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

B. Aradi, B. Hourahine, Th. Frauenheim

Research output: Contribution to journalArticle

972 Citations (Scopus)

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.

LanguageEnglish
Pages5678-5684
Number of pages7
JournalJournal of Physical Chemistry A
Volume111
Issue number26
DOIs
Publication statusPublished - 5 Jul 2007

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Algebra
algebra
modules

Keywords

  • electronic structur calculations
  • density functional theory
  • tight binding method
  • ewald sums
  • convergence
  • simulations
  • potentials
  • molecules

Cite this

Aradi, B. ; Hourahine, B. ; Frauenheim, Th. / DFTB+, a sparse matrix-based implementation of the DFTB method. In: Journal of Physical Chemistry A. 2007 ; Vol. 111, No. 26. pp. 5678-5684.
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DFTB+, a sparse matrix-based implementation of the DFTB method. / Aradi, B.; Hourahine, B.; Frauenheim, Th.

In: Journal of Physical Chemistry A, Vol. 111, No. 26, 05.07.2007, p. 5678-5684.

Research output: Contribution to journalArticle

TY - JOUR

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AU - Hourahine, B.

AU - Frauenheim, Th.

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KW - density functional theory

KW - tight binding method

KW - ewald sums

KW - convergence

KW - simulations

KW - potentials

KW - molecules

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