| Literature DB >> 26587758 |
Chien-Pin Chou1, Yoshifumi Nishimura1, Chin-Chai Fan1, Grzegorz Mazur2, Stephan Irle, Henryk A Witek1.
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.Entities:
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Year: 2015 PMID： 26587758 DOI： 10.1021/acs.jctc.5b00673
Source DB: PubMed Journal: J Chem Theory Comput ISSN： 1549-9618 Impact factor: 6.006