Sorbonne Universités, UPMC Univ Paris 06, UMR 7616, Laboratoire de Chimie Théorique, F-75005 Paris, France.
J Chem Phys. 2014 Feb 28;140(8):084107. doi: 10.1063/1.4865963.
We extend the previously proposed one-parameter double-hybrid density-functional theory [K. Sharkas, J. Toulouse, and A. Savin, J. Chem. Phys. 134, 064113 (2011)] to meta-generalized-gradient-approximation (meta-GGA) exchange-correlation density functionals. We construct several variants of one-parameter double-hybrid approximations using the Tao-Perdew-Staroverov-Scuseria (TPSS) meta-GGA functional and test them on test sets of atomization energies and reaction barrier heights. The most accurate variant uses the uniform coordinate scaling of the density and of the kinetic energy density in the correlation functional, and improves over both standard Kohn-Sham TPSS and second-order Møller-Plesset calculations.
我们将先前提出的单参数双杂交密度泛函理论[K. Sharkas、J. Toulouse 和 A. Savin，J. Chem. Phys. 134, 064113（2011）]扩展到了元广义梯度近似（meta-GGA）交换相关密度泛函。我们使用 Tao-Perdew-Staroverov-Scuseria（TPSS）元 GGA 泛函构建了几个单参数双杂交近似的变体，并在原子化能和反应势垒高度的测试集上对它们进行了测试。最准确的变体使用密度和相关函数中动能密度的均匀坐标缩放，并且优于标准 Kohn-Sham TPSS 和二阶 Møller-Plesset 计算。
