Mean-field models for disordered crystals

Abstract

In this article, we set up a functional setting for mean-field electronic structure models of Hartree-Fock or Kohn-Sham types for disordered crystals. The electrons are quantum particles and the nuclei are classical point-like articles whose positions and charges are random. We prove the existence of a minimizer of the energy per unit volume and the uniqueness of the ground state density of such disordered crystals, for the reduced Hartree-Fock model (rHF). We consider both (short-range) Yukawa and (long-range) Coulomb interactions. In the former case, we prove in addition that the rHF ground state density matrix satisfies a self-consistent equation, and that our model for disordered crystals is the thermodynamic limit of the supercell model.

Locations

• arXiv (Cornell University) - View - PDF
• HAL (Le Centre pour la Communication Scientifique Directe) - View - PDF