Libxc: A library of exchange and correlation functionals for density functional theory

Published: 1 January 2012| Version 1 | DOI: 10.17632/b8kg5k528x.1
Miguel A.L. Marques, Micael J.T. Oliveira, Tobias Burnus


This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) 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 ... Title of program: LIBXC Catalogue Id: AEMU_v1_0 Nature of problem Evaluation of the exchange-correlation energy functional and its derivatives. This is a fundamental part of any atomic, molecular, or solid-state code that uses density-functional theory. Versions of this program held in the CPC repository in Mendeley Data AEMU_v1_0; LIBXC; 10.1016/j.cpc.2012.05.007



Physical Chemistry, Surface Science, Condensed Matter Physics, Molecular Physics, Computational Physics