Dresden 2026 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 19: Poster Session
MM 19.7: Poster
Tuesday, March 10, 2026, 18:00–20:00, P5
A Hartree-Fock Analysis of the Finite Jellium Model — •Michael Píro and Jaroslav Hamrle — Czech Technical University, Prague, Czech Republic
A Hartree-Fock analysis of the ground-state electronic structure of the finite spherical jellium model is carried out for systems containing up to 520 electrons in a positive background field with densities ranging from 10−3 to 1. The study focuses on resolving the energy-level ordering, accurately characterizing the total energy contributions, and evaluating the performance of local exchange and kinetic-energy approximations. All calculations are performed on a high-resolution real-space grid. Significant discrepancies are observed between the exchange energy obtained from the Hartree-Fock approximation and that predicted by the local density approximation (LDA) evaluated at the computed electron densities, both in the inner region and near the surface of the system. To reconcile these differences, a refined expression for the local one-electron exchange energy density is proposed. In addition, the breakdown of the Thomas-Fermi kinetic-energy model near the surface is addressed by introducing an improved expression for the one-electron kinetic-energy density.
Keywords: Hartree-Fock approximation; exchange potential; jellium model; confined systems; kinetic energy