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dc.contributor.authorGould, Tim
dc.contributor.authorKronik, Leeor
dc.contributor.authorPittalis, Stefano
dc.date.accessioned2019-05-29T12:35:50Z
dc.date.available2019-05-29T12:35:50Z
dc.date.issued2018
dc.identifier.issn0021-9606
dc.identifier.doi10.1063/1.5022832
dc.identifier.urihttp://hdl.handle.net/10072/380367
dc.description.abstractBy studying the lowest excitations of an exactly solvable one-dimensional soft-Coulomb molecular model, we show that components of Kohn-Sham ensembles can be used to describe charge transfer processes. Furthermore, we compute the approximate excitation energies obtained by using the exact ensemble densities in the recently formulated ensemble Hartree-exchange theory [T. Gould and S. Pittalis, Phys. Rev. Lett. 119, 243001 (2017)]. Remarkably, our results show that triplet excitations are accurately reproduced across a dissociation curve in all cases tested, even in systems where ground state energies are poor due to strong static correlations. Singlet excitations exhibit larger deviations from exact results but are still reproduced semi-quantitatively.
dc.description.peerreviewedYes
dc.languageEnglish
dc.language.isoeng
dc.publisherAmerican Institute of Physics
dc.publisher.placeUnited States
dc.relation.ispartofchapter174101
dc.relation.ispartofpagefrom1
dc.relation.ispartofpageto11
dc.relation.ispartofissue17
dc.relation.ispartofjournalJournal of Chemical Physics
dc.relation.ispartofvolume148
dc.subject.fieldofresearchPhysical sciences
dc.subject.fieldofresearchChemical sciences
dc.subject.fieldofresearchPhysical chemistry not elsewhere classified
dc.subject.fieldofresearchEngineering
dc.subject.fieldofresearchcode51
dc.subject.fieldofresearchcode34
dc.subject.fieldofresearchcode340699
dc.subject.fieldofresearchcode40
dc.titleCharge transfer excitations from exact and approximate ensemble Kohn-Sham theory
dc.typeJournal article
dc.type.descriptionC1 - Articles
dc.type.codeC - Journal Articles
dc.description.versionAccepted Manuscript (AM)
gro.facultyGriffith Sciences, School of Environment and Science
gro.rights.copyright© 2018 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in 148, 174101 (2018) and may be found at https://aip.scitation.org/doi/10.1063/1.5022832.
gro.hasfulltextFull Text
gro.griffith.authorGould, Tim J.


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