Supercell Calculations in the Reduced Hartree–Fock Model for Crystals with Local Defects - Archive ouverte HAL
Journal Articles Applied Mathematics Research eXpress Year : 2017

Supercell Calculations in the Reduced Hartree–Fock Model for Crystals with Local Defects

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 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.

Dates and versions

hal-01436596 , version 1 (16-01-2017)

Identifiers

Cite

David Gontier, Salma Lahbabi. Supercell Calculations in the Reduced Hartree–Fock Model for Crystals with Local Defects. Applied Mathematics Research eXpress, 2017, 2017 (1), pp.1-64. ⟨10.1093/amrx/abw010⟩. ⟨hal-01436596⟩
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