A finite-field approach to performing GW calculations and solving the Bethe-Salpeter equation

Invited

Abstract

We describe a finite field approach to compute density response functions, and to compute optical spectra and exciton binding energies of molecules and solids based on the solution of Bethe-Salpeter equation. The approach
allows for efficient G0W0 and G0W0Γ calculations as well as for the calculation of optical spectra beyond the random phase approximation.
In addition it utilizes localized orbitals obtained from Bloch states with bisection techniques, thus greatly reducing the complexity of the calculation and enabling the efficient use of hybrid functionals to compute input orbitals, when using a plane-wave representation.

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Presenters

  • 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

Authors

  • 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