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arXiv · 1512.08636

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

David Gontier·Salma Lahbabi
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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 $L^3$ 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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David Gontier, Salma Lahbabi. 2017-01-03. Supercell calculations in the reduced Hartree-Fock model for crystals with local defects. https://doi.org/10.1093/amrx%2Fabw010

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