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

By Miguel A. L. Marques, Micael J. T. Oliveira, T. Burnus. Computer Physics Communications, 2012

572 citations recorded by the source corpus.

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. Program summary Program title : LIBXC Catalogue identifier : AEMU_v1_0 Program summary URL : http://cpc.cs.qub.ac.uk/summaries/AEMU_v1_0.html Program obtainable from : CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions : GNU Lesser General Public License version 3 No. of lines in distributed program, including test data, etc. : 87455 No. of bytes in distributed program, including test data, etc. : 945365 Distribution format : tar.gz Programming language : C with Fortran bindings. Computer : All. Operating system : All. RAM : N.A. Classification : 7.3, 16.1. 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. Solution method : The values of the energy functional and its derivatives are given in a real grid of mesh points. Running time : Typically much smaller than the remainder of the electronic structure code. The running time has a natural linear scaling with the number of grid points.

Subfields: Atomic and Molecular Physics, and Optics, Electrical and Electronic Engineering, Inorganic Chemistry

View Paper: https://www.semanticscholar.org/paper/eef1e62a5e40b562e89022b03bee0590bf6a18ca

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In Atomic and Molecular Physics, and Optics

In Electrical and Electronic Engineering

In Inorganic Chemistry

Citations in the corpus

The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table (2017, background): “o projectors per angular channel. The highest l projector is p of H-Mg (except for F and O where it is d), d for Al-Xe and Tl-Rn, and f for Cs-Hg except for Ba where it is d. wellover250XCfunctionals.[32]Foreachﬂavorofexchangecorrelation functional we deﬁne a standard and a stringent accuracy versio”
Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learning (2020, background): “A very large number, perhaps more than 500 4,5 , of such approximations have appeared in the literature over the last 50 years.”
Recent developments in libxc - A comprehensive library of functionals for density functional theory (2018, methodology): “libxc [9] is a library whose sole purpose is to include xc functionals that have been proposed in the literature.”
Recent developments in the ABINIT software package (2016, methodology): “The Libxc project [46] provides an implementation of almost all published exchange–correlation functionals, in a well tested, robust library which is released under the GNU Lesser General Public License (version 3.”
cp2k: atomistic simulations of condensed matter systems (2014, background): “An extended set of functionals is available through an external library (libxc) [49] or internal routines.”
Ab initio simulation of warm dense matter (2019, methodology): “The GDSMFB functional is accessed in the CP2K code using the library of exchange-correlation functionals (LIBXC) commonly supported by DFT codes [189, 190].”