Automatized Parameterization of DFTB Using Particle Swarm Optimization
| dc.citation.epage | 64 | en_US |
| dc.citation.issue | 1 | en_US |
| dc.citation.spage | 53 | en_US |
| dc.citation.volume | 12 | en_US |
| 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.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.date.accessioned | 2017-04-21T06:55:48Z | |
| dc.date.available | 2017-04-21T06:55:48Z | |
| dc.date.issued | 2016-01 | en_US |
| 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.identifier.doi | 10.1021/acs.jctc.5b00673 | en_US |
| dc.identifier.issn | 1549-9618 | en_US |
| dc.identifier.journal | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | en_US |
| dc.identifier.uri | http://dx.doi.org/10.1021/acs.jctc.5b00673 | en_US |
| dc.identifier.uri | https://ir.lib.nycu.edu.tw/handle/11536/133458 | |
| dc.identifier.wosnumber | WOS:000368322500007 | en_US |
| dc.language.iso | en_US | en_US |
| dc.title | Automatized Parameterization of DFTB Using Particle Swarm Optimization | en_US |
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