When single layers of 2D materials are stacked on top of one another with a small twist in orientation, the resulting structure often involves incommensurate moiré patterns. In these patterns, the loss of angstrom-scale periodicity poses a significant theoretical challenge, and the new moiré length scale leads to emergent physical phenomena. The range of physics arising from twisted bilayers has led to significant advances that are shaping into a new field, twistronics. At the moiré scale, the large number of atoms in these systems can make their accurate simulation daunting, necessitating the development of efficient multiscale methods. In this Review, we summarize and compare such modelling methods — focusing in particular on density functional theory, tight-binding Hamiltonians and continuum models — and provide examples spanning a broad range of materials and geometries.

当2D材料的单层以很小的方向扭曲堆叠在一起时，所得的结构通常会出现不相称的波纹图案。在这些模式中，埃尺度周期性的损失提出了重大的理论挑战，而新的莫尔长度尺度导致出现了物理现象。扭曲双分子层所产生的物理学范围已导致显着的进步，这些进步正在形成一个新的领域，即旋扭学。在莫尔尺度上，这些系统中的大量原子会使它们的精确模拟令人生畏，因此有必要开发有效的多尺度方法。在本评论中，我们总结并比较了这些建模方法-尤其关注密度泛函理论，