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

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

Research output: Contribution to journalArticlepeer-review

27 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)5637-5641
Number of pages5
JournalJournal of Physical Chemistry A
Issue number26
Publication statusPublished - 12 Jul 2007


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


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