An Exact Double Counting Scheme for Quantum Defect Embedding Theory

ORAL

Abstract

We recently introduced a many-body embedding scheme, called quantum defect embedding theory (QDET), to describe strongly correlated defect states in solids [1,2,3]. In QDET, an effective Hamiltonian for the localized states of defects in solids is derived within many-body perturbation theory, and the effect of the environment is included within the constrained random-phase approximation. Here, we present an exact diagrammatic double counting correction scheme for QDET which allows for a systematic convergence of the electronic structure of defects as a function of the size of the active space. We demonstrate the wide applicability of our formalism by presenting results for molecules and spin defects in wide-band-gap semiconductors.

[1] He Ma, Marco Govoni and Giulia Galli. npj Computational Materials 6, 1, 1-8 (2020)

[2] He Ma, Nan Sheng, Marco Govoni and Giulia Galli. J. Chem. Theory Comput. 2021, 17, 4, 2116–2125 (2020)

[3] Nan Sheng, Christian Vorwerk, Marco Govoni and Giulia Galli. preprint arXiv:2105.04736 (2021)

*This work was supported by the Midwest Integrated Center for Computational Materials (MICCoM) as part of the Computational Materials Science Program funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences (DOE-BES).

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Presenters

  • Nan Sheng

    • University of Chicago

Authors

  • Nan Sheng

    • University of Chicago

  • Christian W Vorwerk

    • University of Chicago

  • Marco Govoni

    • Argonne National Laboratory

  • Giulia Galli

    • University of Chicago
    • University of Chicago and Argonne National Laboratory