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

Teale, Andrew M.; Helgaker, Trygve; Savin, Andreas; Adamo, Carlo; Aradi, Bálint; Arbuznikov, Alexei V; Ayers, Paul W.; Baerends, Evert Jan; Barone, Vincenzo; Calaminici, Patrizia; Cancès, Eric; Carter, Emily A; Chattaraj, Pratim Kumar; Chermette, Henry; Ciofini, Ilaria; Crawford, T Daniel; De Proft, Frank; Dobson, John F.; Draxl, Claudia; Frauenheim, Thomas; Fromager, Emmanuel; Fuentealba, Patricio; Gagliardi, Laura Rivas; Galli, Giulia; Gao, Jiali; Geerlings, Paul; Gidopoulos, Nikitas I.; Gill, Peter M W; Gori-Giorgi, Paola; Görling, Andreas; Gould, Tim; Grimme, Stefan; Gritsenko, Oleg T.; Jensen, Hans Jørgen Aagaard; Johnson, Erin R; Jones, Robert O; Kaupp, Martin; Köster, Andreas M.; Kronik, Leeor; Krylov, Anna I.; Kvaal, Simen; Laestadius, Andre; Levy, Mel; Lewin, Mathieu; Liu, Shubin; Loos, Pierre-François; Maitra, Neepa T.; Neese, Frank; Perdew, John P; Pernal, Katarzyna; Pernot, Pascal; Piecuch, Piotr; Rebolini, Elisa; Reining, Lucia; Romaniello, Pina; Ruzsinszky, Adrienn; Salahub, Dennis R; Scheffler, Matthias; Schwerdtfeger, Peter; Staroverov, Viktor N.; Sun, Jianwei; Tellgren, Erik I; Tozer, David J; Trickey, Samuel B.; Ullrich, Carsten A.; Vela, Alberto; Vignale, Giovanni; Wesolowski, Tomasz A; Xu, Xin Xin; Yang, Weitao

doi:10.1039/d2cp02827a

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

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Author(s): Andrew M. Teale , Trygve Helgaker , Andreas Savin , Carlo Adamo , Bálint Aradi , Alexei V. Arbuznikov , Paul W. Ayers , Evert Jan Baerends , Vincenzo Barone , Patrizia Calaminici , Eric Cancès , Emily A. Carter , Pratim Kumar Chattaraj , Henry Chermette , Ilaria Ciofini , T. Daniel Crawford , Frank De Proft , John F. Dobson , Claudia Draxl , Thomas Frauenheim , Emmanuel Fromager , Patricio Fuentealba , Laura Gagliardi , Giulia Galli , Jiali Gao , Paul Geerlings , Nikitas Gidopoulos , Peter M. W. Gill , Paola Gori-Giorgi , Andreas Görling , Tim Gould , Stefan Grimme , Oleg Gritsenko , Hans Jørgen Aagaard Jensen , Erin R. Johnson , Robert O. Jones , Martin Kaupp , Andreas M. Köster , Leeor Kronik , Anna I. Krylov , Simen Kvaal , Andre Laestadius , Mel Levy , Mathieu Lewin , Shubin Liu , Pierre-François Loos , Neepa T. Maitra , Frank Neese , John P. Perdew , Katarzyna Pernal , Pascal Pernot , Piotr Piecuch , Elisa Rebolini , Lucia Reining , Pina Romaniello , Adrienn Ruzsinszky , Dennis R. Salahub , Matthias Scheffler , Peter Schwerdtfeger , Viktor N. Staroverov , Jianwei Sun , Erik Tellgren , David J. Tozer , Samuel B. Trickey , Carsten A. Ullrich , Alberto Vela , Giovanni Vignale , Tomasz A. Wesolowski , Xin Xu , Weitao Yang

Publication date (Electronic, pub): 10 August 2022

Publication date (Electronic, collection): 7 December 2022

Journal: Physical Chemistry Chemical Physics

Publisher: The Royal Society of Chemistry

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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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Convex Analysis and Monotone Operator Theory in Hilbert Spaces

Heinz H. Bauschke, Patrick Combettes (2011)

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A Chemist's Guide to Density Functional Theory

Wolfram Koch, Max Holthausen (2001)

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Author and article information

