DFTB+, a sparse matrix-based implementation of the DFTB method

Aradi, B. and Hourahine, B. and Frauenheim, Th. (2007) DFTB+, a sparse matrix-based implementation of the DFTB method. Journal of Physical Chemistry A, 111 (26). pp. 5678-5684. ISSN 1089-5639 (https://doi.org/10.1021/jp070186p)

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Abstract

A new Fortran 95 implementation of the DFTB (density functional-based tight binding) method has been developed, where the sparsity of the DFTB system of equations has been exploited. Conventional dense algebra is used only to evaluate the eigenproblems of the system and long-range Coulombic terms, but drop-in O(N) or O(N-2) modules are planned to replace the small code sections that these entail. The developed sparse storage structure is discussed in detail, and a short overview of other features of the new code is given.

ORCID iDs

Aradi, B., Hourahine, B. ORCID logoORCID: https://orcid.org/0000-0002-7667-7101 and Frauenheim, Th.;
  • Item type:Article
    ID code:31166
    Dates:
    Date
    Event
    5 July 2007
    Published
    Subjects:Science > Physics
    Department:Faculty of Science > Physics
    Depositing user: Pure Administrator
    Date deposited:01 Jul 2011 13:28
    Last modified:21 Nov 2024 08:32
    URI:https://strathprints.strath.ac.uk/id/eprint/31166
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