Green’s Function Formulation of Quantum Defect Embedding Theory
Nan Sheng, Christian Vorwerk, Marco Govoni, Giulia Galli
Abstract
We present a Green’s function formulation of the quantum defect embedding theory (QDET) where a double counting scheme is rigorously derived within the G0W0 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.
Topics & Concepts
EmbeddingRobustness (evolution)Scheme (mathematics)DiamondQuantumFunction (biology)Statistical physicsComputer sciencePhysicsQuantum mechanicsMathematicsMaterials scienceMathematical analysisChemistryArtificial intelligenceGeneComposite materialBiologyEvolutionary biologyBiochemistryDiamond and Carbon-based Materials ResearchElectronic and Structural Properties of OxidesHigh-pressure geophysics and materials