Journal

Journal ID (nlm-ta): Phys Chem Chem Phys

Journal ID (iso-abbrev): Phys Chem Chem Phys

Journal ID (publisher-id): CP

Journal ID (coden): PPCPFQ

Title: Physical Chemistry Chemical Physics

Publisher: The Royal Society of Chemistry

ISSN (Print): 1463-9076

ISSN (Electronic): 1463-9084

Publication date (Electronic, pub): 10 August 2022

Publication date (Electronic, collection): 7 December 2022

Publication date PMC-release: 10 August 2022

Volume: 24

Issue: 47

Pages: 28700-28781

Affiliations

[a] School of Chemistry, University of Nottingham, University Park Nottingham NG7 2RD UK andrew.teale@ 123456nottingham.ac.uk

[b] Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo P.O. Box 1033 Blindern N-0315 Oslo Norway trygve.helgaker@ 123456kjemi.uio.no andre.laestadius@ 123456kjemi.uio.no e.i.tellgren@ 123456kjemi.uio.no simen.kvaal@ 123456kjemi.uio.no

[c] Laboratoire de Chimie Théorique, CNRS and Sorbonne University 4 Place Jussieu CEDEX 05 75252 Paris France andreas.savin@ 123456lct.jussieu.fr

[d] PSL University, CNRS, ChimieParisTech-PSL, Institute of Chemistry for Health and Life Sciences, i-CLeHS 11 rue P. et M. Curie 75005 Paris France carlo-adamo@ 123456chimie-paristech.fr ilaria.ciofini@ 123456chimie-paristech.fr

[e] Bremen Center for Computational Materials Science, University of Bremen P.O. Box 330440 D-28334 Bremen Germany aradi@ 123456uni-bremen.de thomas.frauenheim@ 123456bccms.uni-bremen.de

[f] Technische Universität Berlin, Institut für Chemie, Theoretische Chemie/Quantenchemie, Sekr. C7 Straße des 17. Juni 135 10623 Berlin alexey.arbuznikov@ 123456tu-berlin.de martin.kaupp@ 123456tu-berlin.de

[g] McMaster University Hamilton Ontario Canada ayers@ 123456mcmaster.ca

[h] Department of Chemistry and Pharmaceutical Sciences, Faculty of Science, Vrije Universiteit De Boelelaan 1083 1081HV Amsterdam The Netherlands e.j.baerends@ 123456vu.nl

[i] Scuola Normale Superiore Piazza dei Cavalieri 7 56125 Pisa Italy vincenzo.barone@ 123456sns.it

[j] Departamento de Química, Centro de Investigación y de Estudios Avanzados (Cinvestav) CDMX 07360 Mexico akoster@ 123456cinvestav.mx avela@ 123456cinvestav.mx pcalamin@ 123456cinvestav.mx

[k] CERMICS, Ecole des Ponts and Inria Paris 6 Avenue Blaise Pascal 77455 Marne-la-Vallée France cances@ 123456cermics.enpc.fr

[l] Department of Mechanical and Aerospace Engineering and the Andlinger Center for Energy and the Environment, Princeton University Princeton NJ 08544-5263 USA eac@ 123456princeton.edu

[m] Department of Chemistry, Indian Institute of Technology Kharagpur 721302 India pkc@ 123456chem.iitkgp.ac.in

[n] Institut Sciences Analytiques, Université Claude Bernard Lyon1 CNRS UMR 5280 69622 Villeurbanne France henry.chermette@ 123456univ-lyon1.fr

[o] Department of Chemistry, Virginia Tech Blacksburg VA 24061 USA crawdad@ 123456vt.edu

[p] Molecular Sciences Software Institute Blacksburg VA 24060 USA

[q] Research Group of General Chemistry (ALGC), Vrije Universiteit Brussel (VUB) Pleinlaan 2 B-1050 Brussels Belgium fdeprof@ 123456vub.be pgeerlin@ 123456vub.be

[r] Griffith University Nathan Queensland 4111 Australia j.dobson@ 123456griffith.edu.au

[s] Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin 12489 Berlin Germany claudia.draxl@ 123456physik.hu-berlin.de

[t] Fritz-Haber-Institut der Max-Planck-Gesellschaft 14195 Berlin Germany

[u] Beijing Computational Science Research Center (CSRC) 100193 Beijing China

[v] Shenzhen JL Computational Science and Applied Research Institute 518110 Shenzhen China

