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dc.contributor.authorWu, Anan
dc.contributor.authorXu, Xin
dc.contributor.author徐昕
dc.date.accessioned2013-03-22T00:34:46Z
dc.date.available2013-03-22T00:34:46Z
dc.date.issued2012-06-15
dc.identifier.citationJOURNAL OF COMPUTATIONAL CHEMISTRY,2012,33(16):zh_CN
dc.identifier.issn0192-8651
dc.identifier.urihttp://dx.doi.org/10.1002/jcc.22973
dc.identifier.uriWOS:000303914700003
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/15263
dc.description.abstractWe present a method, named DCMB, for the calculations of large molecules. It is a combination of a parallel divide-and-conquer (DC) method and a mixed-basis (MB) set scheme. In this approach, atomic forces, total energy and vibrational frequencies are obtained from a series of MB calculations, which are derived from the target system utilizing the DC concept. Unlike the fragmentation based methods, all DCMB calculations are performed over the whole target system and no artificial caps are introduced so that it is particularly useful for charged and/or delocalized systems. By comparing the DCMB results with those from the conventional method, we demonstrate that DCMB is capable of providing accurate prediction of molecular geometries, total energies, and vibrational frequencies of molecules of general interest. We also demonstrate that the high efficiency of the parallel DCMB code holds the promise for a routine geometry optimization of large complex systems. (C) 2012 Wiley Periodicals, Inc.zh_CN
dc.description.sponsorshipNSFC [91027044, 21133004, 20703033, 20923004]; Ministry of Science and Technology [2011CB808505]zh_CN
dc.language.isoenzh_CN
dc.publisherWILEY-BLACKWELLzh_CN
dc.subjectdivide-and-conquerzh_CN
dc.subjectmixed-basis setzh_CN
dc.subjectdual-basis setzh_CN
dc.subjectlinear scalingzh_CN
dc.subjectparallel computationzh_CN
dc.titleDCMB that Combines Divide-and-Conquer and Mixed-Basis Set Methods for Accurate Geometry Optimizations, Total Energies, and Vibrational Frequencies of Large Moleculeszh_CN
dc.typeArticlezh_CN


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