Automatized Parameterization of DFTB Using Particle Swarm Optimization

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

doi:10.1021/acs.jctc.5b00673

Automatized Parameterization of DFTB Using Particle Swarm Optimization

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

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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
卷	12
發行號	1
DOIs	https://doi.org/10.1021/acs.jctc.5b00673
出版狀態	Published - 12 1月 2016

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10.1021/acs.jctc.5b00673

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Automatized Parameterization of DFTB Using Particle Swarm Optimization

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