Ab initio time-dependent GW approach for nonequilibrium exciton-phonon coupled dynamics

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 will demonstrate applications of this approach to exciton finite-momentum transitions and phonon-assisted finite-momentum optical absorption processes, highlighting how the approach captures the interplay between excitons and phonons in real time and under nonequilibrium conditions.

*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, OLCF, and ALCF (INCITE Project: MAT280, ElectronPhonon).

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Presenters

  • Zhenfa Zheng

    • University of Southern California

Authors

  • Zhenfa Zheng

    • University of Southern California

  • Benran Zhang

    • University of Southern California

  • Jiawei Ruan

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

  • Chih En Hsu

    • Univeristy of Southern California
    • University of Southern California

  • Zien Zhu

    • University of Southern California

  • Supavit Pokawanvit

    • Stanford University

  • Felipe H da Jornada

    • Stanford University

  • Hung-Chung Hsueh

    • Tamkang University

  • Mauro Del Ben

    • Lawrence Berkeley National Laboratory

  • Yang-Hao Chan

    • Academia Sinica

  • Steven G Louie

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

  • Zhenglu Li

    • University of Southern California