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Article Dans Une Revue ESAIM: Mathematical Modelling and Numerical Analysis Année : 2016

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

Résumé

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.

Dates et versions

hal-01238623 , version 1 (06-12-2015)

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David Gontier, Salma Lahbabi. Convergence rates of supercell calculations in the reduced Hartree−Fock model. ESAIM: Mathematical Modelling and Numerical Analysis, 2016, 50 (5), pp.1403 - 1424. ⟨10.1051/m2an/2015084⟩. ⟨hal-01238623⟩
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