Reproducibility in density functional theory calculations of solids

DOI Web Site 被引用文献38件
  • Kurt Lejaeghere
    Center for Molecular Modeling, Ghent University, Technologiepark 903, BE-9052 Zwijnaarde, Belgium.
  • Gustav Bihlmayer
    Peter Grünberg Institute and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA (Jülich Aachen Research Alliance), D-52425 Jülich, Germany.
  • Torbjörn Björkman
    Department of Physics, Åbo Akademi, FI-20500 Turku, Finland.
  • Peter Blaha
    Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria.
  • Stefan Blügel
    Peter Grünberg Institute and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA (Jülich Aachen Research Alliance), D-52425 Jülich, Germany.
  • Volker Blum
    Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC 27708, USA.
  • Damien Caliste
    Université Grenoble Alpes, Institut Nanosciences et Cryogénie–Modeling and Material Exploration Department (INAC-MEM), Laboratoire de Simulation Atomistique (L_Sim), F-38042 Grenoble, France.
  • Ivano E. Castelli
    Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland.
  • Stewart J. Clark
    Department of Physics, University of Durham, Durham DH1 3LE, UK.
  • Andrea Dal Corso
    International School for Advanced Studies (SISSA) and DEMOCRITOS, Consiglio Nazionale delle Ricerche–Istituto Officina dei Materiali (CNR-IOM), Via Bonomea 265, I-34136 Trieste, Italy.
  • Stefano de Gironcoli
    International School for Advanced Studies (SISSA) and DEMOCRITOS, Consiglio Nazionale delle Ricerche–Istituto Officina dei Materiali (CNR-IOM), Via Bonomea 265, I-34136 Trieste, Italy.
  • Thierry Deutsch
    Université Grenoble Alpes, Institut Nanosciences et Cryogénie–Modeling and Material Exploration Department (INAC-MEM), Laboratoire de Simulation Atomistique (L_Sim), F-38042 Grenoble, France.
  • John Kay Dewhurst
    Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany.
  • Igor Di Marco
    Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Post Office Box 516, SE-75120 Uppsala, Sweden.
  • Claudia Draxl
    Institut für Physik and Integrative Research Institute for the Sciences (IRIS)–Adlershof, Humboldt-Universität zu Berlin, Zum Großen Windkanal 6, D-12489 Berlin, Germany.
  • Marcin Dułak
    Center for Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark.
  • Olle Eriksson
    Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Post Office Box 516, SE-75120 Uppsala, Sweden.
  • José A. Flores-Livas
    Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany.
  • Kevin F. Garrity
    Material Measurement Laboratory, National Institute of Standards and Technology, 100 Bureau Drive, Stop 8553, Gaithersburg, MD 20899, USA.
  • Luigi Genovese
    Université Grenoble Alpes, Institut Nanosciences et Cryogénie–Modeling and Material Exploration Department (INAC-MEM), Laboratoire de Simulation Atomistique (L_Sim), F-38042 Grenoble, France.
  • Paolo Giannozzi
    Department of Mathematics, Computer Science, and Physics, University of Udine, Via delle Scienze 206, I-33100 Udine, Italy.
  • Matteo Giantomassi
    Institute of Condensed Matter and Nanosciences–Nanoscopic Physics (NAPS), Université Catholique de Louvain, Chemin des Étoiles 8, BE-1348 Louvain-la-Neuve, Belgium.
  • Stefan Goedecker
    Institut für Physik, Universität Basel, Klingelbergstrasse 82, CH-4056 Basel, Switzerland.
  • Xavier Gonze
    Institute of Condensed Matter and Nanosciences–Nanoscopic Physics (NAPS), Université Catholique de Louvain, Chemin des Étoiles 8, BE-1348 Louvain-la-Neuve, Belgium.
  • Oscar Grånäs
    Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Post Office Box 516, SE-75120 Uppsala, Sweden.
  • E. K. U. Gross
    Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany.
  • Andris Gulans
    Institut für Physik and Integrative Research Institute for the Sciences (IRIS)–Adlershof, Humboldt-Universität zu Berlin, Zum Großen Windkanal 6, D-12489 Berlin, Germany.
  • François Gygi
    Department of Computer Science, University of California–Davis, Davis, CA 95616, USA.
  • D. R. Hamann
    Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854-8019, USA.
  • Phil J. Hasnip
    Department of Physics, University of York, Heslington, York YO10 5DD, UK.
  • N. A. W. Holzwarth
    Department of Physics, Wake Forest University, Winston-Salem, NC 27109, USA.
  • Diana Iuşan
    Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Post Office Box 516, SE-75120 Uppsala, Sweden.
  • Dominik B. Jochym
    Scientific Computing Department, Science and Technology Facilities Council, Rutherford Appleton Laboratory, Didcot OX11 0QX, UK.
  • François Jollet
    CEA, DAM, DIF, F-91297 Arpajon, France.
  • Daniel Jones
    Department of Materials, University of Oxford, 16 Parks Road, Oxford OX1 3PH, UK.
  • Georg Kresse
    Faculty of Physics and Center for Computational Materials Science, University of Vienna, Sensengasse 8/12, A-1090 Vienna, Austria.
  • Klaus Koepernik
    Leibniz‑Institut für Festkörper- und Werkstoffforschung (IFW) Dresden, Post Office Box 270 116, D-01171 Dresden, Germany.
  • Emine Küçükbenli
    Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland.
  • Yaroslav O. Kvashnin
    Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Post Office Box 516, SE-75120 Uppsala, Sweden.
  • Inka L. M. Locht
    Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Post Office Box 516, SE-75120 Uppsala, Sweden.
  • Sven Lubeck
    Institut für Physik and Integrative Research Institute for the Sciences (IRIS)–Adlershof, Humboldt-Universität zu Berlin, Zum Großen Windkanal 6, D-12489 Berlin, Germany.
  • Martijn Marsman
    Faculty of Physics and Center for Computational Materials Science, University of Vienna, Sensengasse 8/12, A-1090 Vienna, Austria.
  • Nicola Marzari
    Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland.
  • Ulrike Nitzsche
    Leibniz‑Institut für Festkörper- und Werkstoffforschung (IFW) Dresden, Post Office Box 270 116, D-01171 Dresden, Germany.
  • Lars Nordström
    Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Post Office Box 516, SE-75120 Uppsala, Sweden.
  • Taisuke Ozaki
    Institute for Solid State Physics, The University of Tokyo, Kashiwa 277-8581, Japan.
  • Lorenzo Paulatto
    Institut de Minéralogie, de Physique des Matériaux, et de Cosmochimie (IMPMC), Sorbonne Universités–Pierre and Marie Curie University Paris 06, Centre National de la Recherche Scientifique (CNRS) Unité Mixte de Recherche (UMR) 7590, Muséum National d’Histoire Naturelle, Institut de Recherche pour le Développement (IRD) Unité de Recherche 206, 4 Place Jussieu, F-75005 Paris, France.
  • Chris J. Pickard
    Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS, UK.
  • Ward Poelmans
    Center for Molecular Modeling, Ghent University, Technologiepark 903, BE-9052 Zwijnaarde, Belgium.
  • Matt I. J. Probert
    Department of Physics, University of York, Heslington, York YO10 5DD, UK.
  • Keith Refson
    Department of Physics, Royal Holloway, University of London, Egham TW20 0EX, UK.
  • Manuel Richter
    Leibniz‑Institut für Festkörper- und Werkstoffforschung (IFW) Dresden, Post Office Box 270 116, D-01171 Dresden, Germany.
  • Gian-Marco Rignanese
    Institute of Condensed Matter and Nanosciences–Nanoscopic Physics (NAPS), Université Catholique de Louvain, Chemin des Étoiles 8, BE-1348 Louvain-la-Neuve, Belgium.
  • Santanu Saha
    Institut für Physik, Universität Basel, Klingelbergstrasse 82, CH-4056 Basel, Switzerland.
  • Matthias Scheffler
    Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany.
  • Martin Schlipf
    Department of Computer Science, University of California–Davis, Davis, CA 95616, USA.
  • Karlheinz Schwarz
    Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria.
  • Sangeeta Sharma
    Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany.
  • Francesca Tavazza
    Material Measurement Laboratory, National Institute of Standards and Technology, 100 Bureau Drive, Stop 8553, Gaithersburg, MD 20899, USA.
  • Patrik Thunström
    Institute for Solid State Physics, Vienna University of Technology, A-1040 Vienna, Austria.
  • Alexandre Tkatchenko
    Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany.
  • Marc Torrent
    CEA, DAM, DIF, F-91297 Arpajon, France.
  • David Vanderbilt
    Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854-8019, USA.
  • Michiel J. van Setten
    Institute of Condensed Matter and Nanosciences–Nanoscopic Physics (NAPS), Université Catholique de Louvain, Chemin des Étoiles 8, BE-1348 Louvain-la-Neuve, Belgium.
  • Veronique Van Speybroeck
    Center for Molecular Modeling, Ghent University, Technologiepark 903, BE-9052 Zwijnaarde, Belgium.
  • John M. Wills
    Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA.
  • Jonathan R. Yates
    Department of Materials, University of Oxford, 16 Parks Road, Oxford OX1 3PH, UK.
  • Guo-Xu Zhang
    Institute of Theoretical and Simulational Chemistry, School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin 150001, People’s Republic of China.
  • Stefaan Cottenier
    Center for Molecular Modeling, Ghent University, Technologiepark 903, BE-9052 Zwijnaarde, Belgium.

