Systematic sparse matrix error control for linear scaling electronic structure calculations

Authors

  • Emanuel H. Rubensson,

    Corresponding author
    1. Laboratory of Theoretical Chemistry, The Royal Institute of Technology, Albanova University Center, KTH Biotechnology SE-10691 Stockholm, Sweden
    • Laboratory of Theoretical Chemistry, The Royal Institute of Technology, Albanova University Center, KTH Biotechnology SE-10691 Stockholm, Sweden
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  • Paweł Sałek

    1. Laboratory of Theoretical Chemistry, The Royal Institute of Technology, Albanova University Center, KTH Biotechnology SE-10691 Stockholm, Sweden
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Abstract

Efficient truncation criteria used in multiatom blocked sparse matrix operations for ab initio calculations are proposed. As system size increases, so does the need to stay on top of errors and still achieve high performance. A variant of a blocked sparse matrix algebra to achieve strict error control with good performance is proposed. The presented idea is that the condition to drop a certain submatrix should depend not only on the magnitude of that particular submatrix, but also on which other submatrices that are dropped. The decision to remove a certain submatrix is based on the contribution the removal would cause to the error in the chosen norm. We study the effect of an accumulated truncation error in iterative algorithms like trace correcting density matrix purification. One way to reduce the initial exponential growth of this error is presented. The presented error control for a sparse blocked matrix toolbox allows for achieving optimal performance by performing only necessary operations needed to maintain the requested level of accuracy. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 1628–1637, 2005

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