Large Scale GW Calculations Including Electron-Phonon Interactions

ORAL

Abstract

Including the effect of electron-phonon coupling in first principle electronic structure calculations is crucial for the accurate prediction of band-gaps and temperature dependent carrier lifetimes. We present results for the electronic properties of condensed and molecular systems, including electron-phonon coupling, obtained by merging GW calculations [1] of eigenvalues and an efficient implementation of the Fan-Migdal-Debye-Waller self-energy. Our implementation does not require summation over virtual states and inversion of large dielectric matrices. Advantages of the algorithm presented here over standard techniques and its scalability will be discussed. [1] Govoni, Marco, and Giulia Galli. "Large scale GW calculations."~\textit{Journal of chemical theory and computation}~11, no. 6 (2015): 2680-2696.

*This work was supported by MICCoM, as part of the Computational Materials Sciences Program funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, under grant # DOE/BES 5J-30161-0010A

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Authors

  • Ryan McAvoy

    • Institute for Molecular Engineering, University of Chicago

  • Marco Govoni

    • Institute for Molecular Engineering, University of Chicago; Materials Science Division, Argonne National Laboratory
    • Argonne National Laboratory and University of Chicago
    • Materials Science Division, Argonne National Laboratory and Institute for Molecular Engineering, University of Chicago and
    • University of Chicago and Argonne National Laboratory

  • Giulia Galli

    • Univ of Chicago and Argonne National Laboratory
    • Univ of Chicago
    • University of Chicago; Argonne National Laboratory
    • Institute for Molecular Engineering, University of Chicago; Argonne National Laboratory
    • Institute for Molecular Engineering, University of Chicago and Materials Science Division, Argonne Natl Lab
    • Institute for Molecular Engineering, University of Chicago; Materials Science Division, Argonne National Laboratory
    • Institute for Molecular Engineering, University of Chicago, Chicago, IL 60637 and Materials Science Division, Argonne National Laboratory, Lemont, IL
    • Institute for Molecular Engineering, University of Chicago and Argonne Natl Lab
    • University of Chicago, Chicago, IL 60637, USA
    • The University of Chicago, Institute for Molecular Engineering and Argonne National Laboratory
    • Argonne National Laboratory and University of Chicago
    • Institute for Molecular Engineering, University of Chicago and Materials Science Division, Argonne National Laboratory
    • University of Chicago
    • The University of Chicago
    • University of Chicago and Argonne National Laboratory