2018 | 2017 | 2016 | 2015 | 2014 | 2013 | 2012 | 2011 | 2010 | 2009 | 2008

libxc - a library of exchange and correlation functionals

Authors: M.A.L. Marques

Ref.: ABINIT 2009 - 4th developer workshop, organized by P. Blaise et al., Autrans (France) 24-27/3/2009 (2009)

Abstract: The central quantity of density functional theory is the so-called exchange-correlation energy functional. Many approximations exist for it (probably of the order of 150-200), and they are usually arranged in families (LDA, GGA, meta-GGAs, etc.) In spite of these theoretical advances, most computer codes only include a very limited quantity of functionals, typically around 10-15. This choice usually contains the most popular variants, like the Perdew-Zunger or the Perdew-Wang LDAs, or the PBE or BLYP GGAs, but misses many of the old functionals (that are important to reproduce old results) or some of the most recent developments. With this in mind, we have developed libxc, a library of exchange and correlation functionals. This library already includes more than 100 functionals, is available under the LGPL license, and can be easily called both from C and Fortran. Furthermore, it also particularly adapted not only for ground-state calculations, but also for response calculations, as it includes higher derivatives of the exchange-correlation energy.

URL: Download, www.abinit.org