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

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

doi:10.1039/d2cp02827a

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

Phys Chem Chem Phys. 2022 Dec 7;24(47):28700-28781. doi: 10.1039/d2cp02827a.

Authors

Andrew M Teale¹, Trygve Helgaker², Andreas Savin³, Carlo Adamo⁴, Bálint Aradi⁵, Alexei V Arbuznikov⁶, Paul W Ayers⁷, Evert Jan Baerends⁸, Vincenzo Barone⁹, Patrizia Calaminici¹⁰, Eric Cancès¹¹, Emily A Carter¹², Pratim Kumar Chattaraj¹³, Henry Chermette¹⁴, Ilaria Ciofini⁴, T Daniel Crawford^{15

16}, Frank De Proft¹⁷, John F Dobson¹⁸, Claudia Draxl^{19

20}, Thomas Frauenheim^{5

21

22}, Emmanuel Fromager²³, Patricio Fuentealba²⁴, Laura Gagliardi²⁵, Giulia Galli²⁶, Jiali Gao^{27

28}, Paul Geerlings¹⁷, Nikitas Gidopoulos²⁹, Peter M W Gill³⁰, Paola Gori-Giorgi³¹, Andreas Görling³², Tim Gould³³, Stefan Grimme³⁴, Oleg Gritsenko³¹, Hans Jørgen Aagaard Jensen³⁵, Erin R Johnson³⁶, Robert O Jones³⁷, Martin Kaupp⁶, Andreas M Köster¹⁰, Leeor Kronik³⁸, Anna I Krylov³⁹, Simen Kvaal², Andre Laestadius², Mel Levy⁴⁰, Mathieu Lewin⁴¹, Shubin Liu^{42

43}, Pierre-François Loos⁴⁴, Neepa T Maitra⁴⁵, Frank Neese⁴⁶, John P Perdew⁴⁷, Katarzyna Pernal⁴⁸, Pascal Pernot⁴⁹, Piotr Piecuch^{50

51}, Elisa Rebolini⁵², Lucia Reining^{53

54}, Pina Romaniello⁵⁵, Adrienn Ruzsinszky⁵⁶, Dennis R Salahub⁵⁷, Matthias Scheffler⁵⁸, Peter Schwerdtfeger⁵⁹, Viktor N Staroverov⁶⁰, Jianwei Sun⁶¹, Erik Tellgren², David J Tozer⁶², Samuel B Trickey⁶³, Carsten A Ullrich⁶⁴, Alberto Vela¹⁰, Giovanni Vignale⁶⁵, Tomasz A Wesolowski⁶⁶, Xin Xu⁶⁷, Weitao Yang⁶⁸

