Complete solution to the inverse Kohn-Sham problem: From the density to the energy
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 de...
| Autores: | , , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2022 |
| País: | España |
| Institución: | Universidad de Barcelona |
| Repositorio: | Dipòsit Digital de la UB |
| OAI Identifier: | oai:diposit.ub.edu:2445/215889 |
| Acceso en línea: | https://hdl.handle.net/2445/215889 |
| Access Level: | acceso abierto |
| Palabra clave: | Teoria del funcional de densitat Física nuclear Estructura nuclear Density functionals Nuclear physics Nuclear structure |
| Sumario: | 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. |
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