Optimized Lieb-Oxford bound for the exchange-correlation energy
نویسندگان
چکیده
منابع مشابه
Variable Lieb-Oxford bound satisfaction in a generalized gradient exchange-correlation functional.
We propose a different way to satisfy both gradient expansion limiting behavior and the Lieb-Oxford bound in a generalized gradient approximation exchange functional by extension of the Perdew-Burke-Ernzerhof (PBE) form. Motivation includes early and recent exploration of modified values for the gradient expansion coefficient in the PBE exchange-correlation functional (cf. the PBEsol functional...
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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-...
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Density-functional theory requires ever better exchange-correlation (xc) functionals for the ever more precise description of many-body effects on electronic structure. Universal constraints on the xc energy are important ingredients in the construction of improved functionals. Here we investigate one such universal property of xc functionals: the Lieb-Oxford lower bound on the exchange-correla...
متن کاملSeparation of the exchange-correlation potential into exchange plus correlation: An optimized effective potential approach.
Most approximate exchange-correlation functionals used within density-functional theory are constructed as the sum of two distinct contributions for exchange and correlation. Separating the exchange component from the entire functional is useful since, for exchange, exact relations exist under uniform density scaling and spin scaling. In the past, accurate exchange-correlation potentials have b...
متن کاملHyper-generalized-gradient functionals constructed from the Lieb-Oxford bound: implementation via local hybrids and thermochemical assessment.
In 2009 Odashima and Capelle (OC) showed a way to design a correlation-only density functional that satisfies a Lieb-Oxford bound on the correlation energy, without empirical parameters and even without additional theoretical parameters. However, they were only able to test a size-inconsistent version of it that employs total energies. Here, we show that their alternative size-consistent form t...
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ژورنال
عنوان ژورنال: Physical Review A
سال: 1999
ISSN: 1050-2947,1094-1622
DOI: 10.1103/physreva.59.3075