Green's function formulation of quantum defect embedding theory

Understand

We present a Green's 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.