English

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

Other Condensed Matter 2015-02-03 v2 Chemical Physics

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.

Keywords

Cite

@article{arxiv.1411.1579,
  title  = {Gradient-dependent upper bound for the exchange-correlation energy and application to density functional theory},
  author = {L. A. Constantin and E. Fabiano and A. Terentjevs and F. Della Sala},
  journal= {arXiv preprint arXiv:1411.1579},
  year   = {2015}
}

Comments

5 pages, 2 figures

R2 v1 2026-06-22T06:49:51.414Z