抄録

<jats:title>A comparison of DFT methods</jats:title> <jats:p> Density functional theory (DFT) is now routinely used for simulating material properties. Many software packages are available, which makes it challenging to know which are the best to use for a specific calculation. Lejaeghere <jats:italic>et al.</jats:italic> compared the calculated values for the equation of states for 71 elemental crystals from 15 different widely used DFT codes employing 40 different potentials (see the Perspective by Skylaris). Although there were variations in the calculated values, most recent codes and methods converged toward a single value, with errors comparable to those of experiment. </jats:p> <jats:p> <jats:italic>Science</jats:italic> , this issue p. <jats:related-article xmlns:xlink="http://www.w3.org/1999/xlink" ext-link-type="doi" related-article-type="in-this-issue" xlink:href="10.1126/science.aad3000">10.1126/science.aad3000</jats:related-article> ; see also p. <jats:related-article xmlns:xlink="http://www.w3.org/1999/xlink" ext-link-type="doi" issue="6280" page="1394" related-article-type="in-this-issue" vol="351" xlink:href="10.1126/science.aaf3412">1394</jats:related-article> </jats:p>

収録刊行物

  • Science

    Science 351 (6280), aad3000-, 2016-03-25

    American Association for the Advancement of Science (AAAS)

被引用文献 (38)*注記

もっと見る

詳細情報 詳細情報について

問題の指摘

ページトップへ