Authors
Sheng, Nan; Vorwerk, Christian; Govoni, Marco; Galli, Giulia
Abstract
We present a Greens function formulation of the quantum defect embedding theory (QDET) where a double counting scheme is rigorously derived within the G(0)W(0) approximation. We then show the robustness of our methodology by applying the theory with the newly derived scheme to several defects in diamond. Additionally, we discuss a strategy to obtain converged results as a function of the size and composition of the active space. Our results show that QDET is a promising approach to investigate strongly correlated states of defects in solids.