Now showing items 1-8 of 8

    • A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices 

      Lass, Michael; Mohr, Stephan; Wiebeler, Hendrik; Kühne, Thomas D.; Plessl, Christian (Association for Computing Machinery (ACM), 2018-07)
      Conference lecture
      Open Access
      We present the submatrix method, a highly parallelizable method for the approximate calculation of inverse p-th roots of large sparse symmetric matrices which are required in different scientific applications. Following ...
    • 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 ...
    • Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis 

      Mohr, Stephan; Masella, Michel; Ratcliff, Laura E.; Genovese, Luigi (American Chemical Society, 2017-07-21)
      Article
      Open Access
      We present, within Kohn–Sham density functional theory calculations, a quantitative method to identify and assess the partitioning of a large quantum-mechanical system into fragments. We then show how within this framework ...
    • Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library 

      Mohr, Stephan; Dawson, William; Wagner, Michael; Caliste, Damien; Nakajima, Takahito; Genovese, Luigi (American Chemical Society, 2017-09-05)
      Article
      Open Access
      We present CheSS, the “Chebyshev Sparse Solvers” library, which has been designed to solve typical problems arising in large-scale electronic structure calculations using localized basis sets. The library is based on a ...
    • Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations 

      Ratcliff, Laura E.; Dawson, William; Fisicaro, Giuseppe; Caliste, Damien; Mohr, Stephan; Degomme, Augustin; Videau, Brice; Cristiglio, Viviana; Stella, Martina; D’Alessandro, Marco; Goedecker, Stefan; Nakajima, Takahito; Deutsch, Thierry; Genovese, Luigi (AIP Publishing, 2020)
      Article
      Open Access
      The BigDFT project was started in 2005 with the aim of testing the advantages of using a Daubechies wavelet basis set for Kohn–Sham (KS) density functional theory (DFT) with pseudopotentials. This project led to the creation ...
    • Linear scaling DFT calculations for large tungsten systems using an optimized local basis 

      Mohr, Stephan; Eixarch, Marc; Amsler, Maximilian; Mantsinen, Mervi J.; Genovese, Luigi (Elsevier, 2018-05)
      Article
      Open Access
      Density functional theory (DFT) has become a standard tool for ab-initio simulations for a wide range of applications. While the intrinsic cubic scaling of DFT was for a long time limiting the accessible system size to ...
    • 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 ...