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

Abstract

In solid state physics, electronic properties of crystalline materials are often inferred from the spectrum of periodic Schrödinger 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.