skip to main content


Search for: All records

Award ID contains: 1906129

Note: When clicking on a Digital Object Identifier (DOI) number, you will be taken to an external site maintained by the publisher. Some full text articles may not yet be available without a charge during the embargo (administrative interval).
What is a DOI Number?

Some links on this page may take you to non-federal websites. Their policies may differ from this site.

  1. Momentum space transformations for incommensurate two-dimensional electronic structure calculations are fundamental for reducing computational cost and for representing the data in a more physically motivating format, as exemplified in the Bistritzer--MacDonald model [Proc. Natl. Acad. Sci. USA, 108 (2011), pp. 12233--12237]. However, these transformations can be difficult to implement in more complex systems such as when mechanical relaxation patterns are present. In this work, we aim for two objectives. First, we strive to simplify the understanding and implementation of this transformation by rigorously writing the transformations between the four relevant spaces, which we denote real space, configuration space, momentum space, and reciprocal space. This provides a straightforward algorithm for writing the complex momentum space model from the original real space model. Second, we implement this for twisted bilayer graphene with mechanical relaxation effects included. We also analyze the convergence rates of the approximations and show the tight-binding coupling range increases for smaller relative twists between layers, demonstrating that the 3-nearest neighbor coupling of the Bistritzer--MacDonald model is insufficient when mechanical relaxation is included for very small angles. We quantify this and verify with numerical simulation. 
    more » « less
    Free, publicly-accessible full text available December 31, 2024
  2. null (Ed.)
  3. null (Ed.)