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dc.creatorSun, J
dc.creatorPerdew, JP
dc.creatorYang, Z
dc.creatorPeng, H
dc.date.accessioned2021-02-03T16:15:30Z
dc.date.available2021-02-03T16:15:30Z
dc.date.issued2016-05-21
dc.identifier.issn0021-9606
dc.identifier.issn1089-7690
dc.identifier.doihttp://dx.doi.org/10.34944/dspace/5701
dc.identifier.otherDO3WH (isidoc)
dc.identifier.other27208927 (pubmed)
dc.identifier.urihttp://hdl.handle.net/20.500.12613/5719
dc.description.abstract© 2016 Author(s). The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory. We show here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin density approximation (LSDA0). LSDA0 is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electron density in a finite, curved three-dimensional space. We also apply LSDA0 to excited or noded 1-electron densities, where it works less well. Furthermore, we show that the localization of the exact exchange hole for a 1- or 2-electron ground state can be measured by the ratio of the exact exchange energy to its optimal lower bound.
dc.format.extent191101-191101
dc.language.isoen
dc.relation.haspartJournal of Chemical Physics
dc.relation.isreferencedbyAIP Publishing
dc.subjectphysics.chem-ph
dc.subjectphysics.chem-ph
dc.subjectcond-mat.mtrl-sci
dc.titleCommunication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems
dc.typeArticle
dc.type.genreJournal Article
dc.relation.doi10.1063/1.4950845
dc.ada.noteFor Americans with Disabilities Act (ADA) accommodation, including help with reading this content, please contact scholarshare@temple.edu
dc.creator.orcidPeng, Haowei|0000-0002-6502-8288
dc.creator.orcidPerdew, John P|0000-0003-4237-824X
dc.date.updated2021-02-03T16:15:27Z
refterms.dateFOA2021-02-03T16:15:31Z


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