Work

Self-consistent layer-projected scissors operator for band structures of two-dimensional van der Waals materials with large unit cells

Year: 2025

Type: article

Abstract: The authors present here a fast and accurate method to compute quasiparticle band structures of van der Waals heterostructures. A self-consistent layer-projected scissors (LAPS) operator corrects intralayer and interlayer self-energy effects, capturing charge redistribution and hybridization while avoiding supercell artifacts. The method achieves excellent agreement with state-of-the-art many-body calculations at a fraction of the cost, enabling realistic simulations of multilayer systems and moir\'e heterostructures with tens of thousands of atoms. Applications to MoS${}_{2}$ films, MoS${}_{2}$/WS${}_{2}$ bilayers, and MoSe${}_{2}$/WS${}_{2}$ moir\'e structures showcase its predictive power for complex 2D materials.

Source: Physical review. B./Physical review. B

DOI: 10.1103/2y5s-qcw9