Automatized Parameterization of DFTB Using Particle Swarm Optimization

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

*此作品的通信作者

    研究成果: Article同行評審

    33 引文 斯高帕斯(Scopus)

    摘要

    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.

    原文English
    頁(從 - 到)53-64
    頁數12
    期刊Journal of Chemical Theory and Computation
    12
    發行號1
    DOIs
    出版狀態Published - 12 一月 2016

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