Green’s Function Formulation of Quantum Defect Embedding Theory

Sheng, Nan; Vorwerk, Christian; Govoni, Marco; Galli, Giulia

doi:10.1021/acs.jctc.2c00240

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Green’s Function Formulation of Quantum Defect Embedding Theory

Sheng, Nan·Vorwerk, Christian·Govoni, Marco·Galli, Giulia

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Abstract

Here, we present a Green’s function formulation of the quantum defect embedding theory (QDET) where a double counting scheme is rigorously derived within the $G_0W_0$ 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.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY Carbon Defects Embedding Energy Hamiltonians

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Sheng, Nan, Vorwerk, Christian, Govoni, Marco, Galli, Giulia. 2022-06-01. Green’s Function Formulation of Quantum Defect Embedding Theory. https://doi.org/10.1021/acs.jctc.2c00240

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