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A hierarchic sparse matrix data structure for large-scale Hartree-Fock/Kohn-Sham calculations
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Rubensson, Emanuel H., Rudberg, Elias and Salek, Pawel (2007) A hierarchic sparse matrix data structure for large-scale Hartree-Fock/Kohn-Sham calculations. Journal of Computational Chemistry, Vol.28 (No.16). pp. 2531-2537. doi:10.1002/jcc.20691 ISSN 0192-8651.
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Official URL: http://dx.doi.org/10.1002/jcc.20691
Abstract
A hierarchic sparse matrix data structure for Hartree-Fock/Kohn-Sham calculations is presented. The data structure makes the implementation of matrix manipulations needed for large systems faster, easier, and more maintainable without loss of performance. Algorithms for symmetric matrix square and inverse Cholesky decomposition within the hierarchic framework are also described. The presented data structure is general; in addition to its use in HartreeFock/Kohn-Sham calculations, it may also be used in other research areas where matrices with similar properties are encountered. The applicability of the data structure to ab initio calculations is shown with help of benchmarks on water droplets and graphene nanoribbons.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QD Chemistry | ||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||
Journal or Publication Title: | Journal of Computational Chemistry | ||||
Publisher: | John Wiley & Sons, Inc. | ||||
ISSN: | 0192-8651 | ||||
Official Date: | December 2007 | ||||
Dates: |
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Volume: | Vol.28 | ||||
Number: | No.16 | ||||
Number of Pages: | 7 | ||||
Page Range: | pp. 2531-2537 | ||||
DOI: | 10.1002/jcc.20691 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access |
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