[w] Laboratoire de Chimie Quantique, Institut de Chimie, CNRS/Université de Strasbourg 4 rue Blaise Pascal 67000 Strasbourg France fromagere@ 123456unistra.fr

[x] Departamento de Física, Facultad de Ciencias, Universidad de Chile Casilla 653 Santiago Chile pfuentea@ 123456hotmail.es

[y] Department 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 lgagliardi@ 123456uchicago.edu

[z] Pritzker School of Molecular Engineering and Department of Chemistry, The University of Chicago Chicago IL USA gagalli@ 123456uchicago.edu

[aa] Institute of Systems and Physical Biology, Shenzhen Bay Laboratory Shenzhen 518055 China jiali@ 123456jialigao.org

[ab] Department of Chemistry, University of Minnesota Minneapolis MN 55455 USA

[ac] Department of Physics, Durham University South Road Durham DH1 3LE UK nikitas.gidopoulos@ 123456durham.ac.uk

[ad] School of Chemistry, University of Sydney Camperdown NSW 2006 Australia p.gill@ 123456sydney.edu.au

[ae] Department 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 p.gorigiorgi@ 123456vu.nl o.gritsenko@ 123456vu.nl

[af] Chair of Theoretical Chemistry, University of Erlangen-Nuremberg Egerlandstrasse 3 91058 Erlangen Germany andreas.goerling@ 123456fau.de

[ag] Qld Micro- and Nanotechnology Centre, Griffith University Gold Coast Qld 4222 Australia t.gould@ 123456griffith.edu.au

[ah] Mulliken Center for Theoretical Chemistry, University of Bonn Beringstrasse 4 53115 Bonn Germany grimme@ 123456thch.uni-bonn.de

[ai] Department of Physics, Chemistry and Pharmacy, University of Southern Denmark DK-5230 Odense M Denmark hjj@ 123456sdu.dk

[aj] Department of Chemistry, Dalhousie University Halifax Nova Scotia B3H 4R2 Canada erin.johnson@ 123456dal.ca

[ak] Peter Grünberg Institut PGI-1, Forschungszentrum Jülich 52425 Jülich Germany r.jones@ 123456fz-juelich.de

[al] Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science Rehovoth 76100 Israel leeor.kronik@ 123456weizmann.ac.il

[am] Department of Chemistry, University of Southern California Los Angeles California 90089 USA krylov@ 123456usc.edu

[an] Department of Chemistry, Tulane University New Orleans Louisiana 70118 USA mlevy@ 123456tulane.edu

[ao] CNRS & CEREMADE, Université Paris-Dauphine, PSL Research University, Place de Lattre de Tassigny 75016 Paris France mathieu.lewin@ 123456math.cnrs.fr

[ap] Research Computing Center, University of North Carolina Chapel Hill NC 27599-3420 USA shubin@ 123456email.unc.edu

[aq] Department of Chemistry, University of North Carolina Chapel Hill NC 27599-3290 USA

[ar] Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS UPS France loos@ 123456irsamc.ups-tlse.fr

[as] Department of Physics, Rutgers University at Newark 101 Warren Street Newark NJ 07102 USA neepa.maitra@ 123456rutgers.edu

[at] Max Planck Institut für Kohlenforschung Kaiser Wilhelm Platz 1 D-45470 Mülheim an der Ruhr Germany neese@ 123456kofo.mpg.de

[au] Departments of Physics and Chemistry, Temple University Philadelphia PA 19122 USA perdew@ 123456temple.edu

[av] Institute of Physics, Lodz University of Technology ul. Wolczanska 219 90-924 Lodz Poland pernalk@ 123456gmail.com

[aw] Institut de Chimie Physique, UMR8000, CNRS and Université Paris-Saclay Bât. 349 Campus d’Orsay 91405 Orsay France pascal.pernot@ 123456universite-paris-saclay.fr

[ax] Department of Chemistry, Michigan State University East Lansing Michigan 48824 USA piecuch@ 123456chemistry.msu.edu

[ay] Department of Physics and Astronomy, Michigan State University East Lansing Michigan 48824 USA

[az] Institut Laue Langevin 71 avenue des Martyrs 38000 Grenoble France rebolini@ 123456ill.fr

[ba] Laboratoire des Solides Irradiés, CNRS, CEA/DRF/IRAMIS, École Polytechnique, Institut Polytechnique de Paris F-91120 Palaiseau France Lucia.Reining@ 123456polytechnique.fr

