Now showing items 1-3 of 3

    • 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; Gironcoli, Stefano, de; 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; Wen-zhe Yu, Victor (AIP Publishing, 2020-07-13)
      Article
      Open Access
      First-principles electronic structure calculations are now accessible to a very large community of users across many disciplines, thanks to many successful software packages, some of which are described in this special ...
    • Towards a Common Format for Computational Material Science Data 

      Ghiringhelli, Luca M.; Carbogno, Christian; Levchenko, Sergey; Mohamed, Fawzi; Huhs, Georg; Lüders, Martin; Oliveira, Micael; Scheffler, Matthias (2016-07-16)
      Other
      Open Access
      Information and data exchange is an important aspect of scientific progress. In computational materials science, a prerequisite for smooth data exchange is standardization, which means using agreed conventions for, e.g., ...
    • Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats 

      Ghiringhelli, Luca M.; Carbogno, Christian; Levchenko, Sergey; Mohamed, Fawzi; Huhs, Georg; Lüders, Martin; Oliveira, Micael; Scheffler, Matthias (Nature Publishing Group, 2017-11-06)
      Article
      Open Access
      With big-data driven materials research, the new paradigm of materials science, sharing and wide accessibility of data are becoming crucial aspects. Obviously, a prerequisite for data exchange and big-data analytics is ...