Griffith University, Gold Coast, Qld 4222, Australia , ou_persistent22              
34Mulliken Center for Theoretical Chemistry, University of Bonn, Beringstrasse 4, 53115 Bonn, Germany, ou_persistent22              
35Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, DK-5230 Odense M, Denmark , ou_persistent22              
36Department of Chemistry, Dalhousie University, Halifax, Nova Scotia, Canada, ou_persistent22              
37Peter Grünberg Institut PGI-1, Forschungszentrum Jülich, 52425 Jülich, Germany, ou_persistent22              
38Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth, Israel , ou_persistent22              
39Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA , ou_persistent22              
40Department of Chemistry, Tulane University, New Orleans, Louisiana, USA , ou_persistent22              
41CNRS & CEREMADE, Université Paris-Dauphine, PSL Research University, Place de Lattre de Tassigny, 75016 Paris, France, ou_persistent22              
42Research Computing Center, University of North Carolina, Chapel Hill, NC 27599-3420, USA , ou_persistent22              
43Department of Chemistry, University of North Carolina, Chapel Hill, NC 27599-3290, USA , ou_persistent22              
44Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, France, ou_persistent22              
45Department of Physics, Rutgers University at Newark, 101 Warren Street, Newark, NJ 07102, USA , ou_persistent22              
46Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541710              
47Departments of Physics and Chemistry, Temple University, Philadelphia, PA 19122, USA , ou_persistent22              
48Institute of Physics, Lodz University of Technology, ul. Wolczanska 219, 90-924 Lodz, Poland , ou_persistent22              
49Institut de Chimie Physique, UMR8000, CNRS and Université Paris-Saclay, Bât. 349, Campus d’Orsay, 91405 Orsay, France , ou_persistent22              
50Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, USA, ou_persistent22              
51Department of Physics and Astronomy, Michigan State University, East Lansing, Michigan 48824, USA , ou_persistent22              
52Institut Laue Langevin, 71 avenue des Martyrs, 38000 Grenoble, France, ou_persistent22              
53Laboratoire des Solides Irradiés, CNRS, CEA/DRF/IRAMIS, École Polytechnique, Institut Polytechnique de Paris, F-91120 Palaiseau, France , ou_persistent22              
54European Theoretical Spectroscopy Facility , ou_persistent22              
55Laboratoire de Physique Théorique (UMR 5152), Université de Toulouse, CNRS, UPS, France , ou_persistent22              
56Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA , ou_persistent22              
57Department of Chemistry, Department of Physics and Astronomy, CMS – Centre for Molecular Simulation, IQST – Institute for Quantum Science and Technology, Quantum Alberta, University of Calgary, 2500 University Drive NW, Calgary, Alberta, Canada , ou_persistent22              
58The NOMAD Laboratory at the FHI of the Max-Planck-Gesellschaft and IRIS-Adlershof of the Humboldt-Universität zu Berlin, Faradayweg 4-6, Germany , ou_persistent22              
59Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Auckland, 0632 Auckland, New Zealand, ou_persistent22              
60Department of Chemistry, The University of Western Ontario, London, Ontario N6A 5B7, Canada , ou_persistent22              
61Department of Physics and Engineering Physics, Tulane University, New Orleans, LA 70118, USA , ou_persistent22              
62Department of Chemistry, Durham University, South Road, Durham, UK, ou_persistent22              
63Quantum Theory Project, Deptartment of Physics, University of Florida, Gainesville, FL 32611, USA , ou_persistent22              
64Department of Physics and Astronomy, University of Missouri, Columbia, MO 65211, USA , ou_persistent22              
65Department of Physics, University of Missouri, Columbia, MO 65203, USA , ou_persistent22              
66Department of Physical Chemistry, Université de Genève, 30 Quai Ernest-Ansermet, 1211 Genève, Switzerland , ou_persistent22              
67Shanghai Key Laboratory of Molecular Catalysis and Innovation Materials, Collaborative Innovation Centre of Chemistry for Energy Materials, MOE Laboratory for Computational Physical Science, Department of Chemistry, Fudan University, Shanghai 200433, China , ou_persistent22              
68Department of Chemistry and Physics, Duke University, Durham, NC 27516, USA , ou_persistent22              

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 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.

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Language(s): eng - English
 Dates: 2022-06-222022-08-102022-12-21
 Publication Status: Issued
 Pages: 82
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1039/D2CP02827A
 Degree: -

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Title: Physical Chemistry Chemical Physics
  Abbreviation : Phys. Chem. Chem. Phys.
Source Genre: Journal
 Creator(s):
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Publ. Info: Cambridge, England : Royal Society of Chemistry
Pages: - Volume / Issue: 24 (47) Sequence Number: - Start / End Page: 28700 - 28781 Identifier: ISSN: 1463-9076
CoNE: https://pure.mpg.de/cone/journals/resource/954925272413_1