English

Construction of the B88 exchange-energy functional in two dimensions

Strongly Correlated Electrons 2014-03-26 v1 Chemical Physics

Abstract

We construct a generalized-gradient approximation for the exchange-energy density of finite two-dimensional systems. Guided by non-empirical principles, we include the proper small-gradient limit and the proper tail for the exchange-hole potential. The observed performance is superior to that of the two-dimensional local-density approximation, which underlines the usefulness of the approach in practical applications.

Keywords

Cite

@article{arxiv.1403.6297,
  title  = {Construction of the B88 exchange-energy functional in two dimensions},
  author = {J. G. Vilhena and E. Rasanen and M. A. L. Marques and S. Pittalis},
  journal= {arXiv preprint arXiv:1403.6297},
  year   = {2014}
}