Berlin 2018 – scientific programme
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TT: Fachverband Tiefe Temperaturen
TT 12: Dynamics in Many-Body Systems: Interference, Equilibration and Localization I (joint session DY/TT)
TT 12.3: Talk
Monday, March 12, 2018, 10:30–10:45, EB 107
Trajectory-based approaches for simulating nonequilibrium dynamics in open quantum systems — Shunsuke Sato1, •Aaron Kelly2, and Angel Rubio1 — 1Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, DE — 2Dalhousie University, Halifax, Canada
We present our recently developed trajectory-based quantum dynamics approach for treating nonequilibrium phenomena in electron-phonon systems. Based on a simple extension of mean field theory, this new approach leads to simulation scheme that uses a statistical ensemble of coupled trajectory pairs. The time-evolution of each pair is governed by the Euler-Lagrange variational principle. This method yields mean field theory in the limit that the trajectories are orthogonal, and in the limit that they completely overlap. Although trajectories are only coupled to a single partner, this method shows a substantial improvement over mean field theory in capturing quantum coherence in the nuclear dynamics as well as electron-nuclear correlation. The performance of our coupled trajectory method is particularly favourable in nonadiabatic systems, as it retains quantitative accuracy well beyond the perturbative electron-phonon coupling regimes of the spin-boson model, and the Holstein polaron model.
Furthermore, when utilized in tandem with the Nakajima-Zwanzig-Mori generalized quantum master equation formalism, this hybrid trajectory-based master equation approach provides an attractive route forward to a fully ab initio description of relaxation processes, such as thermalization, in condensed phase systems.