• Challenges in large scale quantum mechanical calculations 

    Ratcliff, Laura E.; Mohr, Stephan; Huhs, Georg; Deutsch, Thierry; Masella, Michel; Genovese, Luigi (Wiley, 2017-02)
    Article
    Accés obert
    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
    Accés obert
    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
    Accés obert
    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 ...
  • 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)
    Altres
    Accés obert
    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
    Accés obert
    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)
    Accés obert
    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, ...