General Electronic Structure Calculation Method for Twisted Systems

TL;DR

This paper introduces a versatile computational approach for modeling twisted two-dimensional materials, combining machine learning for structure relaxation with tight-binding and continuum models for electronic property calculations, enabling efficient analysis of twisted systems.

Contribution

It presents a general methodology integrating machine learning and traditional models to efficiently compute electronic structures of twisted 2D materials, filling a key gap in current computational techniques.

Findings

Successfully generated relaxed twisted structures for various 2D materials.

Calculated electronic properties using combined TB and continuum models.

Provided insights into electronic behaviors of different twisted 2D systems.

Abstract

In recent years, two-dimensional twisted systems have gained increasing attention. However, the calculation of electronic structures in twisted material has remained a challenge. To address this, we have developed a general computational methodology that can generate twisted geometries starting from monolayer structure and obtain the precisely relaxed twisted structure through a machine learning-based method. Then the electronic structure properties of the twisted material are calculated using tight-Binding (TB) and continuum model methods, thus the entire process requires minimal computational resources. In this paper, we first introduce the theoretical methods for generating twisted structures and computing their electronic properties. We then provide calculations and brief analyses of the electronic structure properties for several typical two-dimensional materials with different characteristics. This work serves as a solid foundation for researchers interested in studying twisted systems.