Tightened Lieb-Oxford Bound for Systems of Fixed Particle Number

dc.creatorODASHIMA, Mariana M.
dc.creatorCAPELLE, Klaus
dc.creatorTRICKEY, S. B.
dc.date.accessioned2012-10-20T04:21:12Z
dc.date.accessioned2018-07-04T15:43:46Z
dc.date.available2012-10-20T04:21:12Z
dc.date.available2018-07-04T15:43:46Z
dc.date.created2012-10-20T04:21:12Z
dc.date.issued2009
dc.identifierJOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.5, n.4, p.798-807, 2009
dc.identifier1549-9618
dc.identifierhttp://producao.usp.br/handle/BDPI/29954
dc.identifier10.1021/ct8005634
dc.identifierhttp://dx.doi.org/10.1021/ct8005634
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1626594
dc.description.abstractThe Lieb-Oxford bound is a constraint upon approximate exchange-correlation functionals. We explore a nonempirical tightening of that bound in both universal and electron number-dependent form. The test functional is PBE. Regarding both atomization energies (slightly worsened) and bond lengths (slightly improved), we find the PBE functional to be remarkably insensitive to the value of the Lieb-Oxford bound. This both rationalizes the use of the original Lieb-Oxford constant in PBE and suggests that enhancement factors more sensitive to sharpened constraints await discovery.
dc.languageeng
dc.publisherAMER CHEMICAL SOC
dc.relationJournal of Chemical Theory and Computation
dc.rightsCopyright AMER CHEMICAL SOC
dc.rightsrestrictedAccess
dc.titleTightened Lieb-Oxford Bound for Systems of Fixed Particle Number
dc.typeArtículos de revistas


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