Periodic Schrödinger operators with local defects and spectral pollution

Eric Cancès, Virginie Ehrlacher, Yvon Maday

Published 2011-11-16Version 1

This article deals with the numerical calculation of eigenvalues of perturbed periodic Schr\"odinger operators located in spectral gaps. Such operators are encountered in the modeling of the electronic structure of crystals with local defects, and of photonic crystals. The usual finite element Galerkin approximation is known to give rise to spectral pollution. In this article, we give a precise description of the corresponding spurious states. We then prove that the supercell model does not produce spectral pollution. Lastly, we extend results by Lewin and S\'er\'e on some no-pollution criteria. In particular, we prove that using approximate spectral projectors enables one to eliminate spectral pollution in a given spectral gap of the reference periodic Sch\"odinger operator.