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Holstein polaron transport from numerically "exact" real-time quantum dynamics simulations
1Institute of Physics Belgrade, University of Belgrade, Pregrevica 118, 11080 Belgrade, Serbia.
The Journal of Chemical Physics
|September 6, 2023
Summary
This study presents a new method to calculate electron mobility in the 1D Holstein model, revealing a distinct electron slowdown in intermediate coupling regimes. This advance offers precise insights into electron-phonon dynamics.
Area of Science:
- Condensed Matter Physics
- Quantum Dynamics
- Computational Materials Science
Background:
- Numerically exact methods for electron-phonon systems are advancing.
- Calculating electron mobility (μdc) in these systems remains challenging, especially for the 1D Holstein model.
- Previous work focused on single-particle properties.
Purpose of the Study:
- To develop and apply a momentum-space hierarchical equations of motion (HEOM) method for computing real-time two-particle correlation functions.
- To obtain numerically exact electron mobility (μdc) for the 1D Holstein model at finite temperatures.
- To investigate the electron dynamics and optical response across various coupling regimes.
Main Methods:
- Developed a momentum-space hierarchical equations of motion (HEOM) method.
- Evaluated real-time two-particle correlation functions, specifically the current-current correlation function.
- Computed numerically exact electron mobility (μdc) for the 1D Holstein model.
- Implemented a hierarchy closing scheme to mitigate numerical instabilities.
Main Results:
- Achieved numerically exact dynamics of the current-current correlation function, capturing diffusive electron motion.
- Provided reliable electron mobility (μdc) results over a wide parameter range.
- Observed a temporally limited electron slowdown on intermediate time scales in the intermediate-coupling regime.
- Identified a finite-frequency peak in the optical response linked to this slowdown.
Conclusions:
- The momentum-space HEOM method offers a computationally efficient approach to electron mobility calculations.
- The observed electron slowdown highlights complex dynamics beyond simple ballistic-to-diffusive crossovers.
- The method's limitations include instability at very low temperatures, strong coupling, or high phonon frequencies.
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