Green's Function Formulation of Quantum Defect Embedding Theory

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.

Automated summary

In this study, we present a Green's function formulation of the quantum defect embedding theory and demonstrate its robustness by applying it to defects in diamond. Our results indicate that QDET is a promising approach to investigate strongly correlated states of defects in solids.