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The CECAM electronic structure library and the modular software development paradigm.
Oliveira, Micael J T; Papior, Nick; Pouillon, Yann; Blum, Volker; Artacho, Emilio; Caliste, Damien; Corsetti, Fabiano; de Gironcoli, Stefano; Elena, Alin M; García, Alberto; García-Suárez, Víctor M; Genovese, Luigi; Huhn, William P; Huhs, Georg; Kokott, Sebastian; Küçükbenli, Emine; Larsen, Ask H; Lazzaro, Alfio; Lebedeva, Irina V; Li, Yingzhou; López-Durán, David; López-Tarifa, Pablo; Lüders, Martin; Marques, Miguel A L; Minar, Jan; Mohr, Stephan; Mostofi, Arash A; O'Cais, Alan; Payne, Mike C; Ruh, Thomas; Smith, Daniel G A; Soler, José M; Strubbe, David A; Tancogne-Dejean, Nicolas; Tildesley, Dominic; Torrent, Marc; Yu, Victor Wen-Zhe.
Afiliación
  • Oliveira MJT; Max Planck Institute for the Structure and Dynamics of Matter, D-22761 Hamburg, Germany.
  • Papior N; DTU Computing Center, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark.
  • Pouillon Y; Departamento CITIMAC, Universidad de Cantabria, Santander, Spain.
  • Blum V; Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA.
  • Artacho E; CIC Nanogune BRTA and DIPC, 20018 San Sebastián, Spain.
  • Caliste D; Department of Physics, IRIG, Univ. Grenoble Alpes and CEA, F-38000 Grenoble, France.
  • Corsetti F; Departments of Materials and Physics, and the Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, London SW7 2AZ, United Kingdom.
  • de Gironcoli S; Scuola Internazionale Superiore di Studi Avanzati, 34136 Trieste, Italy.
  • Elena AM; Scientific Computing Department, Daresbury Laboratory, Warrington WA4 4AD, United Kingdom.
  • García A; Institut de Ciència de Materials de Barcelona (ICMAB-CSIC), Bellaterra E-08193, Spain.
  • García-Suárez VM; Departamento de Física, Universidad de Oviedo & CINN, 33007 Oviedo, Spain.
  • Genovese L; Department of Physics, IRIG, Univ. Grenoble Alpes and CEA, F-38000 Grenoble, France.
  • Huhn WP; Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA.
  • Huhs G; Barcelona Supercomputing Center (BSC), 08034 Barcelona, Spain.
  • Kokott S; Fritz Haber Institut, 14195 Berlin, Germany.
  • Küçükbenli E; Scuola Internazionale Superiore di Studi Avanzati, 34136 Trieste, Italy.
  • Larsen AH; Simune Atomistics, 20018 San Sebastián, Spain.
  • Lazzaro A; Department of Chemistry, University of Zürich, CH-8057 Zürich, Switzerland.
  • Lebedeva IV; CIC Nanogune BRTA, 20018 San Sebastián, Spain.
  • Li Y; Department of Mathematics, Duke University, Durham, North Carolina 27708-0320, USA.
  • López-Durán D; CIC Nanogune BRTA, 20018 San Sebastián, Spain.
  • López-Tarifa P; Centro de Física de Materiales, Centro Mixto CSIC-UPV/EHU, 20018 San Sebastián, Spain.
  • Lüders M; Max Planck Institute for the Structure and Dynamics of Matter, D-22761 Hamburg, Germany.
  • Marques MAL; Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, 06120 Halle (Saale), Germany.
  • Minar J; New Technologies Research Centre, University of West Bohemia, 301 00 Plzen, Czech Republic.
  • Mohr S; Barcelona Supercomputing Center (BSC), 08034 Barcelona, Spain.
  • Mostofi AA; Departments of Materials and Physics, and the Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, London SW7 2AZ, United Kingdom.
  • O'Cais A; Institute for Advanced Simulation (IAS), Jülich Supercomputing Centre (JSC), Forschungszentrum Jülich GmbH, 52425 Jülich, Germany.
  • Payne MC; Theory of Condensed Matter, Cavendish Laboratory, University of Cambridge, Cambridge CB3 0HE, United Kingdom.
  • Ruh T; Institute of Materials Chemistry, TU Wien, 1060 Vienna, Austria.
  • Smith DGA; Molecular Sciences Software Institute, Blacksburg, Virginia 24060, USA.
  • Soler JM; Departamento e Instituto de Física de la Materia Condensada (IFIMAC), Universidad Autónoma de Madrid, 28049 Madrid, Spain.
  • Strubbe DA; Department of Physics, University of California, Merced, California 95343, USA.
  • Tancogne-Dejean N; Max Planck Institute for the Structure and Dynamics of Matter, D-22761 Hamburg, Germany.
  • Tildesley D; School of Chemistry, University of Southampton, Southampton SO17 1BJ, United Kingdom.
  • Torrent M; CEA, DAM, DIF, F-91297 Arpajon, France.
  • Yu VW; Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA.
J Chem Phys ; 153(2): 024117, 2020 Jul 14.
Article en En | MEDLINE | ID: mdl-32668924
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Chem Phys Año: 2020 Tipo del documento: Article País de afiliación: Alemania Pais de publicación: Estados Unidos
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Chem Phys Año: 2020 Tipo del documento: Article País de afiliación: Alemania Pais de publicación: Estados Unidos