Time-dependent GW approach with finite-momentum electron and phonon couplings

ORAL

Abstract

In recent years, ultrafast and pump-probe experiments have significantly advanced the studies of nonequilibrium charge and exciton dynamics in molecules, bulk solids, and reduced-dimensional materials. The ab initio time-dependent GW approach, as a nonequilibrium generalization of the conventional GW and GW plus Bethe-Salpeter equation approaches for equilibrium properties, has developed rapidly. Existing methods are usually based on the adiabatic approximation to the self-energy and contain only zero momentum transfer interaction processes. In reality, finite momentum couplings are found critical to dynamical processes (e.g., intervalley coupling in 2D transition metal dichalcogenides). Here, we present progress on including finite-momentum transfers from electron-electron, electron-hole, and electron-phonon interactions in the time-dependent adiabatic GW approach. We discuss the generalized formalism, its practical implementations and algorithms, as well as some results.

*This work was supported by the Center for Computational Study of Excited-State Phenomena in Energy Materials (C2SEPEM) at the LBNL funded by the U.S. DOE. Computational resources have been provided by NERSC and XSEDE.

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Presenters

  • Zhenglu Li

    • University of California at Berkeley, and Lawrence Berkeley National Laboratory
    • Physics Department, UC Berkeley and Lawrence Berkeley National Lab
    • Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Laboratory; University of California at Berkeley
    • University of California at Berkeley and Lawrence Berkeley National Laboratory

Authors

  • Zhenglu Li

    • University of California at Berkeley, and Lawrence Berkeley National Laboratory
    • Physics Department, UC Berkeley and Lawrence Berkeley National Lab
    • Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Laboratory; University of California at Berkeley
    • University of California at Berkeley and Lawrence Berkeley National Laboratory

  • Yang-hao Chan

    • Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Laboratory; University of California at Berkeley; Institute of Atomic and Molecular Sciences, Academia Sinica

  • Steven G Louie

    • University of California at Berkeley, and Lawrence Berkeley National Laboratory
    • Physics Department, UC Berkeley and Lawrence Berkeley National Lab
    • University of California Berkeley
    • University of California, Berkeley
    • University of California at Berkeley; Lawrence Berkeley National Laboratory
    • University of California at Berkeley and Lawrence Berkeley National Laboratory
    • UC berkeley
    • University of California at Berkeley and Lawrence Berkeley National Lab
    • UC Berkeley & Lawrence Berkeley National Laboratory