[bb] European Theoretical Spectroscopy Facility https://www.etsf.eu/

[bc] Laboratoire de Physique Théorique (UMR 5152), Université de Toulouse, CNRS UPS France pina.romaniello@ 123456irsamc.ups-tlse.fr

[bd] Department of Physics, Temple University Philadelphia Pennsylvania 19122 USA aruzsinszky@ 123456temple.edu

[be] Department 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 T2N 1N4 Canada dsalahub@ 123456ucalgary.ca

[bf] The NOMAD Laboratory at the FHI of the Max-Planck-Gesellschaft and IRIS-Adlershof of the Humboldt-Universität zu Berlin Faradayweg 4-6 D-14195 Germany scheffler@ 123456fhi-berlin.mpg.de

[bg] Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Auckland 0632 Auckland New Zealand peter.schwerdtfeger@ 123456gmail.com

[bh] Department of Chemistry, The University of Western Ontario London Ontario N6A 5B7 Canada vstarove@ 123456uwo.ca

[bi] Department of Physics and Engineering Physics, Tulane University New Orleans LA 70118 USA jsun@ 123456tulane.edu

[bj] Department of Chemistry, Durham University South Road Durham DH1 3LE UK d.j.tozer@ 123456durham.ac.uk

[bk] Quantum Theory Project, Deptartment of Physics, University of Florida Gainesville FL 32611 USA trickey@ 123456qtp.ufl.edu

[bl] Department of Physics and Astronomy, University of Missouri Columbia MO 65211 USA ullrichc@ 123456missouri.edu

[bm] Department of Physics, University of Missouri Columbia MO 65203 USA vignaleg@ 123456missouri.edu

[bn] Department of Physical Chemistry, Université de Genève 30 Quai Ernest-Ansermet 1211 Genève Switzerland tomasz.wesolowski@ 123456unige.ch

[bo] Shanghai 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 xxchem@ 123456fudan.edu.cn

[bp] Department of Chemistry and Physics, Duke University Durham NC 27516 USA weitao.yang@ 123456duke.edu

