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arxiv: 1512.08636 · v2 · pith:YROPRCGZnew · submitted 2015-12-29 · 🧮 math-ph · math.MP

Supercell calculations in the reduced Hartree-Fock model for crystals with local defects

classification 🧮 math-ph math.MP
keywords defectmodelsupercellcaseconvergencecrystalenergyhartree-fock
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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 $L^3$ 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.

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