Tightened Lieb-Oxford Bound for Systems of Fixed Particle Number
| Contribuinte(s) |
UNIVERSIDADE DE SÃO PAULO |
|---|---|
| Data(s) |
20/10/2012
20/10/2012
2009
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| Resumo |
The 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. Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) FAPESP Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) CNPq U.S. National Science Foundation (NSF)[DMR-0325553] U.S. National Science Foundation (NSF) |
| Identificador |
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.5, n.4, p.798-807, 2009 1549-9618 http://producao.usp.br/handle/BDPI/29954 10.1021/ct8005634 |
| Idioma(s) |
eng |
| Publicador |
AMER CHEMICAL SOC |
| Relação |
Journal of Chemical Theory and Computation |
| Direitos |
restrictedAccess Copyright AMER CHEMICAL SOC |
| Palavras-Chave | #GENERALIZED-GRADIENT APPROXIMATION #QUANTUM MONTE-CARLO #DENSITY-FUNCTIONAL CALCULATIONS #EXCHANGE-CORRELATION-ENERGY #STATE CORRELATION ENERGIES #RARE-GAS DIMERS #DIATOMIC-MOLECULES #PERIODIC-SYSTEMS #DFT CALCULATIONS #BROKEN-SYMMETRY #Chemistry, Physical #Physics, Atomic, Molecular & Chemical |
| Tipo |
article original article publishedVersion |
