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

• Main Authors: Constantin, L. A, Fabiano, E, Terentjevs, A, Della Sala, F
• Format: Journal Article
• Language: English
• Published: 21-01-2015
• Subjects: Physics - Chemical Physics; Physics - Other Condensed Matter
• DOI: 10.48550/arxiv.1411.1579

Phys. Rev. B 91, 041120(R) (2015) 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.