Gradient-dependent upper bound for the exchange-correlation energy and application to density functional theory

Abstract

We propose a simple gradient-dependent bound for the exchange-correlation energy (sLL), based on the recent non-local bound derived by Lewin and Lieb. We show that sLL is equivalent to the original Lieb-Oxford bound in rapidly-varying density cases but it is tighter for slowly-varying density systems. To show the utility of the sLL bound we apply it to the construction of simple semilocal and non-local exchange and correlation functionals. In both cases improved results, with respect to the use of Lieb-Oxford bound, are obtained showing the power of the sLL bound.

5 pages, 2 figures

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Cited by in corpus (8)

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• Semilocal density functional theory with correct surface asymptotics
• Challenging the Lieb-Oxford Bound in a systematic way
• Subsystem density functional theory with meta generalized gradient approximation exchange-correlation functionals
• Improving the applicability of the Pauli kinetic energy density based semilocal functional for solids
• Hartree potential dependent exchange functional
• Testing and Using the Lewin-Lieb Bound in Density Functional Theory
• Improved electronic structure prediction of chalcopyrite semiconductors from a semilocal density functional based on Pauli kinetic energy enhancement factor