Recent developments in LIBXC - A comprehensive library of functionals for density functional theory

被引：552

作者：

Lehtola, Susi ^{[1
,4
]}

Steigemann, Conrad ^{[2
]}

Oliveira, Micael J. T. ^{[3
]}

Marques, Miguel A. L. ^{[2
]}

机构：

[1] Lawrence Berkeley Natl Lab, Chem Sci Div, Berkeley, CA 94720 USA

[2] Martin Luther Univ Halle Wittenberg, Inst Phys, D-06099 Halle, Germany

[3] Max Planck Inst Struct & Dynam Matter, Luruper Chaussee 149, D-22761 Hamburg, Germany

[4] Univ Helsinki, Dept Chem, POB 55, FI-00014 Helsinki, Finland

来源：

SOFTWAREX | 2018年 / 7卷

关键词：

Density functional theory; Exchange-correlation; Local density approximations; Generalized gradient approximations meta-GGA approximations; GENERALIZED GRADIENT APPROXIMATION; EXCHANGE; CHEMISTRY; HYBRID; DFT; GENERATION; ACCURACY; OCTOPUS; ATOMS; TOOL;

D O I：

10.1016/j.softx.2017.11.002

中图分类号：

TP31 [计算机软件];

学科分类号：

081202 ; 0835 ;

摘要：

LIBXC is a library of exchange-correlation functionals for density-functional theory. We are concerned with semi-local functionals (or the semi-local part of hybrid functionals), namely local-density approximations, generalized-gradient approximations, and meta-generalized-gradient approximations. Currently we include around 400 functionals for the exchange, correlation, and the kinetic energy, spanning more than 50 years of research. Moreover, LIBXC is by now used by more than 20 codes, not only from the atomic, molecular, and solid-state physics, but also from the quantum chemistry communities. (C) 2017 The Authors. Published by Elsevier B.V.

引用

页码：1 / 5

页数：5

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