General electronic structure calculation method for twisted systems

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