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 and the curvature of the Fermi hole . 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