A new parametrization of exchange-correlation generalized gradient approximation functionals
A new parametrization of exchange-correlation generalized gradient approximation functionals
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DOI：
10.1063/1.1347371
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发表时间：
2001-04-01
影响因子：
4.4
通讯作者：
Handy, NC
中科院分区：
文献类型：
--
作者：
Boese, AD;Handy, NC
提出了一种新的“HCTH”广义梯度近似（GGA）泛函。它的 15 个参数已根据包含 407 个原子和分子系统的训练集的数据进行了细化。我们相信，大大增强的训练集意味着新函数 HCTH/407 比以前的 GGA 函数具有更大的通用性。提供了新泛函以及其他泛函的 407 集的统计数据。 (C) 2001 年美国物理研究所。
A new "HCTH" generalized gradient approximation (GGA) functional is presented. Its 15 parameters have been refined against data from a training set containing 407 atomic and molecular systems. We believe that the much enhanced training set means that the new functional HCTH/407 has a much greater universality than previous GGA functionals. Statistical data is presented for the 407 set for the new functional, as well as other functionals. (C) 2001 American Institute of Physics.