Electron correlation in solids via density embedding theory

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dc.citation.articleNumber54113
dc.citation.issueNumber5
dc.citation.journalTitleThe Journal of Chemical Physics
dc.citation.volumeNumber141
dc.contributor.authorBulik, Ireneusz W.
dc.contributor.authorChen, Weibing
dc.contributor.authorScuseria, Gustavo E.
dc.date.accessioned2017-05-24T16:33:36Z
dc.date.available2017-05-24T16:33:36Z
dc.date.issued2014
dc.description.abstractDensity matrix embeddingﾠtheoryﾠ[G. Knizia and G. K.-L. Chan,ﾠPhys. Rev. Lett.109, 186404 (2012)] and density embeddingﾠtheoryﾠ[I. W. Bulik, G. E. Scuseria, and J. Dukelsky,ﾠPhys. Rev. Bﾠ89, 035140 (2014)] have recently been introduced for model lattice Hamiltonians and molecular systems. In the present work, the formalism is extended to theﾠab initioﾠdescription of infinite systems. An appropriate definition of the impurity Hamiltonian for such systems is presented and demonstrated in cases of 1, 2, and 3 dimensions, usingﾠcoupled clusterﾠtheoryﾠas the impurity solver. Additionally, we discuss the challenges related to disentanglement of fragment and bath states. The current approach yields results comparable toﾠcoupled clusterﾠcalculations of infinite systems even when using a single unit cell as the fragment. Theﾠtheoryﾠis formulated in the basis of Wannier functions but it does not require separate localization of unoccupied bands. The embedding scheme presented here is a promising way of employing highly accurate electronic structure methods for extended systems at a fraction of their original computational cost.
dc.identifier.citationBulik, Ireneusz W., Chen, Weibing and Scuseria, Gustavo E.. "Electron correlation in solids via density embedding theory." <i>The Journal of Chemical Physics,</i> 141, no. 5 (2014) AIP Publishing: http://dx.doi.org/10.1063/1.4891861.
dc.identifier.doihttp://dx.doi.org/10.1063/1.4891861
dc.identifier.urihttps://hdl.handle.net/1911/94384
dc.language.isoeng
dc.publisherAIP Publishing
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.titleElectron correlation in solids via density embedding theory
dc.typeJournal article
dc.type.dcmiText
dc.type.publicationpublisher version
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