標題: Automatized Parameterization of DFTB Using Particle Swarm Optimization
作者: Chou, Chien-Pin
Nishimura, Yoshifumi
Fan, Chin-Chai
Mazur, Grzegorz
Irle, Stephan
Witek, Henryk A.
應用化學系
應用化學系分子科學碩博班
Department of Applied Chemistry
Institute of Molecular science
公開日期: 1-一月-2016
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.
URI: http://dx.doi.org/10.1021/acs.jctc.5b00673
http://hdl.handle.net/11536/129705
ISSN: 1549-9618
DOI: 10.1021/acs.jctc.5b00673
期刊: JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume: 12
起始頁: 53
結束頁: 64
顯示於類別:期刊論文