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

Knaup, J.M. and Hourahine, B. and Frauenheim, Th. (2007) Initial steps toward automating the fitting of DFTB E-rep(r). Journal of Physical Chemistry A, 111 (26). pp. 5637-5641. ISSN 1089-5639 (https://doi.org/10.1021/jp0688097)

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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.

ORCID iDs

Knaup, J.M., Hourahine, B. ORCID logoORCID: https://orcid.org/0000-0002-7667-7101 and Frauenheim, Th.;
  • Item type:Article
    ID code:31169
    Dates:
    Date
    Event
    12 July 2007
    Published
    Subjects:Science > Physics
    Department:Faculty of Science > Physics
    Depositing user: Pure Administrator
    Date deposited:01 Jul 2011 13:40
    Last modified:11 Nov 2024 09:44
    URI:https://strathprints.strath.ac.uk/id/eprint/31169
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