Automatized Parameterization of DFTB Using Particle Swarm Optimization

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

研究成果: Article

19 引用 (Scopus)

抄録

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.

元の言語English
ページ(範囲)53-64
ページ数12
ジャーナルJournal of Chemical Theory and Computation
12
発行部数1
DOI
出版物ステータスPublished - 2016 1 12
外部発表Yes

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Parameterization
parameterization
Particle swarm optimization (PSO)
optimization
methodology

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computer Science Applications

これを引用

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

:: Journal of Chemical Theory and Computation, 巻 12, 番号 1, 12.01.2016, p. 53-64.

研究成果: Article

Chou, Chien Pin ; Nishimura, Yoshifumi ; Fan, Chin Chai ; Mazur, Grzegorz ; Irle, Stephan ; Witek, Henryk A. / Automatized Parameterization of DFTB Using Particle Swarm Optimization. :: Journal of Chemical Theory and Computation. 2016 ; 巻 12, 番号 1. pp. 53-64.
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