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

被引:453
作者
Marques, Miguel A. L. [1 ,2 ]
Oliveira, Micael J. T. [3 ]
Burnus, Tobias [4 ,5 ,6 ]
机构
[1] Univ Lyon, F-69000 Lyon, France
[2] Univ Lyon 1, CNRS, UMR 5586, LPMCN, F-69622 Villeurbanne, France
[3] Univ Coimbra, Ctr Computat Phys, P-3004516 Coimbra, Portugal
[4] Forschungszentrum Julich, Peter Grunberg Inst, D-52425 Julich, Germany
[5] Forschungszentrum Julich, Inst Adv Simulat, D-52425 Julich, Germany
[6] Julich Aachen Res Alliance, D-52425 Julich, Germany
关键词
Density functional theory; Density functionals; Local density approximation; Generalized gradient approximation; Hybrid functionals; GENERALIZED GRADIENT APPROXIMATION; KINETIC-ENERGY FUNCTIONALS; THOMAS-FERMI; ELECTRON-GAS; ADIABATIC CONNECTION; ACCURATE; ATOMS; MOLECULES; SYSTEMS; SOLIDS;
D O I
10.1016/j.cpc.2012.05.007
中图分类号
TP39 [计算机的应用];
学科分类号
081203 ; 0835 ;
摘要
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. (C) 2012 Elsevier B.V. All rights reserved.
引用
收藏
页码:2272 / 2281
页数:10
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