Computational methods for 2D materials modelling

Materials with thickness ranging from a few nanometers to a single atomic layer present unprecedented opportunities to investigate new phases of matter constrained to the two-dimensional plane. Particle–particle Coulomb interaction is dramatically affected and shaped by the dimensionality reduction, driving well-established solid state theoretical approaches to their limit of applicability. Methodological developments in theoretical modelling and computational algorithms, in close interaction with experiments, led to the discovery of the extraordinary properties of two-dimensional materials, such as high carrier mobility, Dirac cone dispersion and bright exciton luminescence, and inspired new device design paradigms. This review aims to describe the computational techniques used to simulate and predict the optical, electronic and mechanical properties of two-dimensional materials, and to interpret experimental observations. In particular, we discuss in detail the particular challenges arising in the simulation of two-dimensional constrained fermions and quasiparticles, and we offer our perspective on the future directions in this field.