Show simple item record

dc.contributor.authorGould, Tim
dc.contributor.authorPittalis, Stefano
dc.date.accessioned2019-10-30T05:32:58Z
dc.date.available2019-10-30T05:32:58Z
dc.date.issued2017
dc.identifier.issn0031-9007
dc.identifier.doi10.1103/PhysRevLett.119.243001
dc.identifier.urihttp://hdl.handle.net/10072/388778
dc.description.abstractEnsemble density functional theory is a promising method for the efficient and accurate calculation of excitations of quantum systems, at least if useful functionals can be developed to broaden its domain of practical applicability. Here, we introduce a guaranteed single-valued "Hartree-exchange" ensemble density functional, EHx[n], in terms of the right derivative of the universal ensemble density functional with respect to the coupling constant at vanishing interaction. We show that EHx[n] is straightforwardly expressible using block eigenvalues of a simple matrix [Eq. (14)]. Specialized expressions for EHx[n] from the literature, including those involving superpositions of Slater determinants, can now be regarded as originating from the unifying picture presented here. We thus establish a clear and practical description for Hartree and exchange in ensemble systems.
dc.description.peerreviewedYes
dc.languageEnglish
dc.language.isoeng
dc.publisherAmerican Physical Society
dc.publisher.placeUnited States
dc.relation.ispartofpagefrom1
dc.relation.ispartofpageto5
dc.relation.ispartofissue24
dc.relation.ispartofjournalPhysical Review Letters
dc.relation.ispartofvolume119
dc.subject.fieldofresearchPhysical Sciences not elsewhere classified
dc.subject.fieldofresearchMathematical Sciences
dc.subject.fieldofresearchPhysical Sciences
dc.subject.fieldofresearchEngineering
dc.subject.fieldofresearchcode029999
dc.subject.fieldofresearchcode01
dc.subject.fieldofresearchcode02
dc.subject.fieldofresearchcode09
dc.subject.keywordsScience & Technology
dc.subject.keywordsPhysics, Multidisciplinary
dc.subject.keywordsPhysics
dc.subject.keywordsFRACTIONALLY OCCUPIED STATES
dc.titleHartree and Exchange in Ensemble Density Functional Theory: Avoiding the Nonuniqueness Disaster
dc.typeJournal article
dc.type.descriptionC1 - Articles
dcterms.bibliographicCitationGould, T; Pittalis, S, Hartree and Exchange in Ensemble Density Functional Theory: Avoiding the Nonuniqueness Disaster, Physical Review Letters, 2017, 119 (24), pp. 1-5
dc.date.updated2019-10-29T08:54:08Z
dc.description.versionAccepted Manuscript (AM)
gro.rights.copyright© 2017 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.


Files in this item

This item appears in the following Collection(s)

  • Journal articles
    Contains articles published by Griffith authors in scholarly journals.

Show simple item record