English

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 L1L^{-1}, where L3L^3 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}
}