Automatized Parameterization of DFTB Using Particle Swarm Optimization

Chien Pin Chou, Yoshifumi Nishimura, Chin Chai Fan, Grzegorz Mazur, Stephan Irle, Henryk A. Witek

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

We present a novel density-functional tight-binding (DFTB) parametrization toolkit developed to optimize the parameters of various DFTB models in a fully automatized fashion. The main features of the algorithm, based on the particle swarm optimization technique, are discussed, and a number of initial pilot applications of the developed methodology to molecular and solid systems are presented.

Original languageEnglish
Pages (from-to)53-64
Number of pages12
JournalJournal of Chemical Theory and Computation
Volume12
Issue number1
DOIs
Publication statusPublished - 2016 Jan 12
Externally publishedYes

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Parameterization
parameterization
Particle swarm optimization (PSO)
optimization
methodology

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computer Science Applications

Cite this

Automatized Parameterization of DFTB Using Particle Swarm Optimization. / Chou, Chien Pin; Nishimura, Yoshifumi; Fan, Chin Chai; Mazur, Grzegorz; Irle, Stephan; Witek, Henryk A.

In: Journal of Chemical Theory and Computation, Vol. 12, No. 1, 12.01.2016, p. 53-64.

Research output: Contribution to journalArticle

Chou, Chien Pin ; Nishimura, Yoshifumi ; Fan, Chin Chai ; Mazur, Grzegorz ; Irle, Stephan ; Witek, Henryk A. / Automatized Parameterization of DFTB Using Particle Swarm Optimization. In: Journal of Chemical Theory and Computation. 2016 ; Vol. 12, No. 1. pp. 53-64.
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