Holstein polaron transport from numerically "exact" real-time quantum dynamics simulations

TL;DR

This paper develops a momentum-space hierarchical equations of motion method to accurately simulate real-time electron dynamics in the 1D Holstein model, revealing detailed insights into electron mobility and optical response across different regimes.

Contribution

The authors introduce a novel momentum-space HEOM approach that reduces computational effort and improves stability for studying electron-phonon dynamics in the Holstein model.

Findings

Computed 'exact' electron mobility across various parameters.

Identified a finite-frequency peak in optical response due to intermediate-coupling slow-down.

Observed a smooth ballistic-to-diffusive crossover in weak coupling.

Abstract

Numerically "exact" methods addressing the dynamics of coupled electron--phonon systems have been intensively developed. Nevertheless, the corresponding results for the electron mobility $\mu_\mathrm{dc}$ are scarce, even for the one-dimensional (1d) Holstein model. Building on our recent progress on single-particle properties, here, we develop the momentum-space hierarchical equations of motion (HEOM) method to evaluate real-time two-particle correlation functions of the 1d Holstein model at finite temperature. We compute numerically "exact" dynamics of the current--current correlation function up to real times sufficiently long to capture the electron's diffusive motion and provide reliable results for $\mu_\mathrm{dc}$ in a wide range of model parameters. In contrast to the smooth ballistic-to-diffusive crossover in the weak-coupling regime, we observe a temporally limited slow-down of the electron on intermediate time scales already in the intermediate-coupling regime, which translates to a finite-frequency peak in the optical response. Our momentum-space formulation lowers the numerical effort with respect to existing HEOM-method implementations, while we remove the numerical instabilities inherent to the undamped-mode HEOM by devising an appropriate hierarchy closing scheme. Still, our HEOM remains unstable at too low temperatures, for too strong electron--phonon coupling, and for too fast phonons.