Publication:
Resolutions of the Coulomb operator: VII. Evaluation of long-range Coulomb and exchange matrices

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dc.contributor.authorTaweetham Limpanuparben_US
dc.contributor.authorJosh Milthorpeen_US
dc.contributor.authorAlistair P. Rendellen_US
dc.contributor.authorPeter M.W. Gillen_US
dc.contributor.otherAustralian National Universityen_US
dc.contributor.otherMahidol Universityen_US
dc.date.accessioned2018-10-19T04:49:16Z
dc.date.available2018-10-19T04:49:16Z
dc.date.issued2013-02-12en_US
dc.description.abstractUse of the resolution of Ewald operator method for computing long-range Coulomb and exchange interactions is presented. We show that the accuracy of this method can be controlled by a single parameter in a manner similar to that used by conventional algorithms that compute two-electron integrals. Significant performance advantages over conventional algorithms are observed, particularly for high quality basis sets and globular systems. The approach is directly applicable to hybrid density functional theory. © 2013 American Chemical Society.en_US
dc.identifier.citationJournal of Chemical Theory and Computation. Vol.9, No.2 (2013), 863-867en_US
dc.identifier.doi10.1021/ct301110yen_US
dc.identifier.issn15499626en_US
dc.identifier.issn15499618en_US
dc.identifier.other2-s2.0-84873635482en_US
dc.identifier.urihttps://repository.li.mahidol.ac.th/handle/20.500.14594/31553
dc.rightsMahidol Universityen_US
dc.rights.holderSCOPUSen_US
dc.source.urihttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84873635482&origin=inwarden_US
dc.subjectChemistryen_US
dc.subjectComputer Scienceen_US
dc.titleResolutions of the Coulomb operator: VII. Evaluation of long-range Coulomb and exchange matricesen_US
dc.typeArticleen_US
dspace.entity.typePublication
mu.datasource.scopushttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84873635482&origin=inwarden_US

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