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dc.contributor.authorChou, Chien-Pinen_US
dc.contributor.authorNishimura, Yoshifumien_US
dc.contributor.authorFan, Chin-Chaien_US
dc.contributor.authorMazur, Grzegorzen_US
dc.contributor.authorIrle, Stephanen_US
dc.contributor.authorWitek, Henryk A.en_US
dc.date.accessioned2017-04-21T06:55:48Z-
dc.date.available2017-04-21T06:55:48Z-
dc.date.issued2016-01en_US
dc.identifier.issn1549-9618en_US
dc.identifier.urihttp://dx.doi.org/10.1021/acs.jctc.5b00673en_US
dc.identifier.urihttp://hdl.handle.net/11536/133458-
dc.description.abstractWe 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.isoen_USen_US
dc.titleAutomatized Parameterization of DFTB Using Particle Swarm Optimizationen_US
dc.identifier.doi10.1021/acs.jctc.5b00673en_US
dc.identifier.journalJOURNAL OF CHEMICAL THEORY AND COMPUTATIONen_US
dc.citation.volume12en_US
dc.citation.issue1en_US
dc.citation.spage53en_US
dc.citation.epage64en_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.departmentDepartment of Applied Chemistryen_US
dc.contributor.departmentInstitute of Molecular scienceen_US
dc.identifier.wosnumberWOS:000368322500007en_US
Appears in Collections:Articles


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