Synergy between pair coupled cluster doubles and pair density functional theory

dc.citation.firstpage44109en_US
dc.citation.journalTitleThe Journal of Chemical Physicsen_US
dc.citation.volumeNumber142en_US
dc.contributor.authorGarza, Alejandro J.en_US
dc.contributor.authorBulik, Ireneusz W.en_US
dc.contributor.authorHenderson, Thomas M.en_US
dc.contributor.authorScuseria, Gustavo E.en_US
dc.date.accessioned2015-02-27T21:50:06Zen_US
dc.date.available2015-02-27T21:50:06Zen_US
dc.date.issued2015en_US
dc.description.abstractPair coupled cluster doubles (pCCD) has been recently studied as a method capable of accounting for static correlation with low polynomial cost. We present three combinations of pCCD with Kohn–Sham functionals of the density and on-top pair density (the probability of finding two electrons on top of each other) to add dynamic correlation to pCCD without double counting. With a negligible increase in computational cost, these pCCD+DFT blends greatly improve upon pCCD in the description of typical problems where static and dynamic correlations are both important. We argue that—as a black-box method with low scaling, size-extensivity, size-consistency, and a simple quasidiagonal two-particle density matrix—pCCD is an excellent match for pair density functionals in this type of fusion of multireference wavefunctions with DFT.en_US
dc.identifier.citationGarza, Alejandro J., Bulik, Ireneusz W., Henderson, Thomas M., et al.. "Synergy between pair coupled cluster doubles and pair density functional theory." <i>The Journal of Chemical Physics,</i> 142, (2015) AIP Publishing: 44109. http://dx.doi.org/10.1063/1.4906607.en_US
dc.identifier.doihttp://dx.doi.org/10.1063/1.4906607en_US
dc.identifier.urihttps://hdl.handle.net/1911/79046en_US
dc.language.isoengen_US
dc.publisherAIP Publishingen_US
dc.rightsThis is an author's peer-reviewed final manuscript, as accepted by the publisher. The published article is copyrighted by AIP Publishing LLC.en_US
dc.titleSynergy between pair coupled cluster doubles and pair density functional theoryen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpost-printen_US
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