First-principles theory of highly correlated electronic states in semiconductor spin qubits

ORAL

Abstract

Point defects in wide-gap semiconductors are promising platforms for quantum sensing applications and quantum networks. We present a quantum embedding theory to describe highly correlated electronic states of point defects that are not addressable by conventional density functional theory. We describe the implementation of the method, built on the coupling of the Qbox (www.qboxcode.org/) and WEST (http://www.west-code.org) codes [1], and we demonstrate its accuracy and efficiency for the nitrogen-vacancy center in diamond and several other defects in diamond and SiC.

[1] N. L. Nguyen, H. Ma, M. Govoni, F. Gygi, and G. Galli, Physical Review Letters. 122, 237402 (2019).

*Supported by the Midwest Integrated Center for Computational Materials (MICCoM) as part of the Computational Materials Sciences Program funded by DOE/BES

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Presenters

  • He Ma

    • Pritzker School of Molecular Engineering, University of Chicago, Chicago, IL 60637, USA
    • University of Chicago
    • Chemistry, University of Chicago

Authors

  • He Ma

    • Pritzker School of Molecular Engineering, University of Chicago, Chicago, IL 60637, USA
    • University of Chicago
    • Chemistry, University of Chicago

  • Marco Govoni

    • Materials Science Division, Argonne National Laboratory
    • Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory
    • Argonne National Laboratory
    • Argonne National Lab
    • Argonne Natl Lab

  • Giulia Galli

    • University of Chicago
    • Pritzker School of Molecular Engineering, University of Chicago
    • Pritzker School of Molecular Engineering, University of Chicago, Chicago, IL 60637, USA
    • University of Chicago and Argonne National Laboratory
    • Pritzker School of Molecular Engineering, The University of Chicago