A robust, simple, and efficient convergence workflow for GW calculations

Abstract

AbstractA robust, simple, and efficient convergence workflow for GW calculations in plane-wave-based codes is derived from more than 7000 GW calculations on a diverse dataset of 70 semiconducting and insulating solids divided into 60 bulk and 10 2D materials. The workflow can significantly accelerate material screening projects and high-precision single-system studies. Our method is based on two main results: The convergence of the two interdependent parameters in the numerical implementation of the dynamically screened Coulomb interaction W in a plane-wave basis set is accelerated by a ‘cheap first, expensive later’ coordinate search that maintains the same accuracy as a state-of-the-art convergence algorithm, but converges faster. In addition, we empirically establish the practical independence of the k-point grid and the aforementioned parameterization of W. Incorporating both results into one workflow dramatically speeds up convergence.