论文标题
KOHN-SHAM电位的密度持续方法：筛选密度的作用
Density-inversion method for the Kohn-Sham potential: role of the screening density
论文作者
论文摘要
我们提出了一种转化给定密度的方法，并在共享密度的密度功能理论（DFT）中找到Kohn-Sham（KS）潜力。我们的方法采用了筛选密度的概念，该概念自然受到反转程序的约束，从而确保倒置的密度会导致具有正确的渐近行为的光滑KS电位。我们通过反转局部（LDA）和非本地（Hartree-fock和耦合簇）密度来证明我们方法的适用性；我们还展示了该方法如何用于减轻常见DFT电位中具有适当约束对筛选密度的自我互动的影响。
We present a method to invert a given density and find the Kohn-Sham (KS) potential in Density Functional Theory (DFT) which shares that density. Our method employs the concept of screening density, which is naturally constrained by the inversion procedure and thus ensures the density being inverted leads to a smooth KS potential with correct asymptotic behaviour. We demonstrate the applicability of our method by inverting both local (LDA) and non-local (Hartree-Fock and Coupled Cluster) densities; we also show how the method can be used to mitigate the effects of self-interactions in common DFT potentials with appropriate constraints on the screening density.