Affiliations

¹ School of Chemistry, University of Nottingham, University Park, Nottingham, NG7 2RD, UK. andrew.teale@nottingham.ac.uk.
² Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway. trygve.helgaker@kjemi.uio.no.
³ Laboratoire de Chimie Théorique, CNRS and Sorbonne University, 4 Place Jussieu, CEDEX 05, 75252 Paris, France. andreas.savin@lct.jussieu.fr.
⁴ 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@chimie-paristech.fr.
⁵ Bremen Center for Computational Materials Science, University of Bremen, P.O. Box 330440, D-28334 Bremen, Germany. aradi@uni-bremen.de.
⁶ Technische Universität Berlin, Institut für Chemie, Theoretische Chemie/Quantenchemie, Sekr. C7, Straße des 17. Juni 135, 10623, Berlin. alexey.arbuznikov@tu-berlin.de.
⁷ McMaster University, Hamilton, Ontario, Canada. ayers@mcmaster.ca.
⁸ Department of Chemistry and Pharmaceutical Sciences, Faculty of Science, Vrije Universiteit, De Boelelaan 1083, 1081HV Amsterdam, The Netherlands. e.j.baerends@vu.nl.
⁹ Scuola Normale Superiore, Piazza dei Cavalieri 7, 56125 Pisa, Italy. vincenzo.barone@sns.it.
¹⁰ Departamento de Química, Centro de Investigación y de Estudios Avanzados (Cinvestav), CDMX, 07360, Mexico. akoster@cinvestav.mx.
¹¹ CERMICS, Ecole des Ponts and Inria Paris, 6 Avenue Blaise Pascal, 77455 Marne-la-Vallée, France. cances@cermics.enpc.fr.
¹² Department of Mechanical and Aerospace Engineering and the Andlinger Center for Energy and the Environment, Princeton University, Princeton, NJ 08544-5263, USA. eac@princeton.edu.
¹³ Department of Chemistry, Indian Institute of Technology, Kharagpur, 721302, India. pkc@chem.iitkgp.ac.in.
¹⁴ Institut Sciences Analytiques, Université Claude Bernard Lyon1, CNRS UMR 5280, 69622 Villeurbanne, France. henry.chermette@univ-lyon1.fr.
¹⁵ Department of Chemistry, Virginia Tech, Blacksburg, VA 24061, USA. crawdad@vt.edu.
¹⁶ Molecular Sciences Software Institute, Blacksburg, VA 24060, USA.
¹⁷ Research Group of General Chemistry (ALGC), Vrije Universiteit Brussel (VUB), Pleinlaan 2, B-1050 Brussels, Belgium. fdeprof@vub.be.
¹⁸ Griffith University, Nathan, Queensland 4111, Australia. j.dobson@griffith.edu.au.
¹⁹ Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, 12489 Berlin, Germany. claudia.draxl@physik.hu-berlin.de.
²⁰ Fritz-Haber-Institut der Max-Planck-Gesellschaft, 14195 Berlin, Germany.
²¹ Beijing Computational Science Research Center (CSRC), 100193 Beijing, China.
²² Shenzhen JL Computational Science and Applied Research Institute, 518110 Shenzhen, China.
²³ Laboratoire de Chimie Quantique, Institut de Chimie, CNRS/Université de Strasbourg, 4 rue Blaise Pascal, 67000 Strasbourg, France. fromagere@unistra.fr.
²⁴ Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile. pfuentea@hotmail.es.
²⁵ 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@uchicago.edu.
²⁶ Pritzker School of Molecular Engineering and Department of Chemistry, The University of Chicago, Chicago, IL, USA. gagalli@uchicago.edu.
²⁷ Institute of Systems and Physical Biology, Shenzhen Bay Laboratory, Shenzhen 518055, China. jiali@jialigao.org.
²⁸ Department of Chemistry, University of Minnesota, Minneapolis, MN 55455, USA.
²⁹ Department of Physics, Durham University, South Road, Durham DH1 3LE, UK. nikitas.gidopoulos@durham.ac.uk.
³⁰ School of Chemistry, University of Sydney, Camperdown NSW 2006, Australia. p.gill@sydney.edu.au.
³¹ 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@vu.nl.
³² Chair of Theoretical Chemistry, University of Erlangen-Nuremberg, Egerlandstrasse 3, 91058 Erlangen, Germany. andreas.goerling@fau.de.
³³ Qld Micro- and Nanotechnology Centre, Griffith University, Gold Coast, Qld 4222, Australia. t.gould@griffith.edu.au.
³⁴ Mulliken Center for Theoretical Chemistry, University of Bonn, Beringstrasse 4, 53115 Bonn, Germany. grimme@thch.uni-bonn.de.
