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

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

2012-03-08

arxiv.org/abs/1203.1739v1

Physics

Condensed Matter

Materials Science

15 pages

Scientific paper

The central quantity of density functional theory is the so-called exchange-correlation functional. This quantity encompasses all non-trivial many-body effects and has to be approximated in any practical application of the theory. For the past 50 years, hundreds of such approximations have appeared, with more or less success in the community. Here, we present a library that contains routines to evaluate many of these functionals (around 180) and their derivatives.

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