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

Authors: M.A.L. Marques, M.J.T. Oliveira, T. Burnus

Ref.: Computer Physics Communications 183, 2272-2281 (2012)

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.

DOI: 10.1016/j.cpc.2012.05.007

URL: arxiv.org