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First-principles studies of strongly correlated states in defect spin qubits in diamond

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Abstract

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.

Graphical abstract: First-principles studies of strongly correlated states in defect spin qubits in diamond

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Article information


Submitted
30 Aug 2020
Accepted
21 Sep 2020
First published
24 Sep 2020

Phys. Chem. Chem. Phys., 2020, Advance Article
Article type
Paper

First-principles studies of strongly correlated states in defect spin qubits in diamond

H. Ma, N. Sheng, M. Govoni and G. Galli, Phys. Chem. Chem. Phys., 2020, Advance Article , DOI: 10.1039/D0CP04585C

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