Modified-operator method for the calculation of band diagrams of crystalline materials

DOI10.1090/MCOM/3897MaRDI QIDQ6203460zbMATH OpenFDO

Authors

Publication date 28 February 2024

Published in Mathematics of Computation (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/2210.00442

zbMATH Keywords

error analysisnumerical analysisperiodic Schrödinger operatorseigenvalue problems on the torus

Mathematics Subject Classification ID

Numerical integration (65D30) Numerical computation of eigenvalues and eigenvectors of matrices (65F15) Lasers, masers, optical bistability, nonlinear optics (78A60) A priori estimates in context of PDEs (35B45) NLS equations (nonlinear Schrödinger equations) (35Q55) 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) Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) Mesh generation, refinement, and adaptive methods for boundary value problems involving PDEs (65N50) Electromagnetic effects in solid mechanics (74F15) Applications to the sciences (65Z05) Crystalline structure (74E15) Statistical mechanics of nanostructures and nanoparticles (82D80)

Abstract: In solid state physics, electronic properties of crystalline materials are often inferred from the spectrum of periodic Schr"odinger operators. As a consequence of Bloch's theorem, the numerical computation of electronic quantities of interest involves computing derivatives or integrals over the Brillouin zone of so-called energy bands, which are piecewise smooth, Lipschitz continuous periodic functions obtained by solving a parametrized elliptic eigenvalue problem on a Hilbert space of periodic functions. Classical discretization strategies for resolving these eigenvalue problems produce approximate energy bands that are either non-periodic or discontinuous, both of which cause difficulty when computing numerical derivatives or employing numerical quadrature. In this article, we study an alternative discretization strategy based on an ad hoc operator modification approach. While specific instances of this approach have been proposed in the physics literature, we introduce here a systematic formulation of this operator modification approach. We derive a priori error estimates for the resulting energy bands and we show that these bands are periodic and can be made arbitrarily smooth (away from band crossings) by adjusting suitable parameters in the operator modification approach. Numerical experiments involving a toy model in 1D, graphene in 2D, and silicon in 3D validate our theoretical results and showcase the efficiency of the operator modification approach.

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Cites work

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Cited in

(1)

• A scalable two-level domain decomposition eigensolver for periodic Schrödinger eigenstates in anisotropically expanding domains

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