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Corpus ID: 239049571

The complete inverse Kohn-Sham problem: from the density to the energy

@inproceedings{Liardi2021TheCI,
title={The complete inverse Kohn-Sham problem: from the density to the energy},
author={A. Liardi and F. Marino and Gianluca Col{\`o} and Xavier Roca-Maza and E. Vigezzi},
year={2021}
}

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… Expand

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