Your browser doesn't support javascript.
loading
Reproducibility in density functional theory calculations of solids.
Lejaeghere, Kurt; Bihlmayer, Gustav; Björkman, Torbjörn; Blaha, Peter; Blügel, Stefan; Blum, Volker; Caliste, Damien; Castelli, Ivano E; Clark, Stewart J; Dal Corso, Andrea; de Gironcoli, Stefano; Deutsch, Thierry; Dewhurst, John Kay; Di Marco, Igor; Draxl, Claudia; Dulak, Marcin; Eriksson, Olle; Flores-Livas, José A; Garrity, Kevin F; Genovese, Luigi; Giannozzi, Paolo; Giantomassi, Matteo; Goedecker, Stefan; Gonze, Xavier; Grånäs, Oscar; Gross, E K U; Gulans, Andris; Gygi, François; Hamann, D R; Hasnip, Phil J; Holzwarth, N A W; Iusan, Diana; Jochym, Dominik B; Jollet, François; Jones, Daniel; Kresse, Georg; Koepernik, Klaus; Küçükbenli, Emine; Kvashnin, Yaroslav O; Locht, Inka L M; Lubeck, Sven; Marsman, Martijn; Marzari, Nicola; Nitzsche, Ulrike; Nordström, Lars; Ozaki, Taisuke; Paulatto, Lorenzo; Pickard, Chris J; Poelmans, Ward; Probert, Matt I J.
Afiliação
  • Lejaeghere K; Center for Molecular Modeling, Ghent University, Technologiepark 903, BE-9052 Zwijnaarde, Belgium.
  • Bihlmayer G; Peter Grünberg Institute and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA (Jülich Aachen Research Alliance), D-52425 Jülich, Germany.
  • Björkman T; Department of Physics, Åbo Akademi, FI-20500 Turku, Finland. Centre of Excellence in Computational Nanoscience (COMP) and Department of Applied Physics, Aalto University School of Science, Post Office Box 11100, FI-00076 Aalto, Finland.
  • Blaha P; Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria.
  • Blügel S; Peter Grünberg Institute and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA (Jülich Aachen Research Alliance), D-52425 Jülich, Germany.
  • Blum V; Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC 27708, USA.
  • Caliste D; Université Grenoble Alpes, Institut Nanosciences et Cryogénie-Modeling and Material Exploration Department (INAC-MEM), Laboratoire de Simulation Atomistique (L_Sim), F-38042 Grenoble, France. Commissariat à l'Énergie Atomique et aux Énergies Alternatives (CEA), INAC-MEM, L_Sim, F-38054 Grenoble, Fra
  • Castelli IE; 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.
  • Clark SJ; Department of Physics, University of Durham, Durham DH1 3LE, UK.
  • Dal Corso A; 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.
  • de Gironcoli S; 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.
  • Deutsch T; Université Grenoble Alpes, Institut Nanosciences et Cryogénie-Modeling and Material Exploration Department (INAC-MEM), Laboratoire de Simulation Atomistique (L_Sim), F-38042 Grenoble, France. Commissariat à l'Énergie Atomique et aux Énergies Alternatives (CEA), INAC-MEM, L_Sim, F-38054 Grenoble, Fra
  • Dewhurst JK; Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany.
  • Di Marco I; Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Post Office Box 516, SE-75120 Uppsala, Sweden.
  • Draxl C; Institut für Physik and Integrative Research Institute for the Sciences (IRIS)-Adlershof, Humboldt-Universität zu Berlin, Zum Großen Windkanal 6, D-12489 Berlin, Germany. Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany.
  • Dulak M; Center for Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark.
  • Eriksson O; Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Post Office Box 516, SE-75120 Uppsala, Sweden.
  • Flores-Livas JA; Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany.
  • Garrity KF; Material Measurement Laboratory, National Institute of Standards and Technology, 100 Bureau Drive, Stop 8553, Gaithersburg, MD 20899, USA.
  • Genovese L; Université Grenoble Alpes, Institut Nanosciences et Cryogénie-Modeling and Material Exploration Department (INAC-MEM), Laboratoire de Simulation Atomistique (L_Sim), F-38042 Grenoble, France. Commissariat à l'Énergie Atomique et aux Énergies Alternatives (CEA), INAC-MEM, L_Sim, F-38054 Grenoble, Fra
  • Giannozzi P; Department of Mathematics, Computer Science, and Physics, University of Udine, Via delle Scienze 206, I-33100 Udine, Italy.
