Now showing items 1-8 of 8

    • Challenges in large scale quantum mechanical calculations 

      Ratcliff, Laura E.; Mohr, Stephan; Huhs, Georg; Deutsch, Thierry; Masella, Michel; Genovese, Luigi (Wiley, 2017-02)
      Article
      Open Access
      During the past decades, quantum mechanical methods have undergone an amazing transition from pioneering investigations of experts into a wide range of practical applications, made by a vast community of researchers. First ...
    • Impact of Vacancies on Diffusive and Pseudodiffusive Electronic Transport in Graphene 

      Cresti, Alessandro; Louvet, Thibaud; Ortmann, Frank; van Tuan, Dinh; Lenarczyk, Pawel; Huhs, Georg; Roche, Stephan (MDPI, 2013-04-08)
      Article
      Open Access
      We present a survey of the effect of vacancies on quantum transport in graphene, exploring conduction regimes ranging from tunnelling to intrinsic transport phenomena. Vacancies, with density up to 2%, are distributed at ...
    • 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 ...
    • 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 ...
    • Unconventional Current Scaling and Edge Effects for Charge Transport through Molecular Clusters 

      Obersteiner, Veronika; Huhs, Georg; Papior, Nick; Zojer, Egbert (2017-10-18)
      Open Access
      Metal–molecule–metal junctions are the key components of molecular electronics circuits. Gaining a microscopic understanding of their conducting properties is central to advancing the field. In the present contribution, ...