Local Spin-density Approximation Exchange-correlation Free-energy Functional
Chemical Physics
2015-06-17 v3 Other Condensed Matter
Abstract
An accurate analytical parametrization for the exchange-correlation free energy of the homogeneous electron gas, including interpolation for partial spin-polarization, is derived via thermodynamic analysis of recent restricted path integral Monte-Carlo (RPIMC) data. This parametrization constitutes the local spin density approximation (LSDA) for the exchange-correlation functional in density functional theory. The new finite-temperature LSDA reproduces the RPIMC data well, satisfies the correct high-density and low- and high- asymptotic limits, and is well-behaved beyond the range of the RPIMC data, suggestive of broad utility.
Cite
@article{arxiv.1311.4903,
title = {Local Spin-density Approximation Exchange-correlation Free-energy Functional},
author = {Valentin V. Karasiev and Travis Sjostrom and James Dufty and S. B. Trickey},
journal= {arXiv preprint arXiv:1311.4903},
year = {2015}
}