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

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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Cited by in corpus (14)

• Quantum Embedding Theory for Strongly-correlated States in Materials
• Diamond quantum thermometry: From foundations to applications
• Quantum-centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions
• Photoluminescence spectra of point defects in semiconductors: validation of first principles calculations
• Green's function formulation of quantum defect embedding theory
• Quantum embedding methods for correlated excited states of point defects: Case studies and challenges
• GPU Acceleration of Large-Scale Full-Frequency GW Calculations
• Excited state properties of point defects in semiconductors and insulators investigated with time-dependent density functional theory
• Simulating the electronic structure of spin defects on quantum computers
• Ab initio Quantum Simulation of Strongly Correlated Materials with Quantum Embedding
• Discovery of Atomic Clock-Like Spin Defects in Simple Oxides from First Principles
• Advances in Quantum Defect Embedding Theory
• GPU-Accelerated Solution of the Bethe-Salpeter Equation for Large and Heterogeneous Systems
• Many-body perturbation theory with hybrid density functional theory starting points accelerated by adaptively compressed exchange