Non-empirical 'derivation' of B88 exchange functional
Materials Science
2011-01-19 v2 Chemical Physics
Abstract
The B88 exchange energy density functional (created by Becke in 1988) is a crucial part of the most popular density functional in use today, B3LYP. B88 contains one empirical parameter which was fitted to Hartree-Fock exchange energies for the noble gas atoms. We show how local approximations to exchange become relatively exact under a very specific approach to the limit of large numbers, but that the usual gradient expansion does not. The leading corrections can be captured by generalized gradient approximations, producing a non-empirical derivation of the parameter in B88.
Cite
@article{arxiv.0902.1491,
title = {Non-empirical 'derivation' of B88 exchange functional},
author = {Peter Elliott and Kieron Burke},
journal= {arXiv preprint arXiv:0902.1491},
year = {2011}
}
Comments
8 pages, 8 figures Fixed typo in Eq. (10)