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arXiv · 1507.00316

Convergence rates of supercell calculations in the reduced Hartree-Fock model

David Gontier·Salma Lahbabi
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Abstract

This article is concerned with the numerical simulations of perfect crystals. We study the rate of convergence of the reduced Hartree-Fock (rHF) model in a supercell towards the periodic rHF model in the whole space. We prove that, whenever the crystal is an insulator or a semi-conductor, the supercell energy per unit cell converges exponentially fast towards the periodic rHF energy per unit cell, with respect to the size of the supercell.

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David Gontier, Salma Lahbabi. 2015-07-01. Convergence rates of supercell calculations in the reduced Hartree-Fock model. https://doi.org/10.1051/m2an/2015084

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