摘要
A robust,simple,and efficient convergence workflow forGWcalculations 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 102D 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.
基金
supported by the Deutsche Forschungsgemeinschaft DFG(Project 537033066).
