Libxc: a library of exchange and correlation functionals for density functional theory
Materials Science
2012-06-29 v2 Computational Physics
Abstract
The central quantity of density functional theory is the so-called exchange-correlation functional. This quantity encompasses all non-trivial many-body effects of the ground-state and has to be approximated in any practical application of the theory. For the past 50 years, hundreds of such approximations have appeared, with many successfully persisting in the electronic structure community and literature. Here, we present a library that contains routines to evaluate many of these functionals (around 180) and their derivatives.
Keywords
Cite
@article{arxiv.1203.1739,
title = {Libxc: a library of exchange and correlation functionals for density functional theory},
author = {Miguel A. L. Marques and Micael J. T. Oliveira and Tobias Burnus},
journal= {arXiv preprint arXiv:1203.1739},
year = {2012}
}
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15 pages