The complete inverse Kohn-Sham problem: from the density to the energy
Nuclear Theory
2022-03-14 v1 Strongly Correlated Electrons
Abstract
A complete solution to the inverse problem of Kohn-Sham (KS) density functional theory is proposed. Our method consists of two steps. First, the effective KS potential is determined from the ground state density of a given system. Then, the knowledge of the potentials along a path in the space of densities is exploited in a line integration formula to determine numerically the KS energy of that system. A possible choice for the density path is proposed. A benchmark in the case of a simplified yet realistic nuclear system is shown to be successful, so that the method seems promising for future applications.
Keywords
Cite
@article{arxiv.2110.11193,
title = {The complete inverse Kohn-Sham problem: from the density to the energy},
author = {A. Liardi and F. Marino and G. Colò and X. Roca-Maza and E. Vigezzi},
journal= {arXiv preprint arXiv:2110.11193},
year = {2022}
}