A general penalty method for density-to-potential inversion
Atomic Physics
2020-05-22 v2 Chemical Physics
Abstract
A general penalty method is presented for the construction of of Kohn-Sham system for given density through Levy's constrained-search. The method uses a functional of one's choice. Different forms of are employed to calculate the kinetic energy and exchange-correlation potential of atoms, jellium spheres, and Hookium and consistency among results obtained from them is shown.
Cite
@article{arxiv.2004.03219,
title = {A general penalty method for density-to-potential inversion},
author = {Ashish Kumar and Manoj K. Harbola},
journal= {arXiv preprint arXiv:2004.03219},
year = {2020}
}