Supercell Calculations in the Reduced Hartree–Fock Model for Crystals with Local Defects
Résumé
In this article, we study the speed of convergence of the supercell reduced Hartree-Fock (rHF) model towards the whole space rHF model in the case where the crystal contains a local defect. We prove that, when the defect is charged, the defect energy in a supercell model converges to the full rHF defect energy with speed L−1, where L3 is the volume of the supercell. The convergence constant is identified as the Makov-Payne correction term when the crystal is isotropic cubic. The result is extended to the non-isotropic case.