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dc.contributor.authorGould, Tim
dc.contributor.authorVuckovic, Stefan
dc.date.accessioned2020-04-21T01:07:30Z
dc.date.available2020-04-21T01:07:30Z
dc.date.issued2019
dc.identifier.issn0021-9606
dc.identifier.doi10.1063/1.5125692
dc.identifier.urihttp://hdl.handle.net/10072/393297
dc.description.abstractThe strongly interacting limit of density functional theory has attracted considerable attention recently due to its ability to deal with the difficult strong correlation problem. Recent work [S. Vuckovic and P. Gori-Giorgi, J. Phys. Chem. Lett. 8, 2799–2805 (2017)] introduced the “multiple radii functional” (MRF) approximation, inspired by this limit, which is designed to work well for strong correlations between dissociated fragments. Here, we analyze the MRF in exactly solvable one-dimensional molecules to uncover how it matches and deviates from exact results and use range-separation of the Coulomb potential in both exact and approximate theory to explore how this varies in space. We show that range-separated treatment of the MRF can offer advantages over a full treatment, by using MRF for short-ranged and/or midranged interactions only. Our work opens a path to new approximations incorporating the MRF, amongst other ingredients.
dc.description.peerreviewedYes
dc.languageEnglish
dc.publisherAmerican Institute of Physics
dc.relation.ispartofissue18
dc.relation.ispartofjournalJournal of Chemical Physics
dc.relation.ispartofvolume151
dc.subject.fieldofresearchPhysical Sciences
dc.subject.fieldofresearchChemical Sciences
dc.subject.fieldofresearchEngineering
dc.subject.fieldofresearchcode02
dc.subject.fieldofresearchcode03
dc.subject.fieldofresearchcode09
dc.subject.keywordsScience & Technology
dc.subject.keywordsChemistry, Physical
dc.subject.keywordsPhysics, Atomic, Molecular & Chemical
dc.subject.keywordsChemistry
dc.titleRange-separation and the multiple radii functional approximation inspired by the strongly interacting limit of density functional theory
dc.typeJournal article
dc.type.descriptionC1 - Articles
dcterms.bibliographicCitationGould, T; Vuckovic, S, Range-separation and the multiple radii functional approximation inspired by the strongly interacting limit of density functional theory, Journal of Chemical Physics, 2019, 151 (18)
dc.date.updated2020-04-21T01:03:49Z
dc.description.versionPost-print
gro.rights.copyright© 2019 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 J. Chem. Phys. 151, 184101 (2019), https://doi.org/10.1063/1.5125692
gro.hasfulltextFull Text
gro.griffith.authorGould, Tim J.


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