Ab initio approach for nonequilibrium exciton-phonon coupled dynamics: Time-dependent adiabatic GW with electron-phonon interactions

ORAL

Abstract

The dynamics of excited states in general involves complex electron-hole and electron-phonon interactions out of equilibrium, and can be observed experimentally through time-resolved pump-probe spectroscopy techniques. Comprehensive first-principles methodologies to study coupled exciton-phonon dynamics in the full Brillouin zones of electrons and phonons are needed and their development is still in their infancy. In this talk, we present the development of an ab initio time-dependent adiabatic GW approach including finite-momentum electron-phonon interactions, allowing for the real-time simulations of the coupled exciton-phonon dynamics. We discuss the formalism, adopted approximations, implementation, and verifications. We demonstrate this new approach with some case studies of exciton dynamics in semiconductors.

*This work was supported by the Center for Computational Study of Excited-State Phenomena in Energy Materials (C2SEPEM) funded by the U.S. Department of Energy. Computational resources have been provided by TACC, NERSC, and OLCF (INCITE Project: MAT280).

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Presenters

  • Zhenfa Zheng

    • University of Southern California

Authors

  • Zhenfa Zheng

    • University of Southern California

  • Jiawei Ruan

    • UC Berkeley
    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory

  • Supavit Pokawanvit

    • Stanford University

  • Felipe H da Jornada

    • Stanford University

  • Mauro Del Ben

    • Lawrence Berkeley National Laboratory

  • Yang-hao Chan

    • Academia Sinica

  • Steven G Louie

    • University of California, Berkeley
    • University of California, Berkeley and Lawrence Berkeley National Lab
    • University of California, Berkeley and Lawrence Berkeley National Laboratory
    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Department of Physics, University of California at Berkeley, Berkeley, CA, USA and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA

  • Zhenglu Li

    • University of Southern California