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 $ε$ (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 $ε$. In particular, we compare these two methods using a 1D 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 $ε$ limit, while discrepancies arise for less small $ε$, 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 $ε$ small enough, by a semiclassical approach.