MoireStudio: A Universal Twisted Electronic Structure Calculation Package

TL;DR

MoireStudio is a versatile Python package that simplifies the calculation of electronic structures in twisted 2D material systems, supporting various models, relaxations, and large-scale computations.

Contribution

It introduces a comprehensive, user-friendly software tool for twisted electronic structure calculations applicable to diverse 2D material combinations.

Findings

Supports arbitrary 2D material combinations

Includes full relaxation effects in calculations

Enables large-scale parallel computations

Abstract

Twistronics is an emerging and captivating field in condensed matter physics and material science. However, accurately and efficiently calculating the electronic structures of twisted systems remains a significant challenge. To address this, we have developed MoireStudio, a universal Python-based computational package for twisted electronic structures. Its functionalities include commensurate structure search, structure generation, parameterization, and construction for tight-binding models and continuum models, and the precise incorporation of full relaxation effects. The package is applicable to arbitrary combinations of two-dimensional materials, including rectangular lattices and heterostructures. User-friendly and easy to use, MoireStudio supports parallel large-scale computations, provides visualization capabilities, and offers interfaces with third-party software. It is poised to become a convenient and powerful tool for researchers in twistronics fields.