Now showing items 1-3 of 3

    • SIESTA-PEXSI: Massively parallel method for efficient and accurate ab initio materials simulation 

      Lin, Lin; García, Alberto; Huhs, Georg; Yang, Chao (IOP Publishing, 2014-06-10)
      Article
      Open Access
      We describe a scheme for efficient large-scale electronic-structure calculations based on the combination of the pole expansion and selected inversion (PEXSI) technique with the SIESTA method, which uses numerical atomic ...
    • Siesta: Recent developments and applications 

      García, Alberto; Papior, Nick; Akhtar, Arsalan; Artacho, Emilio; Blum, Volker; Bosoni, Emanuele; Brandimarte, Pedro; Brandbyge, Mads; Cerdá, Jorge I.; Corsetti, Fabiano; Cuadrado, Ramón; Dikan, Vladimir; Ferrer, Jaime; Gale, Julian; García Fernández, Pablo; García Suárez, Víctor Manuel; García, Sandra; Huhs, Georg; Illera, Sergio; Korytár, Richard; Koval, Peter; Lebedeva, Irina; Lin, Lin; López Tarifa, Pablo; Mayo, Sara G.; Mohr, Stephan; Ordejón, Pablo; Postnikov, Andrei; Pouillon, Yann; Pruneda, Miguel; Robles, Roberto; Sánchez Portal, Daniel; Soler, Jose M.; Ullah, Raffi; Wen-zhe Yu, Víctor; Junquera, Javier (AIP Publishing, 2020)
      Article
      Open Access
      A review of the present status, recent enhancements, and applicability of the Siesta program is presented. Since its debut in the mid-1990s, Siesta's flexibility, efficiency, and free distribution have given advanced ...
    • 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 ...