Using random numbers to obtain KohnSham potential for a given density
Abstract
Most of the densitytopotential inversion methods developed over the years follow a general algorithm v_{xc}^{i+1} (r) = v_{xc}^{i} (r) + Δv_{xc} (r) , where Δv_{xc} (r) = δS [ ρ ]/δρ (r) _{∣ ρi (r)}  δS [ ρ ]/δρ (r) _{∣ ρ0 (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 exchangecorrelation 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 exchangecorrelation potential of atoms, clusters and the Hookium.
 Publication:

Chemical Physics Letters
 Pub Date:
 September 2021
 DOI:
 10.1016/j.cplett.2021.138851
 arXiv:
 arXiv:2006.00324
 Bibcode:
 2021CPL...77938851K
 Keywords:

 Density to potential inversion;
 Exchangecorrelation potential;
 KohnSham method;
 Physics  Atomic Physics;
 Physics  Chemical Physics
 EPrint:
 doi:10.1016/j.cplett.2021.138851