Coupling interoperable software for quantum simulations of materials

ORAL

Abstract

The functionality of most materials depends critically on the integration of dissimilar components and on the interfaces that arise between them. The description of such heterogeneous components requires the development and deployment of first principles methods, coupled to appropriate dynamical descriptions of matter. For the prediction and design of multiple properties of materials, it is essential to develop interoperable codes which can be efficiently coupled to each other to perform complex tasks. We discuss the coupled use of the WEST (http://west-code.org) and Qbox (http://qboxcode.org) codes to simulate the structural and spectroscopic characterization of materials1, including calculations of the electronic properties of insulators and semiconductors hosting optically addressable spin-defects for quantum information science2. We present simulations that include machine learning techniques and hybrid classical-quantum computations aimed at studying both optically activated processes at finite temperature and strongly correlated states3.

[1] Nguyen et al., Phys. Rev. Lett. 122, 237402 (2019)
[2] Ma et al., Phys. Chem. Chem. Phys. (2020)
[3] Ma et al., npj Comput. Mater. 6, 85 (2020)

*This work was supported by MICCoM (U.S. Department of Energy/BES).

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Presenters

  • Marco Govoni

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

Authors

  • Marco Govoni

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

  • He Ma

    • Department of Chemistry, University of Chicago
    • Pritzker School of Molecular Engineering, University of Chicago
    • University of Chicago

  • Nan Sheng

    • Department of Chemistry, University of Chicago
    • Pritzker School of Molecular Engineering, University of Chicago

  • Sijia Dong

    • Argonne National Laboratory
    • Materials Science Division, Argonne National Laboratory

  • Francois Gygi

    • University of California Davis
    • University of California, Davis

  • Giulia Galli

    • The University of Chicago
    • Pritzker School of Molecular Engineering, The University of Chicago
    • Pritzker School of Molecular Engineering, University of Chicago
    • University of Chicago
    • Department of Chemistry, University of Chicago
    • Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory