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dc.contributor.authorGould, Tim
dc.contributor.authorKronik, Leeor
dc.date.accessioned2021-03-08T23:54:03Z
dc.date.available2021-03-08T23:54:03Z
dc.date.issued2021
dc.identifier.issn0021-9606
dc.identifier.doi10.1063/5.0040447
dc.identifier.urihttp://hdl.handle.net/10072/402961
dc.description.abstractTwo important extensions of Kohn–Sham (KS) theory are generalized: KS theory and ensemble KS theory. The former allows for non-multiplicative potential operators and greatly facilitates practical calculations with advanced, orbital-dependent functionals. The latter allows for quantum ensembles and enables the treatment of open systems and excited states. Here, we combine the two extensions, both formally and practically, first via an exact yet complicated formalism and then via a computationally tractable variant that involves a controlled approximation of ensemble “ghost interactions” by means of an iterative algorithm. The resulting formalism is illustrated using selected examples. This opens the door to the application of generalized KS theory in more challenging quantum scenarios and to the improvement of ensemble theories for the purpose of practical and accurate calculations.
dc.description.peerreviewedYes
dc.languageen
dc.publisherAIP Publishing
dc.relation.ispartofissue9
dc.relation.ispartofjournalThe Journal of Chemical Physics
dc.relation.ispartofvolume154
dc.subject.fieldofresearchPhysical sciences
dc.subject.fieldofresearchChemical sciences
dc.subject.fieldofresearchEngineering
dc.subject.fieldofresearchTheoretical and computational chemistry
dc.subject.fieldofresearchcode51
dc.subject.fieldofresearchcode34
dc.subject.fieldofresearchcode40
dc.subject.fieldofresearchcode3407
dc.titleEnsemble generalized Kohn–Sham theory: The good, the bad, and the ugly
dc.typeJournal article
dc.type.descriptionC1 - Articles
dcterms.bibliographicCitationGould, T; Kronik, L, Ensemble generalized Kohn–Sham theory: The good, the bad, and the ugly, The Journal of Chemical Physics, 2021, 154 (9)
dc.date.updated2021-03-08T23:10:26Z
dc.description.versionVersion of Record (VoR)
gro.rights.copyright© 2021 Author(s). Published under license by AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Journal of Chemical Physics, Volume 154, Issue 9 and may be found at 10.1063/5.0040447
gro.hasfulltextFull Text
gro.griffith.authorGould, Tim J.


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