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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; Galli, Giulia; Gao, Jiali; Geerlings, Paul; Gidopoulos, Nikitas; Gill, Peter M W; Gori-Giorgi, Paola; Görling, Andreas; Gould, Tim; Grimme, Stefan; Gritsenko, Oleg; 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.
Affiliation
  • Teale AM; School of Chemistry, University of Nottingham, University Park, Nottingham, NG7 2RD, UK. andrew.teale@nottingham.ac.uk.
  • Helgaker T; 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.
  • Savin A; Laboratoire de Chimie Théorique, CNRS and Sorbonne University, 4 Place Jussieu, CEDEX 05, 75252 Paris, France. andreas.savin@lct.jussieu.fr.
  • Adamo C; 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.
  • Aradi B; Bremen Center for Computational Materials Science, University of Bremen, P.O. Box 330440, D-28334 Bremen, Germany. aradi@uni-bremen.de.
  • Arbuznikov AV; Technische Universität Berlin, Institut für Chemie, Theoretische Chemie/Quantenchemie, Sekr. C7, Straße des 17. Juni 135, 10623, Berlin. alexey.arbuznikov@tu-berlin.de.
  • Ayers PW; McMaster University, Hamilton, Ontario, Canada. ayers@mcmaster.ca.
  • Baerends EJ; Department of Chemistry and Pharmaceutical Sciences, Faculty of Science, Vrije Universiteit, De Boelelaan 1083, 1081HV Amsterdam, The Netherlands. e.j.baerends@vu.nl.
  • Barone V; Scuola Normale Superiore, Piazza dei Cavalieri 7, 56125 Pisa, Italy. vincenzo.barone@sns.it.
  • Calaminici P; Departamento de Química, Centro de Investigación y de Estudios Avanzados (Cinvestav), CDMX, 07360, Mexico. akoster@cinvestav.mx.
  • Cancès E; CERMICS, Ecole des Ponts and Inria Paris, 6 Avenue Blaise Pascal, 77455 Marne-la-Vallée, France. cances@cermics.enpc.fr.
  • Carter EA; 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.
  • Chattaraj PK; Department of Chemistry, Indian Institute of Technology, Kharagpur, 721302, India. pkc@chem.iitkgp.ac.in.
  • Chermette H; Institut Sciences Analytiques, Université Claude Bernard Lyon1, CNRS UMR 5280, 69622 Villeurbanne, France. henry.chermette@univ-lyon1.fr.
  • Ciofini I; 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.
  • Crawford TD; Department of Chemistry, Virginia Tech, Blacksburg, VA 24061, USA. crawdad@vt.edu.
  • De Proft F; Molecular Sciences Software Institute, Blacksburg, VA 24060, USA.
  • Dobson JF; Research Group of General Chemistry (ALGC), Vrije Universiteit Brussel (VUB), Pleinlaan 2, B-1050 Brussels, Belgium. fdeprof@vub.be.
  • Draxl C; Griffith University, Nathan, Queensland 4111, Australia. j.dobson@griffith.edu.au.
  • Frauenheim T; Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, 12489 Berlin, Germany. claudia.draxl@physik.hu-berlin.de.
  • Fromager E; Fritz-Haber-Institut der Max-Planck-Gesellschaft, 14195 Berlin, Germany.
  • Fuentealba P; Bremen Center for Computational Materials Science, University of Bremen, P.O. Box 330440, D-28334 Bremen, Germany. aradi@uni-bremen.de.
  • Gagliardi L; Beijing Computational Science Research Center (CSRC), 100193 Beijing, China.
  • Galli G; Shenzhen JL Computational Science and Applied Research Institute, 518110 Shenzhen, China.
  • Gao J; Laboratoire de Chimie Quantique, Institut de Chimie, CNRS/Université de Strasbourg, 4 rue Blaise Pascal, 67000 Strasbourg, France. fromagere@unistra.fr.
  • Geerlings P; Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile. pfuentea@hotmail.es.
  • Gidopoulos N; 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.
  • Gill PMW; Pritzker School of Molecular Engineering and Department of Chemistry, The University of Chicago, Chicago, IL, USA. gagalli@uchicago.edu.
  • Gori-Giorgi P; Institute of Systems and Physical Biology, Shenzhen Bay Laboratory, Shenzhen 518055, China. jiali@jialigao.org.
  • Görling A; Department of Chemistry, University of Minnesota, Minneapolis, MN 55455, USA.
  • Gould T; Research Group of General Chemistry (ALGC), Vrije Universiteit Brussel (VUB), Pleinlaan 2, B-1050 Brussels, Belgium. fdeprof@vub.be.
  • Grimme S; Department of Physics, Durham University, South Road, Durham DH1 3LE, UK. nikitas.gidopoulos@durham.ac.uk.
  • Gritsenko O; School of Chemistry, University of Sydney, Camperdown NSW 2006, Australia. p.gill@sydney.edu.au.
  • Jensen HJA; 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.
  • Johnson ER; Chair of Theoretical Chemistry, University of Erlangen-Nuremberg, Egerlandstrasse 3, 91058 Erlangen, Germany. andreas.goerling@fau.de.
  • Jones RO; Qld Micro- and Nanotechnology Centre, Griffith University, Gold Coast, Qld 4222, Australia. t.gould@griffith.edu.au.
  • Kaupp M; Mulliken Center for Theoretical Chemistry, University of Bonn, Beringstrasse 4, 53115 Bonn, Germany. grimme@thch.uni-bonn.de.
  • Köster AM; 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.
  • Kronik L; Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, DK-5230 Odense M, Denmark. hjj@sdu.dk.
  • Krylov AI; Department of Chemistry, Dalhousie University, Halifax, Nova Scotia, B3H 4R2, Canada. erin.johnson@dal.ca.
  • Kvaal S; Peter Grünberg Institut PGI-1, Forschungszentrum Jülich, 52425 Jülich, Germany. r.jones@fz-juelich.de.
  • Laestadius A; Technische Universität Berlin, Institut für Chemie, Theoretische Chemie/Quantenchemie, Sekr. C7, Straße des 17. Juni 135, 10623, Berlin. alexey.arbuznikov@tu-berlin.de.
  • Levy M; Departamento de Química, Centro de Investigación y de Estudios Avanzados (Cinvestav), CDMX, 07360, Mexico. akoster@cinvestav.mx.
  • Lewin M; Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth, 76100, Israel. leeor.kronik@weizmann.ac.il.
  • Liu S; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA. krylov@usc.edu.
  • Loos PF; 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.
  • Maitra NT; 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.
  • Neese F; Department of Chemistry, Tulane University, New Orleans, Louisiana, 70118, USA. mlevy@tulane.edu.
  • Perdew JP; CNRS & CEREMADE, Université Paris-Dauphine, PSL Research University, Place de Lattre de Tassigny, 75016 Paris, France. mathieu.lewin@math.cnrs.fr.
  • Pernal K; Research Computing Center, University of North Carolina, Chapel Hill, NC 27599-3420, USA. shubin@email.unc.edu.
Phys Chem Chem Phys ; 24(47): 28700-28781, 2022 Dec 07.
Article in En | MEDLINE | ID: mdl-36269074
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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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Materials Science Limits: Humans Language: En Journal: Phys Chem Chem Phys Journal subject: BIOFISICA / QUIMICA Year: 2022 Document type: Article Affiliation country: Reino Unido
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Materials Science Limits: Humans Language: En Journal: Phys Chem Chem Phys Journal subject: BIOFISICA / QUIMICA Year: 2022 Document type: Article Affiliation country: Reino Unido