Numerical Computation of the Density of States of Aperiodic Multiscale Schrödinger Operators

Abstract. Computing the electronic structure of incommensurate materials is a central challenge in condensed matter physics, requiring efficient ways to approximate spectral quantities such as the density of states (DoS). In this paper, we numerically investigate two distinct approaches for approximating the DoS of incommensurate Hamiltonians for small values of the incommensurability parameters [Formula: see text] (e.g., small twist angle, or small lattice mismatch): the first employs a momentum-space decomposition, and the second exploits a semiclassical expansion with respect to [Formula: see text]. In particular, we compare these two methods using a one-dimensional toy model. We check their consistency by comparing the asymptotic expansion terms of the DoS, and it is shown that, for full DoS, the two methods exhibit good agreement in the small [Formula: see text] limit, while discrepancies arise for less small [Formula: see text], which indicates the importance of higher-order corrections in the semiclassical method for such regimes. We find these discrepancies to be caused by oscillations in the DoS at the semiclassical analogues of Van Hove singularities, which can be explained qualitatively, and quantitatively for [Formula: see text] small enough, by a semiclassical approach. Reproducibility of computational results. This paper has been awarded the “SIAM Reproducibility Badge: Code and data available” as a recognition that the authors have followed reproducibility principles valued by SISC and the scientific computing community. Code and data that allow readers to reproduce the results in this paper are available at https://zenodo.org/records/20214148 and in the supplementary materials ( DOS_multiscale_supplementary_material.pdf [270KB], DOS_multiscale_supporting_data.zip [23.1MB]). [Formula: see text]