English

Using random numbers to obtain Kohn-Sham potential for a given density

Atomic Physics 2021-07-28 v1 Chemical Physics

Abstract

Most of the density-to-potential inversion methods developed over the years follow a general algorithm vxci+1(r)=vxci(r)+Δvxc(r) v_{xc}^{i+1}(\textbf{r}) = v_{xc}^{i}(\textbf{r}) + \Delta v_{xc}(\textbf{r}), where Δvxc(r)=δS[ρ]δρ(r)ρi(r)δS[ρ]δρ(r)ρ0(r)\Delta v_{xc}(\textbf{r}) = \frac{\delta S[\rho]}{\delta \rho(\textbf{r})} \Big |_{ \rho_i(\textbf{r})} - \frac{\delta S[\rho]}{\delta \rho(\textbf{r})}\Big|_{ \rho_0(\textbf{r})} and S[ρ]S[\rho] 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]S[\rho] in each iterative step. The method is demonstrated by calculating exchange-correlation potential of atoms, clusters and the Hookium.

Keywords

Cite

@article{arxiv.2006.00324,
  title  = {Using random numbers to obtain Kohn-Sham potential for a given density},
  author = {Ashish Kumar and Manoj K. Harbola},
  journal= {arXiv preprint arXiv:2006.00324},
  year   = {2021}
}
R2 v1 2026-06-23T15:55:58.385Z