Author information

Andrew M. Teale https://orcid.org/0000-0001-9617-1143

Trygve Helgaker https://orcid.org/0000-0002-5032-8392

Andreas Savin https://orcid.org/0000-0001-8401-8037

Carlo Adamo https://orcid.org/0000-0002-2638-2735

Bálint Aradi https://orcid.org/0000-0001-7182-841X

Alexei V. Arbuznikov https://orcid.org/0000-0001-6113-7121

Paul W. Ayers https://orcid.org/0000-0003-2605-3883

Evert Jan Baerends https://orcid.org/0000-0002-3045-4906

Vincenzo Barone https://orcid.org/0000-0001-6420-4107

Patrizia Calaminici https://orcid.org/0000-0001-9842-4271

Eric Cancès https://orcid.org/0000-0002-8876-8254

Emily A. Carter https://orcid.org/0000-0001-7330-7554

Pratim Kumar Chattaraj https://orcid.org/0000-0002-5650-7666

Henry Chermette https://orcid.org/0000-0002-5890-7479

Ilaria Ciofini https://orcid.org/0000-0002-5391-4522

T. Daniel Crawford https://orcid.org/0000-0002-7961-7016

Frank De Proft https://orcid.org/0000-0003-4900-7513

John F. Dobson https://orcid.org/0000-0002-7582-1378

Claudia Draxl https://orcid.org/0000-0003-3523-6657

Emmanuel Fromager https://orcid.org/0000-0002-1099-4913

Patricio Fuentealba https://orcid.org/0000-0002-3138-8189

Laura Gagliardi https://orcid.org/0000-0001-5227-1396

Giulia Galli https://orcid.org/0000-0002-8001-5290

Jiali Gao https://orcid.org/0000-0003-0106-7154

Paul Geerlings https://orcid.org/0000-0003-1897-7285

Nikitas Gidopoulos https://orcid.org/0000-0002-0084-3548

Peter M. W. Gill https://orcid.org/0000-0003-1042-6331

Paola Gori-Giorgi https://orcid.org/0000-0002-5952-1172

Andreas Görling https://orcid.org/0000-0002-1831-3318

Tim Gould https://orcid.org/0000-0002-7191-9124

Stefan Grimme https://orcid.org/0000-0002-5844-4371

Oleg Gritsenko https://orcid.org/0000-0001-7481-5905

Hans Jørgen Aagaard Jensen https://orcid.org/0000-0002-8743-7381

Erin R. Johnson https://orcid.org/0000-0002-5651-468X

Robert O. Jones https://orcid.org/0000-0003-1167-4812

Martin Kaupp https://orcid.org/0000-0003-1582-2819

Andreas M. Köster https://orcid.org/0000-0001-9279-3455

Leeor Kronik https://orcid.org/0000-0001-6791-8658

Anna I. Krylov https://orcid.org/0000-0001-6788-5016

Simen Kvaal https://orcid.org/0000-0002-5118-4546

Andre Laestadius https://orcid.org/0000-0001-7391-0396

Mel Levy https://orcid.org/0000-0002-8151-135X

Mathieu Lewin https://orcid.org/0000-0002-1755-0207

Shubin Liu https://orcid.org/0000-0001-9331-0427

Pierre-François Loos https://orcid.org/0000-0003-0598-7425

Neepa T. Maitra https://orcid.org/0000-0002-1840-8827

Frank Neese https://orcid.org/0000-0003-4691-0547

John P. Perdew https://orcid.org/0000-0003-4237-824X

Katarzyna Pernal https://orcid.org/0000-0003-1261-9065

Pascal Pernot https://orcid.org/0000-0001-8586-6222

Piotr Piecuch https://orcid.org/0000-0002-7207-1815

Elisa Rebolini https://orcid.org/0000-0001-5709-5547

Lucia Reining https://orcid.org/0000-0002-7411-7901

Pina Romaniello https://orcid.org/0000-0001-8300-8320

Adrienn Ruzsinszky https://orcid.org/0000-0002-2200-1122

Dennis R. Salahub https://orcid.org/0000-0002-9848-3762

Matthias Scheffler https://orcid.org/0000-0002-1280-9873

Peter Schwerdtfeger https://orcid.org/0000-0003-4845-686X

Viktor N. Staroverov https://orcid.org/0000-0002-6828-3815

Jianwei Sun https://orcid.org/0000-0002-2361-6823

Erik Tellgren https://orcid.org/0000-0002-0019-4330

David J. Tozer https://orcid.org/0000-0002-8750-2753

Samuel B. Trickey https://orcid.org/0000-0001-9224-6304

Carsten A. Ullrich https://orcid.org/0000-0003-0102-5894

Alberto Vela https://orcid.org/0000-0002-2794-8622

Giovanni Vignale https://orcid.org/0000-0003-3851-5790

Tomasz A. Wesolowski https://orcid.org/0000-0001-5792-4616

Xin Xu https://orcid.org/0000-0002-5247-2937

Weitao Yang https://orcid.org/0000-0001-5576-2828

Article

Publisher ID: d2cp02827a

DOI: 10.1039/d2cp02827a

PMC ID: 9728646

PubMed ID: 36269074

SO-VID: 5fc79a79-6a61-4bed-9c86-195bbddf7ad0

History

Date received : 22 June 2022

Date accepted : 9 August 2022

Page count

Pages: 82

Funding

Funded by: LabEx Chimie des Systèmes Complexes, doi 10.13039/501100011629;

Award ID: ANR-10-LABX-0026-CSC

Funded by: Australian Research Council, doi 10.13039/501100000923;

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Funded by: U.S. Department of Energy, doi 10.13039/100000015;

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Award ID: DE-SC0019109

Award ID: DE-AC02-05CH11231

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Award ID: DE-FG02-01ER15228

Funded by: National Natural Science Foundation of China, doi 10.13039/501100001809;

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Funded by: Julian Schwinger Foundation for Physics Research, doi 10.13039/100013736;

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Funded by: H2020 European Research Council, doi 10.13039/100010663;

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Funded by: National Science Foundation, doi 10.13039/100000001;

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Funded by: Norges Forskningsråd, doi 10.13039/501100005416;

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Funded by: Horizon 2020 Framework Programme, doi 10.13039/100010661;

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

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Most cited references 38

Convex Analysis and Monotone Operator Theory in Hilbert Spaces

Electron Correlations in Molecules and Solids

A Chemist's Guide to Density Functional Theory

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