用于范围分离杂化的广义梯度近似模型交换空穴。
Generalized gradient approximation model exchange holes for range-separated hybrids.
作者信息
Henderson Thomas M, Janesko Benjamin G, Scuseria Gustavo E
机构信息
Department of Chemistry, Rice University, 6100 Main Street, Houston, Texas 77005-1892, USA.
出版信息
J Chem Phys. 2008 May 21;128(19):194105. doi: 10.1063/1.2921797.
Abstract
We propose a general model for the spherically averaged exchange hole corresponding to a generalized gradient approximation (GGA) exchange functional. Parameters are reported for several common GGAs. Our model is based upon that of Ernzerhof and Perdew [J. Chem. Phys. 109, 3313 (1998)]. It improves upon the former by precisely reproducing the energy of the parent GGA, and by enabling fully analytic evaluation of range-separated hybrid density functionals. Analytic results and preliminary thermochemical tests indicate that our model also improves upon the simple, local-density-based exchange hole model of Iikura et al. [J. Chem. Phys. 115, 3540 (2001)].
摘要
我们提出了一个与广义梯度近似（GGA）交换泛函相对应的球平均交换空穴的通用模型。报告了几种常见GGA的参数。我们的模型基于Ernzerhof和Perdew [《化学物理杂志》109, 3313 (1998)] 的模型。它通过精确再现母体GGA的能量，并通过实现对范围分离的杂化密度泛函的完全解析评估，对前者进行了改进。解析结果和初步热化学测试表明，我们的模型也优于Iikura等人 [《化学物理杂志》115, 3540 (2001)] 基于简单局域密度的交换空穴模型。
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