Laboratoire Structures, Propriétés et Modélisation des Solides (SPMS), CNRS UMR 8580, École Centrale Paris, Grande Voie des Vignes, F-92295 Châtenay-Malabry, France.
J Chem Phys. 2013 Jan 14;138(2):021104. doi: 10.1063/1.4775591.
We analyze the performances of the parameter-free hybrid density functional PBE0-1/3 obtained combining the PBE generalized-gradient functional with a predefined amount of exact exchange of 1/3, as recently discussed by Cortona [J. Chem. Phys. 136, 086101 (2012)]. The numerical results that we have obtained for various properties, such as atomization energies (G2-148 dataset), weak interactions (NCB31 dataset), hydrogen-bond length optimizations, and dissociation energies (HB10 dataset), and vertical excitation energies, show an increased performance of PBE0-1/3 with respect to the widely used PBE0. We therefore propose to use one third as the mixing coefficient for the PBE-based hybrid functional.
我们分析了无参数混合密度泛函 PBE0-1/3 的性能，该泛函通过将 PBE 广义梯度泛函与预先设定的 1/3 精确交换相结合而得到，这是最近 Cortona [J. Chem. Phys. 136, 086101 (2012)] 讨论的。我们针对各种性质（例如原子化能（G2-148 数据集）、弱相互作用（NCB31 数据集）、氢键长度优化和离解能（HB10 数据集）以及垂直激发能）获得的数值结果表明，PBE0-1/3 的性能相对于广泛使用的 PBE0 有所提高。因此，我们建议将基于 PBE 的混合泛函的混合系数设置为三分之一。
