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dc.contributor.authorGould, Tim
dc.contributor.authorPittalis, Stefano
dc.date.accessioned2019-10-31T05:28:44Z
dc.date.available2019-10-31T05:28:44Z
dc.date.issued2019
dc.identifier.issn0031-9007
dc.identifier.doi10.1103/PhysRevLett.123.016401
dc.identifier.urihttp://hdl.handle.net/10072/388811
dc.description.abstractDensity functional theory can be extended to excited states by means of a unified variational approach for passive state ensembles. This extension overcomes the restriction of the typical density functional approach to ground states, and offers useful formal and demonstrated practical benefits. The correlation energy functional in the generalized case acquires higher complexity than its ground state counterpart, however. Little is known about its internal structure nor how to effectively approximate it in general. Here we show that such a functional can be broken down into natural components, including what we call "state-" and "density-driven" correlations, with the former amenable to conventional approximations, and the latter being a unique feature of ensembles. Such a decomposition provides us with a pathway to general approximations that are able to routinely handle low-lying excited states. The importance of density-driven correlations is demonstrated, and an approximation for them is introduced and shown to be useful.
dc.description.peerreviewedYes
dc.languageEnglish
dc.language.isoeng
dc.publisherAmerican Physical Society
dc.relation.ispartofpagefrom016401:1
dc.relation.ispartofpageto016401:6
dc.relation.ispartofissue1
dc.relation.ispartofjournalPhysical Review Letters
dc.relation.ispartofvolume123
dc.subject.fieldofresearchMathematical sciences
dc.subject.fieldofresearchPhysical sciences
dc.subject.fieldofresearchEngineering
dc.subject.fieldofresearchcode49
dc.subject.fieldofresearchcode51
dc.subject.fieldofresearchcode40
dc.subject.keywordsScience & Technology
dc.subject.keywordsPhysics, Multidisciplinary
dc.subject.keywordsPhysics
dc.subject.keywordsFRACTIONALLY OCCUPIED STATES
dc.titleDensity-Driven Correlations in Many-Electron Ensembles: Theory and Application for Excited States
dc.typeJournal article
dc.type.descriptionC1 - Articles
dcterms.bibliographicCitationGould, T; Pittalis, S, Density-Driven Correlations in Many-Electron Ensembles: Theory and Application for Excited States, Physical Review Letters, 2019, 123 (1), pp. 016401:1-016401:6
dc.date.updated2019-10-29T08:51:43Z
dc.description.versionAccepted Manuscript (AM)
gro.rights.copyright© 2019 American Physical Society. This is the author-manuscript version of this paper. Reproduced in accordance with the copyright policy of the publisher. Please refer to the journal's website for access to the definitive, published version.
gro.hasfulltextFull Text
gro.griffith.authorGould, Tim J.


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