Generalized gradient approximation model exchange holes for range-separated hybrids
Generalized gradient approximation model exchange holes for range-separated hybrids
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DOI：
10.1063/1.2921797
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发表时间：
2008-05-12
影响因子：
4.4
通讯作者：
Scuseria, Gustavo E.
中科院分区：
文献类型：
--
作者：
Henderson, Thomas M.;Janesko, Benjamin G.;Scuseria, Gustavo E.
我们提出了一个一般模型的球平均交换孔对应的广义梯度近似（GGA）交换功能。报告了几种常见GGA的参数。我们的模型基于Ernzerhof和Perdew的模型[J. Chem. Phys. 109，3313（1998）]。它通过精确地再现母体GGA的能量，并通过使范围分离的混合密度泛函的充分分析评估，改进了前者。分析结果和初步的热化学测试表明，我们的模型也改进了Iikura [J. Chem. Phys. 115，3540（2001）]的简单的基于局域密度的交换空穴模型。(c)2008年美国物理学会。
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 [J. Chem. Phys. 115, 3540 (2001)]. (c) 2008 American Institute of Physics.