Testing and Using the Lewin-Lieb Bound in Density Functional Theory
Chemical Physics
2014-12-25 v2 Other Condensed Matter
Abstract
Lewin and Lieb have recently proven several new bounds on the exchange-correlation energy that complement the Lieb-Oxford bound. We test these bounds for atoms, for slowly-varying gases, and for Hooke's atom, finding them usually less strict than the Lieb-Oxford bound. However, we also show that, if a generalized gradient approximation (GGA) is to guarantee satisfaction of the new bounds for all densities, new restrictions on the the exchange-correlation enhancement factor are implied.
Keywords
Cite
@article{arxiv.1410.7838,
title = {Testing and Using the Lewin-Lieb Bound in Density Functional Theory},
author = {David V. Feinblum and John Kenison and Kieron Burke},
journal= {arXiv preprint arXiv:1410.7838},
year = {2014}
}