³⁵ Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, DK-5230 Odense M, Denmark. hjj@sdu.dk.
³⁶ Department of Chemistry, Dalhousie University, Halifax, Nova Scotia, B3H 4R2, Canada. erin.johnson@dal.ca.
³⁷ Peter Grünberg Institut PGI-1, Forschungszentrum Jülich, 52425 Jülich, Germany. r.jones@fz-juelich.de.
³⁸ Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth, 76100, Israel. leeor.kronik@weizmann.ac.il.
³⁹ Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA. krylov@usc.edu.
⁴⁰ Department of Chemistry, Tulane University, New Orleans, Louisiana, 70118, USA. mlevy@tulane.edu.
⁴¹ CNRS & CEREMADE, Université Paris-Dauphine, PSL Research University, Place de Lattre de Tassigny, 75016 Paris, France. mathieu.lewin@math.cnrs.fr.
⁴² Research Computing Center, University of North Carolina, Chapel Hill, NC 27599-3420, USA. shubin@email.unc.edu.
⁴³ Department of Chemistry, University of North Carolina, Chapel Hill, NC 27599-3290, USA.
⁴⁴ Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, France. loos@irsamc.ups-tlse.fr.
⁴⁵ Department of Physics, Rutgers University at Newark, 101 Warren Street, Newark, NJ 07102, USA. neepa.maitra@rutgers.edu.
⁴⁶ Max Planck Institut für Kohlenforschung, Kaiser Wilhelm Platz 1, D-45470 Mülheim an der Ruhr, Germany. neese@kofo.mpg.de.
⁴⁷ Departments of Physics and Chemistry, Temple University, Philadelphia, PA 19122, USA. perdew@temple.edu.
⁴⁸ Institute of Physics, Lodz University of Technology, ul. Wolczanska 219, 90-924 Lodz, Poland. pernalk@gmail.com.
⁴⁹ Institut de Chimie Physique, UMR8000, CNRS and Université Paris-Saclay, Bât. 349, Campus d'Orsay, 91405 Orsay, France. pascal.pernot@universite-paris-saclay.fr.
⁵⁰ Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, USA. piecuch@chemistry.msu.edu.
⁵¹ Department of Physics and Astronomy, Michigan State University, East Lansing, Michigan 48824, USA.
⁵² Institut Laue Langevin, 71 avenue des Martyrs, 38000 Grenoble, France. rebolini@ill.fr.
⁵³ Laboratoire des Solides Irradiés, CNRS, CEA/DRF/IRAMIS, École Polytechnique, Institut Polytechnique de Paris, F-91120 Palaiseau, France. Lucia.Reining@polytechnique.fr.
⁵⁴ European Theoretical Spectroscopy Facility.
⁵⁵ Laboratoire de Physique Théorique (UMR 5152), Université de Toulouse, CNRS, UPS, France. pina.romaniello@irsamc.ups-tlse.fr.
⁵⁶ Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA. aruzsinszky@temple.edu.
⁵⁷ 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@ucalgary.ca.
⁵⁸ 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@fhi-berlin.mpg.de.
⁵⁹ Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Auckland, 0632 Auckland, New Zealand. peter.schwerdtfeger@gmail.com.
⁶⁰ Department of Chemistry, The University of Western Ontario, London, Ontario N6A 5B7, Canada. vstarove@uwo.ca.
⁶¹ Department of Physics and Engineering Physics, Tulane University, New Orleans, LA 70118, USA. jsun@tulane.edu.
⁶² Department of Chemistry, Durham University, South Road, Durham, DH1 3LE, UK. d.j.tozer@durham.ac.uk.
⁶³ Quantum Theory Project, Deptartment of Physics, University of Florida, Gainesville, FL 32611, USA. trickey@qtp.ufl.edu.
⁶⁴ Department of Physics and Astronomy, University of Missouri, Columbia, MO 65211, USA. ullrichc@missouri.edu.
⁶⁵ Department of Physics, University of Missouri, Columbia, MO 65203, USA. vignaleg@missouri.edu.
⁶⁶ Department of Physical Chemistry, Université de Genève, 30 Quai Ernest-Ansermet, 1211 Genève, Switzerland. tomasz.wesolowski@unige.ch.
⁶⁷ 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@fudan.edu.cn.
⁶⁸ Department of Chemistry and Physics, Duke University, Durham, NC 27516, USA. weitao.yang@duke.edu.

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.

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

Authors

Affiliations

Abstract

Publication types

MeSH terms

Grants and funding