  • Giantomassi M; Institute of Condensed Matter and Nanosciences-Nanoscopic Physics (NAPS), Université Catholique de Louvain, Chemin des Étoiles 8, BE-1348 Louvain-la-Neuve, Belgium.
  • Goedecker S; Institut für Physik, Universität Basel, Klingelbergstrasse 82, CH-4056 Basel, Switzerland.
  • Gonze X; Institute of Condensed Matter and Nanosciences-Nanoscopic Physics (NAPS), Université Catholique de Louvain, Chemin des Étoiles 8, BE-1348 Louvain-la-Neuve, Belgium.
  • Grånäs O; Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Post Office Box 516, SE-75120 Uppsala, Sweden. School of Engineering and Applied Sciences, Harvard University, Cambridge, MA 02138, USA.
  • Gross EK; Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany.
  • Gulans A; Institut für Physik and Integrative Research Institute for the Sciences (IRIS)-Adlershof, Humboldt-Universität zu Berlin, Zum Großen Windkanal 6, D-12489 Berlin, Germany. Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany.
  • Gygi F; Department of Computer Science, University of California-Davis, Davis, CA 95616, USA.
  • Hamann DR; Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854-8019, USA. Mat-Sim Research, Post Office Box 742, Murray Hill, NJ 07974, USA.
  • Hasnip PJ; Department of Physics, University of York, Heslington, York YO10 5DD, UK.
  • Holzwarth NA; Department of Physics, Wake Forest University, Winston-Salem, NC 27109, USA.
  • Iusan D; Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Post Office Box 516, SE-75120 Uppsala, Sweden.
  • Jochym DB; Scientific Computing Department, Science and Technology Facilities Council, Rutherford Appleton Laboratory, Didcot OX11 0QX, UK.
  • Jollet F; CEA, DAM, DIF, F-91297 Arpajon, France.
  • Jones D; Department of Materials, University of Oxford, 16 Parks Road, Oxford OX1 3PH, UK.
  • Kresse G; Faculty of Physics and Center for Computational Materials Science, University of Vienna, Sensengasse 8/12, A-1090 Vienna, Austria.
  • Koepernik K; Leibniz­Institut für Festkörper- und Werkstoffforschung (IFW) Dresden, Post Office Box 270 116, D-01171 Dresden, Germany. Dresden Center for Computational Materials Science (DCMS), Technische Universität Dresden, D-01069 Dresden, Germany.
  • Küçükbenli E; 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. International School for Advanced Studies (SISSA) and DEMOCRITOS, Consiglio Nazionale delle Rice
  • Kvashnin YO; Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Post Office Box 516, SE-75120 Uppsala, Sweden.
  • Locht IL; Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Post Office Box 516, SE-75120 Uppsala, Sweden. Institute for Molecules and Materials, Radboud University, Heyendaalseweg 135, 6525 AJ Nijmegen, Netherlands.
  • Lubeck S; Institut für Physik and Integrative Research Institute for the Sciences (IRIS)-Adlershof, Humboldt-Universität zu Berlin, Zum Großen Windkanal 6, D-12489 Berlin, Germany.
  • Marsman M; Faculty of Physics and Center for Computational Materials Science, University of Vienna, Sensengasse 8/12, A-1090 Vienna, Austria.
  • Marzari N; 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.
  • Nitzsche U; Leibniz­Institut für Festkörper- und Werkstoffforschung (IFW) Dresden, Post Office Box 270 116, D-01171 Dresden, Germany.
  • Nordström L; Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Post Office Box 516, SE-75120 Uppsala, Sweden.
  • Ozaki T; Institute for Solid State Physics, The University of Tokyo, Kashiwa 277-8581, Japan.
  • Paulatto L; 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
  • Pickard CJ; Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS, UK.
  • Poelmans W; Center for Molecular Modeling, Ghent University, Technologiepark 903, BE-9052 Zwijnaarde, Belgium. High Performance Computing Unit, Ghent University, Krijgslaan 281 S9, BE-9000 Ghent, Belgium.
  • Probert MI; Department of Physics, University of York, Heslington, York YO10 5DD, UK.
Science ; 351(6280): aad3000, 2016 Mar 25.
Article em En | MEDLINE | ID: mdl-27013736
Texto completo
Imprimir
XML
PubMed Links
Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2016 Tipo de documento: Article
Texto completo
Imprimir
XML
PubMed Links
Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2016 Tipo de documento: Article