The complete inverse Kohn-Sham problem: from the density to the energy
arXiv:2110.11193 · doi:10.1103/PhysRevC.105.034309
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.
References in corpus (7)
- A Guided Tour of Ab Initio Nuclear Many-Body Theory
- Inverse Kohn-Sham Density Functional Theory: Progress and Challenges
- KS-pies: Kohn-Sham Inversion Toolkit
- Nuclear energy density functionals grounded in ab initio calculations
- Building Kohn-Sham potentials for ground and excited states
- Comparing different density-matrix expansions for long-range pion exchange
- Nuclear energy density functionals from empirical ground-state densities