Recent developments in LIBXC - A comprehensive library of functionals for density functional theory
Recent developments in LIBXC - A comprehensive library of functionals for density functional theory
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DOI：
10.1016/j.softx.2017.11.002
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发表时间：
2018-01-01
期刊：
影响因子：
3.4
通讯作者：
Marques, Miguel A. L.
中科院分区：
文献类型：
--
作者：
Lehtola, Susi;Steigemann, Conrad;Marques, Miguel A. L.
LIBXC是密度泛函理论的交换相关泛函库。我们关注的是半局部泛函（或混合泛函的半局部部分），即局部密度近似，广义梯度近似和亚广义梯度近似。目前，我们包括大约400个泛函的交换，相关性和动能，跨越50多年的研究。此外，LIBXC现在被20多个代码使用，不仅来自原子，分子和固态物理，而且来自量子化学社区。(C)2017作者由爱思唯尔公司出版
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.