Towards fully automated GW band structure calculations: What we can learn from 60.000 self-energy evaluations
Asbjørn Rasmussen, Thorsten Deilmann, Kristian S. Thygesen
Abstract
Abstract We analyze a data set comprising 370 GW band structures of two-dimensional (2D) materials covering 14 different crystal structures and 52 chemical elements. The band structures contain a total of 61716 quasiparticle (QP) energies obtained from plane-wave-based one-shot G 0 W 0 @PBE calculations with full frequency integration. We investigate the distribution of key quantities, like the QP self-energy corrections and QP weights, and explore their dependence on chemical composition and magnetic state. The linear QP approximation is identified as a significant error source and we propose schemes for controlling and drastically reducing this error at low computational cost. We analyze the reliability of the 1/ N basis set extrapolation and find that is well-founded with a narrow distribution of coefficients of determination ( r 2 ) peaked very close to 1. Finally, we explore the accuracy of the scissors operator approximation and conclude that its validity is very limited. Our work represents a step towards the development of automatized workflows for high-throughput G 0 W 0 band structure calculations for solids.