Initial steps toward automating the fitting of DFTB E-rep(r)

J.M. Knaup, B. Hourahine, Th. Frauenheim

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

The most time-consuming part of developing new parametrizations for the density functional based tight-binding (DFTB) method consists of producing accurate and transferable repulsive pair potentials. In the conventional approach to repulsive parametrization, every possible diatomic combination of the elements covered by the parametrization must be individually hand-constructed. We present an initial attempt to automate some of this time-consuming process. We consider a simple genetic algorithm-based approach to the fitting problem.

LanguageEnglish
Pages5637-5641
Number of pages5
JournalJournal of Physical Chemistry A
Volume111
Issue number26
DOIs
Publication statusPublished - 12 Jul 2007

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Genetic algorithms
genetic algorithms

Keywords

  • density functional theory
  • tight binding method
  • scheme
  • energy

Cite this

Knaup, J.M. ; Hourahine, B. ; Frauenheim, Th. / Initial steps toward automating the fitting of DFTB E-rep(r). In: Journal of Physical Chemistry A. 2007 ; Vol. 111, No. 26. pp. 5637-5641.
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Initial steps toward automating the fitting of DFTB E-rep(r). / Knaup, J.M.; Hourahine, B.; Frauenheim, Th.

In: Journal of Physical Chemistry A, Vol. 111, No. 26, 12.07.2007, p. 5637-5641.

Research output: Contribution to journalArticle

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