论文标题
使用随机数来获得给定密度的Kohn-Sham潜力
Using random numbers to obtain Kohn-Sham potential for a given density
论文作者
论文摘要
多年来开发的大多数密度到优势反转方法遵循一般算法$ v_ {xc}^{i + 1}（\ textbf {r}）= v_ {xc}^{xc}^{i} {i} {i}（\ textbf {r}） $ΔV_{XC}（\ textbf {r}）= \ frac {ΔS[ρ]} {Δρ（\ textbf {r}）} \ big | _ | _ {ρ_i（\ textbf {\ textbf {r}）} - {r}} - } - } - } - } - } - } - \ frac {δs[ρ]} {Δρ（\ textbf {r}）} \ big | _ {ρ_0（\ textbf {r}）} $和$ s [ρ] $是一个适当选择的密度密度功能。在这项工作中，我们表明该算法可与随机数一起使用，以获得给定密度的交换相关潜力。这消除了在每个迭代步骤中评估功能$ s [ρ] $的需求。通过计算原子，簇和钩子的交换相关电位来证明该方法。
Most of the density-to-potential inversion methods developed over the years follow a general algorithm $ v_{xc}^{i+1}(\textbf{r}) = v_{xc}^{i}(\textbf{r}) + Δv_{xc}(\textbf{r})$, where $Δv_{xc}(\textbf{r}) = \frac{δS[ρ]}{δρ(\textbf{r})} \Big |_{ ρ_i(\textbf{r})} - \frac{δS[ρ]}{δρ(\textbf{r})}\Big|_{ ρ_0(\textbf{r})}$ and $S[ρ]$ is an appropriately chosen density functional. In this work we show that this algorithm can be used with random numbers to obtain the exchange-correlation potential for a given density. This obviates the need to evaluate the functional $S[ρ]$ in each iterative step. The method is demonstrated by calculating exchange-correlation potential of atoms, clusters and the Hookium.
