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dc.contributor.authorWitek, Henryk A.en_US
dc.contributor.authorChou, Chien-Pinen_US
dc.contributor.authorMazur, Grzegorzen_US
dc.contributor.authorNishimura, Yoshifumien_US
dc.contributor.authorIrle, Stephanen_US
dc.contributor.authorAradi, Balinten_US
dc.contributor.authorFrauenheim, Thomasen_US
dc.contributor.authorMorokuma, Keijien_US
dc.date.accessioned2017-04-21T06:55:48Z-
dc.date.available2017-04-21T06:55:48Z-
dc.date.issued2016-01en_US
dc.identifier.issn0009-4536en_US
dc.identifier.urihttp://dx.doi.org/10.1002/jccs.201500066en_US
dc.identifier.urihttp://hdl.handle.net/11536/133118-
dc.description.abstractWe present an efficient numerical integration scheme (TWOCENT) to be used in the context of automatized parameterization of the density-functional tight-binding (DFTB) method. The accuracy of the integration process is assessed and its range of applicability is discussed. The functionality of the developed code is tested by reproducing the electronic portion of the existing mio parameter sets and by reproducing a series of reference DFT band structures of elemental solids.en_US
dc.language.isoen_USen_US
dc.subjectDFTBen_US
dc.subjectSCC-DFTBen_US
dc.subjectParameterizationen_US
dc.subjectPSOen_US
dc.titleAutomatized Parameterization of the Density-functional Tight-binding Method. II. Two-center Integralsen_US
dc.identifier.doi10.1002/jccs.201500066en_US
dc.identifier.journalJOURNAL OF THE CHINESE CHEMICAL SOCIETYen_US
dc.citation.volume63en_US
dc.citation.issue1en_US
dc.citation.spage57en_US
dc.citation.epage68en_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:000369014800005en_US
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