Recent developments in LIBXC - A comprehensive library of functionals for density functional theory
作者： Susi Lehtola , Conrad Steigemann , Micael J.T. Oliveira , Miguel A.L. Marques
DOI: 10.1016/J.SOFTX.2017.11.002
关键词: Density functional theory 、 Statistical physics 、 Quantum chemistry 、 Physics 、 Hybrid functional 、 Kinetic energy
摘要: Abstract 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 …
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