Automatized Parameterization of DFTB Using Particle Swarm Optimization

doi:10.1021/acs.jctc.5b00673

完整後設資料紀錄

DC 欄位	值	語言
dc.contributor.author	Chou, Chien-Pin	en_US
dc.contributor.author	Nishimura, Yoshifumi	en_US
dc.contributor.author	Fan, Chin-Chai	en_US
dc.contributor.author	Mazur, Grzegorz	en_US
dc.contributor.author	Irle, Stephan	en_US
dc.contributor.author	Witek, Henryk A.	en_US
dc.date.accessioned	2016-03-28T00:04:27Z	-
dc.date.available	2016-03-28T00:04:27Z	-
dc.date.issued	2016-01-01	en_US
dc.identifier.issn	1549-9618	en_US
dc.identifier.uri	http://dx.doi.org/10.1021/acs.jctc.5b00673	en_US
dc.identifier.uri	http://hdl.handle.net/11536/129705	-
dc.description.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.	en_US
dc.language.iso	en_US	en_US
dc.title	Automatized Parameterization of DFTB Using Particle Swarm Optimization	en_US
dc.type	Article	en_US
dc.identifier.doi	10.1021/acs.jctc.5b00673	en_US
dc.identifier.journal	JOURNAL OF CHEMICAL THEORY AND COMPUTATION	en_US
dc.citation.volume	12	en_US
dc.citation.spage	53	en_US
dc.citation.epage	64	en_US
dc.contributor.department	應用化學系	zh_TW
dc.contributor.department	應用化學系分子科學碩博班	zh_TW
dc.contributor.department	Department of Applied Chemistry	en_US
dc.contributor.department	Institute of Molecular science	en_US
dc.identifier.wosnumber	WOS:000368322500007	en_US
dc.citation.woscount	1	en_US
顯示於類別：	期刊論文