: Using a recently developed quantum embedding theory, we present first-principles calculations of strongly correlated states of spin defects in diamond. Using this theory, effective Hamiltonians are constructed, which can be solved by classical and quantum computers; the latter promise a much more favorable scaling as a function of system size than the former. In particular, we report a study on the neutral group-IV vacancy complexes in diamond, and we discuss their strongly correlated spin-singlet and spin-triplet excited states. Our results provide valuable predictions for experiments aimed at optical manipulation of these defects for quantum information technology applications.
First-principles studies of strongly correlated states in defect spin qubits in diamond / Ma, He; Sheng, Nan; Govoni, Marco; Galli, Giulia. - In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS. - ISSN 1463-9076. - 22:44(2020), pp. 25522-25527. [10.1039/d0cp04585c]