2021
DOI: 10.48550/arxiv.2110.11193
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The complete inverse Kohn-Sham problem: from the density to the energy

A. Liardi,
F. Marino,
G. Colò
et al.

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 nuc… Show more

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