Convergence of the Planewave Approximations for Quantum Incommensurate Systems

TL;DR

This paper develops and analyzes new numerical methods based on planewave approximations to accurately compute the density of states in incommensurate quantum systems, overcoming challenges posed by loss of periodicity.

Contribution

It introduces a rigorous framework for the thermodynamic limit and proposes efficient planewave-based algorithms for incommensurate structures, supported by analysis and simulations.

Findings

Validated the thermodynamic limit of the density of states in real space

Developed efficient planewave numerical schemes for reciprocal space sampling

Demonstrated reliability and efficiency through numerical simulations

Abstract

Incommensurate structures arise from stacking single layers of low-dimensional materials on top of one another with misalignment such as an in-plane twist in orientation. While these structures are of significant physical interest, they pose many theoretical challenges due to the loss of periodicity. In this paper, we characterize the density of states of Schr\"{o}dinger operators in the weak sense for the incommensurate system and develop novel numerical methods to approximate them. In particular, we (i) justify the thermodynamic limit of the density of states in the real space formulation; and (ii) propose efficient numerical schemes to evaluate the density of states based on planewave approximations and reciprocal space sampling. We present both rigorous analysis and numerical simulations to support the reliability and efficiency of our numerical algorithms.