QDET, DMET, and spin-flip TDDFT calculations reproduce the measured 1.30 eV emission of the iron impurity in aluminum nitride, and the paper defines a convergence protocol for these strongly correlated defect states.
Green's function formulation of quantum defect embedding theory
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Strongly correlated states of transition metal spin defects: the case of an iron impurity in aluminum nitride
QDET, DMET, and spin-flip TDDFT calculations reproduce the measured 1.30 eV emission of the iron impurity in aluminum nitride, and the paper defines a convergence protocol for these strongly correlated defect states.