优化有效势方法中轨道相关的二阶标度反旋关联泛函
Orbital-dependent second-order scaled-opposite-spin correlation functionals in the optimized effective potential method
摘要：
分析了基于自旋分辨二阶关联能的关联优化有效势（OEP）泛函的性能。单和双激发的贡献的相对重要性，以及缩放相同和相反的自旋分量的效果进行了详细研究比较OEP结果与科恩-沙姆（KS）的数量通过反演程序使用准确的从头算电子密度。特别注意的是，特别是最近提出的标度反旋OEP功能[I。Grabowski，E. Fabiano和F. Della Sala，Phys. Rev. B，87，075103，（2013）]，这从计算的角度来看是最有利的。我们发现，对于高精度的一个仔细的，系统相关的，选择的缩放系数是必需的。我们分析了几个规模广泛的方法，这种选择。最后，我们发现，一个复合的方法，命名为OEP 2-SOSh，基于后SCF重新调整的相关能量可以产生高精度的许多属性，与最准确的OEP程序以前在文献中报道，但在大幅减少计算工作量。
英文摘要：
The performance of correlated optimized effective potential (OEP) functionals based on the spin-resolved second-order correlation energy is analyzed. The relative importance of singly- and doubly- excited contributions as well as the effect of scaling the same- and opposite- spin components is investigated in detail comparing OEP results with Kohn-Sham (KS) quantities determined via an inversion procedure using accurate ab initio electronic densities. Special attention is dedicated in particular to the recently proposed scaled-opposite-spin OEP functional [I. Grabowski, E. Fabiano and F. Della Sala, Phys. Rev. B, 87, 075103, (2013)] which is the most advantageous from a computational point of view. We find that for high accuracy a careful, system dependent, selection of the scaling coefficient is required. We analyze several size-extensive approaches for this selection. Finally, we find that a composite approach, named OEP2-SOSh, based on a post-SCF rescaling of the correlation energy can yield high accuracy for many properties, being comparable with the most accurate OEP procedures previously reported in the literature but at substantially reduced computational effort.
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