Supercell calculations in the reduced Hartree-Fock model for crystals with local defects
Mathematical Physics
2017-01-04 v2 math.MP
Abstract
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 , where 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.
Keywords
Cite
@article{arxiv.1512.08636,
title = {Supercell calculations in the reduced Hartree-Fock model for crystals with local defects},
author = {David Gontier and Salma Lahbabi},
journal= {arXiv preprint arXiv:1512.08636},
year = {2017}
}