Abstract:The optical spectra of neutral oxygen vacancies ($F^0$ centers) in the bulk MgO lattice was investigated using density matrix embedding theory. The impurity Hamiltonian was solved with the complete active space self-consistent field (CAS-DMET) and second-order n-electron valence state perturbation theory (NEVPT2-DMET) multireference methods. To estimate defect-localized vertical excitation energies at the non-embedding and thermodynamic limits, a double extrapolation scheme was employed. The extrapolated NEVPT… Show more
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