Electron correlation in solids via density embedding theory

Simple item page
dc.citation.articleNumber54113en_US
dc.citation.issueNumber5en_US
dc.citation.journalTitleThe Journal of Chemical Physicsen_US
dc.citation.volumeNumber141en_US
dc.contributor.authorBulik, Ireneusz W.en_US
dc.contributor.authorChen, Weibingen_US
dc.contributor.authorScuseria, Gustavo E.en_US
dc.date.accessioned2017-05-24T16:33:36Zen_US
dc.date.available2017-05-24T16:33:36Zen_US
dc.date.issued2014en_US
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.en_US
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.en_US
dc.identifier.doihttp://dx.doi.org/10.1063/1.4891861en_US
dc.identifier.urihttps://hdl.handle.net/1911/94384en_US
dc.language.isoengen_US
dc.publisherAIP Publishingen_US
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.en_US
dc.titleElectron correlation in solids via density embedding theoryen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpublisher versionen_US
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
density-embedding-theory.pdf
Size:
808.41 KB
Format:
Adobe Portable Document Format
Description:
Download
Collections
Faculty Publications
Chemistry Publications
Physics and Astronomy Publications