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 the method seems promising for future applications.
Complete solution to the inverse Kohn-Sham problem: From the density to the energy / A. Liardi, F. Marino, G. Colo', X. Roca-Maza, E. Vigezzi. - In: PHYSICAL REVIEW C. - ISSN 2469-9985. - 105:3(2022 Mar 07), pp. 034309.034309-1-034309.034309-9. [10.1103/PhysRevC.105.034309]
Complete solution to the inverse Kohn-Sham problem: From the density to the energy
F. Marino
Secondo
;G. Colo';X. Roca-MazaPenultimo
;
2022
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 the method seems promising for future applications.File | Dimensione | Formato | |
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