Large scale GW and BSE calculations using interoperable software building blocks

ORAL

Abstract

The modeling of light-matter interaction in complex heterogenous systems is key to several materials design problems. A microscopic modeling of two-particle correlation functions requires the solution of the Bethe-Salpeter equation (BSE) based on many body perturbation theory. However, the application of BSE-GW calculations to complex nanostructured, disordered or defective materials has been hindered by high computational costs. We present a method, implemented into interoperable software building blocks, to compute optical spectra and exciton binding energies based on the solution of the Liouville equation and the calculation of the screened Coulomb interaction in finite field. The method does not require the explicit evaluation of dielectric matrices nor of virtual electronic states, and can be easily applied to large systems, beyond the random phase approximation. Localized orbitals obtained from Bloch states using bisection techniques are used to reduce the complexity of the calculation and enable the efficient use of hybrid functionals. We will discuss the advantages of this paradigm, and provide results for the calculation of spectroscopic features of promising materials for spin qubits.

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Presenters

  • Marco Govoni

    Materials Science Division, Argonne National Laboratory, Institute for Molecular Engineering and Materials Science Division, Argonne National Laboratory, Materials Science Division and Institute for Molecular Engineering, Argonne National laboratory

Authors

  • Marco Govoni

    Materials Science Division, Argonne National Laboratory, Institute for Molecular Engineering and Materials Science Division, Argonne National Laboratory, Materials Science Division and Institute for Molecular Engineering, Argonne National laboratory

  • He Ma

    Institute for Molecular Engineering and Department of Chemistry, University of Chicago, Chemistry, University of Chicago, University of Chicago

  • Ngoc Linh Nguyen

    THEOS, Ecole Polytechnique Federale de Lausanne, University of Chicago

  • Francois Gygi

    University of California, Davis, Computer Science, University of California Davis

  • Giulia Galli

    Institute for Molecular Engineering, University of Chicago, Institute for Molecular Engineering and Materials Science Division, University of Chicago and Argonne National Laboratory, University of Chicago, Argonne National Lab, Institute for Molecular Engineering and Department of Chemistry, University of Chicago, University of Chicago and Argonne National Laboratory, The Institute for Molecular Engineering, University of Chicago, University of Chicago, Institute for Molecular Engineering, Univ. of Chicago; Department of Chemistry, Univ. of Chicago; Materials Science Division, Argonne National Laboratory