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    Quantum Electronic Structure

    Quantum Embedding Theory for Strongly Correlated States in Materials
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    • He Ma
      He Ma
      Department of Chemistry, University of Chicago, Chicago, Illinois 60637, United States
      More by He Ma
      Orcidhttp://orcid.org/0000-0001-8987-8562
    • Nan Sheng
      Nan Sheng
      Department of Chemistry, University of Chicago, Chicago, Illinois 60637, United States
      More by Nan Sheng
    • Marco Govoni*
      Marco Govoni
      Pritzker School of Molecular Engineering, University of Chicago, Chicago, Illinois 60637, United States
      Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory, Lemont, Illinois 60439, United States
      *Email: [email protected]
      More by Marco Govoni
      Orcidhttp://orcid.org/0000-0001-6303-2403
    • Giulia Galli*
      Giulia Galli
      Pritzker School of Molecular Engineering, University of Chicago, Chicago, Illinois 60637, United States
      Department of Chemistry, University of Chicago, Chicago, Illinois 60637, United States
      Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory, Lemont, Illinois 60439, United States
      *Email: [email protected]
      More by Giulia Galli
      Orcidhttp://orcid.org/0000-0002-8001-5290
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    Journal of Chemical Theory and Computation

    Cite this: J. Chem. Theory Comput. 2021, 17, 4, 2116–2125
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    https://doi.org/10.1021/acs.jctc.0c01258
    Published March 19, 2021
    Copyright © 2021 American Chemical Society
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    Abstract

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    Quantum embedding theories are promising approaches to investigate strongly correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We present a detailed derivation of a quantum embedding theory recently introduced, which is based on the definition of effective Hamiltonians. The effect of the environment on a chosen active space is accounted for through screened Coulomb interactions evaluated using density functional theory. Importantly, the random phase approximation is not required, and the evaluation of virtual electronic orbitals is circumvented with algorithms previously developed in the context of calculations based on many-body perturbation theory. In addition, we generalize the quantum embedding theory to active spaces composed of orbitals that are not eigenstates of Kohn–Sham Hamiltonians. Finally, we report results for spin defects in semiconductors.

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    • Evaluation of matrix elements of screened Coulomb interaction (section 1), convergence tests for parameter NPDEP (section 2), convergence tests for parameter for size of active space (section 3), test for unscreened Coulomb interaction (section 4), and maximally localized Wannier functions of SrTiO3 (section 5) (PDF)

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    Journal of Chemical Theory and Computation

    Cite this: J. Chem. Theory Comput. 2021, 17, 4, 2116–2125
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jctc.0c01258
    Published March 19, 2021
    Copyright © 2021 American Chemical Society
    Request reuse permissions

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