First-principles Studies of Strongly Correlated States in Defect Spin Qubits in Diamond

• URL: http://arxiv.org/abs/2008.13283v3
• Date: Mon, 21 Sep 2020 21:10:51 GMT
• Title: First-principles Studies of Strongly Correlated States in Defect Spin Qubits in Diamond
• Authors: He Ma, Nan Sheng, Marco Govoni and Giulia Galli
• Abstract summary: We present first principles calculations of strongly correlated states of spin defects in diamond. Within this theory, effective Hamiltonians are constructed, which can be solved by classical and quantum computers.
• Score: 2.3398944692275476
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: Using a recently developed quantum embedding theory, we present first principles calculations of strongly correlated states of spin defects in diamond. Within 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 of 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.

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