English

Exchange functionals based on finite uniform electron gases

Chemical Physics 2017-05-01 v2 Other Condensed Matter Computational Physics

Abstract

We show how one can construct \alert{a simple} exchange functional by extending the well-know local-density approximation (LDA) to finite uniform electron gases. This new generalized local-density approximation (GLDA) functional uses only two quantities: the electron density ρ\rho and the curvature of the Fermi hole α\alpha. This alternative "rung 2" functional can be easily coupled with generalized-gradient approximation (GGA) functionals to form a new family of "rung 3" meta-GGA (MGGA) functionals that we have named factorizable MGGAs (FMGGAs). Comparisons are made with various LDA, GGA and MGGA functionals for atoms and molecules.

Keywords

Cite

@article{arxiv.1612.06022,
  title  = {Exchange functionals based on finite uniform electron gases},
  author = {Pierre-François Loos},
  journal= {arXiv preprint arXiv:1612.06022},
  year   = {2017}
}

Comments

20 pages, 5 figures and 2 tables

R2 v1 2026-06-22T17:27:40.229Z