English

Challenging the Lieb-Oxford Bound in a systematic way

Chemical Physics 2016-05-04 v3 Strongly Correlated Electrons

Abstract

The Lieb-Oxford bound, a nontrivial inequality for the indirect part of the many-body Coulomb repulsion in an electronic system, plays an important role in the construction of approximations in density functional theory. Using the wavefunction for strictly-correlated electrons of a given density, we turn the search over wavefunctions appearing in the original bound into a more manageable search over electron densities. This allows us to challenge the bound in a systematic way. We find that a maximizing density for the bound, if it exists, must have compact support. We also find that, at least for particle numbers N60N\le 60, a uniform density profile is not the most challenging for the bound. With our construction we improve the bound for N=2N=2 electrons that was originally found by Lieb and Oxford, we give a new lower bound to the constant appearing in the Lieb-Oxford inequality valid for any NN, and we provide an improved upper bound for the low-density uniform electron gas indirect energy.

Keywords

Cite

@article{arxiv.1508.01715,
  title  = {Challenging the Lieb-Oxford Bound in a systematic way},
  author = {Michael Seidl and Stefan Vuckovic and Paola Gori-Giorgi},
  journal= {arXiv preprint arXiv:1508.01715},
  year   = {2016}
}

Comments

accepted in Mol. Phys. in the special issue in honour of Andreas Savin; revised version with new calculations