Range-Separated Brueckner Coupled Cluster Doubles Theory

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dc.citation.articleNumber133002
dc.citation.issueNumber13
dc.citation.journalTitlePhysical Review Letters
dc.citation.volumeNumber112
dc.contributor.authorShepherd, James J.
dc.contributor.authorHenderson, Thomas M.
dc.contributor.authorScuseria, Gustavo E.
dc.date.accessioned2017-06-05T20:44:19Z
dc.date.available2017-06-05T20:44:19Z
dc.date.issued2014
dc.description.abstractWe introduce a range-separation approximation to coupled cluster doubles (CCD) theory that successfully overcomes limitations of regular CCD when applied to the uniform electron gas. We combine the short-range ladder channel with the long-range ring channel in the presence of a Bruckner renormalized one-body interaction and obtain ground-state energies with an accuracy of 0.001 a.u./electron across a wide range of density regimes. Our scheme is particularly useful in the low-density and strongly correlated regimes, where regular CCD has serious drawbacks. Moreover, we cure the infamous overcorrelation of approaches based on ring diagrams (i.e., the particle-hole random phase approximation). Our energies are further shown to have appropriate basis set and thermodynamic limit convergence, and overall this scheme promises energetic properties for realistic periodic and extended systems which existing methods do not possess.
dc.identifier.citationShepherd, James J., Henderson, Thomas M. and Scuseria, Gustavo E.. "Range-Separated Brueckner Coupled Cluster Doubles Theory." <i>Physical Review Letters,</i> 112, no. 13 (2014) American Physical Society: https://doi.org/10.1103/PhysRevLett.112.133002.
dc.identifier.doihttps://doi.org/10.1103/PhysRevLett.112.133002
dc.identifier.urihttps://hdl.handle.net/1911/94793
dc.language.isoeng
dc.publisherAmerican Physical Society
dc.rightsArticle is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
dc.titleRange-Separated Brueckner Coupled Cluster Doubles Theory
dc.typeJournal article
dc.type.dcmiText
dc.type.publicationpublisher version
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