Incommensurate Heterostructures in Momentum Space

Abstract

To make the investigation of electronic structure of incommensurate heterostructures computationally tractable, effective alternatives to Bloch theory must be developed. In [Multiscale Model. Simul., 15(2017), pp. 476--499] we developed and analyzed a real space scheme that exploits spatial ergodicity and near-sightedness. In the present work, we present an analogous scheme formulated in momentum space, which we prove has significant computational advantages in specific incommensurate systems of physical interest, e.g., bilayers of a specified class of materials with small rotation angles. We use our theoretical analysis to obtain estimates for improved rates of convergence with respect to total CPU time for our momentum space method that are confirmed in computational experiments.