Simple eigenvalue-self-consistent $\barΔGW_{0}$

Abstract

We derive a general form of eigenvalue self-consistency for $GW_{0}$ in the time domain and use it to obtain a simplified postprocessing eigenvalue self-consistency, which we label $\barΔGW_{0}$. The method costs the same as a one-shot $G_{0}W_{0}$ when the latter gives the full frequency-domain (or time-domain) matrix element of the self-energy. The accuracy of $\barΔGW_{0}$ increases with system size, as demonstrated here by comparison to other $GW$ self-consistency results and to CCSD(T) predictions. When combined with the large-scale stochastic $G_{0}W_{0}$ formulation $\barΔGW_{0}$ is applicable to very large systems, as exemplified by periodic supercells of semiconductors and insulators with 2048 valence electrons. For molecules the error of our eventual partially self-consistent approach starts at about 0.2eV for small molecules and decreases to 0.05eV for large ones, while for the periodic solids studied here the mean-absolute-error is only 0.03eV.