English

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)

R2 v1 2026-06-21T12:09:26.035Z