Periodic Schrödinger operators with local defects and spectral pollution

DOI10.1137/110855545zbMATH Open1259.49075arXiv1111.3892OpenAlexW2022635315MaRDI QIDQ4907149FDOQ4907149

Authors: É. Cancès, Virginie Ehrlacher, Yvon Maday 

Publication date: 4 March 2013

Published in: SIAM Journal on Numerical Analysis (Search for Journal in Brave)

Abstract: 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.

Full work available at URL: https://arxiv.org/abs/1111.3892

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zbMATH Keywords

eigenvaluesspectral pollutionlocal defectsperiodic Schrödinger operators

Mathematics Subject Classification ID

Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Spectral theory and eigenvalue problems for partial differential equations (35P99) Miscellaneous topics in calculus of variations and optimal control (49N99) Variational methods for eigenvalues of operators (49R05)

Cited In (12)

• Numerical computation of eigenvalues in spectral gaps of Schrödinger operators
• On approximation of the eigenvalues of perturbed periodic Schrödinger operators
• The essential numerical range for unbounded linear operators
• Point defects in tight binding models for insulators
• On the eigenvalues of spectral gaps of elliptic PDEs on waveguides
• Non-consistent approximations of self-adjoint eigenproblems: application to the supercell method
• Introduction to first-principle simulation of molecular systems
• New convergence mode for the generalized spectrum approximation
• Block circulant and Toeplitz structures in the linearized Hartree-Fock equation on finite lattices: tensor approach
• Body-ordered approximations of atomic properties
• Fast tensor method for summation of long-range potentials on 3D lattices with defects.
• Grid-based lattice summation of electrostatic potentials by assembled rank-structured tensor approximation

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