Synergy between pair coupled cluster doubles and pair density functional theory

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dc.citation.firstpage44109
dc.citation.journalTitleThe Journal of Chemical Physics
dc.citation.volumeNumber142
dc.contributor.authorGarza, Alejandro J.
dc.contributor.authorBulik, Ireneusz W.
dc.contributor.authorHenderson, Thomas M.
dc.contributor.authorScuseria, Gustavo E.
dc.date.accessioned2015-02-27T21:50:06Z
dc.date.available2015-02-27T21:50:06Z
dc.date.issued2015
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.
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.
dc.identifier.doihttp://dx.doi.org/10.1063/1.4906607
dc.identifier.urihttps://hdl.handle.net/1911/79046
dc.language.isoeng
dc.publisherAIP Publishing
dc.rightsThis is an author's peer-reviewed final manuscript, as accepted by the publisher. The published article is copyrighted by AIP Publishing LLC.
dc.titleSynergy between pair coupled cluster doubles and pair density functional theory
dc.typeJournal article
dc.type.dcmiText
dc.type.publicationpost-print
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