Sparse matrix algebra for quantum modeling of large systems

  • Authors:

  • Emanuel H. Rubensson;Elias Rudberg;Paweł Sałek

  • Affiliations:

  • Department of Theoretical Chemistry, Royal Institute of Technology, Stockholm, Sweden and Department of Physics and Chemistry, University of Southern Denmark, Odense M, Denmark;Department of Theoretical Chemistry, Royal Institute of Technology, Stockholm, Sweden and Department of Chemistry, University of Warwick, Coventry, UK;Department of Theoretical Chemistry, Royal Institute of Technology, Stockholm, Sweden

  • Venue:
  • PARA'06 Proceedings of the 8th international conference on Applied parallel computing: state of the art in scientific computing
  • Year:
  • 2006

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Abstract

Matrices appearing in Hartree-Fock or density functional theory coming from discretization with help of atom-centered local basis sets become sparse when the separation between atoms exceeds some system-dependent threshold value. Efficient implementation of sparse matrix algebra is therefore essential in large-scale quantum calculations. We describe a unique combination of algorithms and data representation that provides high performance and strict error control in blocked sparse matrix algebra. This has applications to matrix-matrix multiplication, the Trace-Correcting Purification algorithm and the entire self-consistent field calculation.