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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.

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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