dc.creatorODASHIMA, Mariana M.
dc.creatorCAPELLE, Klaus
dc.date.accessioned2012-10-20T04:21:31Z
dc.date.accessioned2018-07-04T15:43:55Z
dc.date.available2012-10-20T04:21:31Z
dc.date.available2018-07-04T15:43:55Z
dc.date.created2012-10-20T04:21:31Z
dc.date.issued2008
dc.identifierINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, v.108, n.13, Special Issue, p.2428-2432, 2008
dc.identifier0020-7608
dc.identifierhttp://producao.usp.br/handle/BDPI/29991
dc.identifier10.1002/qua.21677
dc.identifierhttp://dx.doi.org/10.1002/qua.21677
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1626631
dc.description.abstractUniversal properties of the Coulomb interaction energy apply to all many-electron systems. Bounds on the exchange-correlation energy, in particular, are important for the construction of improved density functionals. Here we investigate one such universal property-the Lieb-Oxford lower bound-for ionic and molecular systems. In recent work [J Chem Phys 127, 054106 (2007)], we observed that for atoms and electron liquids this bound may be substantially tightened. Calculations for a few ions and molecules suggested the same tendency, but were not conclusive due to the small number of systems considered. Here we extend that analysis to many different families of ions and molecules, and find that for these, too, the bound can be empirically tightened by a similar margin as for atoms and electron liquids. Tightening the Lieb-Oxford bound will have consequences for the performance of various approximate exchange-correlation functionals. (C) 2008 Wiley Periodicals Inc.
dc.languageeng
dc.publisherJOHN WILEY & SONS INC
dc.relationInternational Journal of Quantum Chemistry
dc.rightsCopyright JOHN WILEY & SONS INC
dc.rightsrestrictedAccess
dc.subjectcorrelation energy
dc.subjectdensity functional theory
dc.subjectLieb Oxford bound
dc.subjectmolecular energies
dc.subjectexchange energy
dc.titleEmpirical analysis of the Lieb-Oxford bound in ions and molecules
dc.typeArtículos de revistas


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