Mean-field models for disordered crystals (Q388181)

The purpose of the paper is to initiate the study of mean-field models for an infinite interaction disordered quantum crystal. The authors establish a functional setting for mean-field electronic structure models of Hartree-Fock or Kohn-Sham types for disordered quantum systems. Some properties of stochastic fermionic one-body density matrices are established assuming that they are stationary under the ergodic action of a translation group. The problem of solving Poisson's equation for a given stationary charge distribution is investigated using the Yukawa potential to appropriately define the Coulomb self-interaction in the limit when the Yukawa parameter goes to zero. Moreover, a specific mean-field model is studied for a disordered crystal where the nuclei are classical particles whose positions and charges are random. The existence of a minimizer of the energy per unit volume and the uniqueness of the ground state density are proved. Also, it is proved that in the Yukawa case, the model is actually the thermodynamic limit of the supercell reduced Hartree-Fock theory (the system is confined to a box with periodic boundary conditions).