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査読

28 被引用数 (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.

本文言語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
1
DOI
出版ステータスPublished - 2016 1 12
外部発表はい

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computer Science Applications

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