Numerical methods for efficient GW calculations and the applications in low-dimensional systems

Abstract

The GW approximation of quasiparticle self-energy is a well-established method for quantitative description of single-particle excitations and has been successfully applied to a wide range of systems. However, the relatively huge computational cost and non-trivial convergence behavior hinder the applications of the GW approximation in large and complex material systems. Due to the recent interests in low-dimensional materials, such as two-dimensional nanosheets and nanoclusters, people have devoted a lot of effort to designing novel numerical methods for efficient and accurate prediction of quasiparticle excitations in low-dimensional materials. This topical review recaps the basic concepts of the GW approximation and then presents several conventional code implementations. We also go through some of the most recent advances in innovative GW approximation methods and reformulations, focusing on applications to two-dimensional and zero-dimensional systems.

Computational Discovery of Intermolecular Singlet Fission Materials Using Many-Body Perturbation Theory

“…The following is a brief description of the GW+BSE formalism. For in-depth reviews, the reader is referred to refs and − .…”