Electronic Structure of Incommensurate Materials using Momentum Space
Speaker:
Daniel Massatt, University of Minnesota - Twin Cities
Date and Time:
Thursday, May 31, 2018 - 9:30am to 9:50am
Location:
Fields Institute, Room 230
Abstract:
To make the investigation of electronic structure of incommensurate heterostructures computationally tractable, effective alternatives to Bloch theory must be developed. In previous work, we developed and analyzed a real space scheme that exploits spatial ergodicity and near-sightedness. Here 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.