Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 18, Issue 6, Pages 3512-3522Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.2c00240
Keywords
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Funding
- MICCoM - U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division through Argonne National Laboratory [DE-AC02-06CH11357]
- Office of Science of the US Department of Energy [DE-AC02-05CH11231]
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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.
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.
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