Non-consistent approximations of self-adjoint eigenproblems: application to the supercell method
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Schrödinger operator, Schrödinger equation (35J10) Estimates of eigenvalues in context of PDEs (35P15) Stability and convergence of numerical methods for boundary value problems involving PDEs (65N12) Error bounds for boundary value problems involving PDEs (65N15) Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25)
Abstract: In this article, we introduce a general theoretical framework to analyze non-consistent approximations of the discrete eigenmodes of a self-adjoint operator. We focus in particular on the discrete eigenvalues laying in spectral gaps. We first provide a priori error estimates on the eigenvalues and eigenvectors in the absence of spectral pollution. We then show that the supercell method for perturbed periodic Schr"odinger operators falls into the scope of our study. We prove that this method is spectral pollution free, and we derive optimal convergence rates for the planewave discretization method, taking numerical integration errors into account. Some numerical illustrations are provided.
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Cites work
- scientific article; zbMATH DE number 3818979 (Why is no real title available?)
- scientific article; zbMATH DE number 3622441 (Why is no real title available?)
- scientific article; zbMATH DE number 1962904 (Why is no real title available?)
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Cited in
(5)- A priori error estimates for finite element approximations to eigenvalues and eigenfunctions of the Laplace-Beltrami operator
- Discretization error cancellation in the plane-wave approximation of periodic Hamiltonians with Coulomb singularities
- Periodic Schrödinger operators with local defects and spectral pollution
- Finite-size effects in response functions of molecular systems
- Introduction to first-principle simulation of molecular systems
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