Collective bath coordinate mapping of "hierarchy" in hierarchical equations of motion

Abstract

The theory of hierarchical equations of motion (HEOM) is one of the standard methods to give exact evaluations of the dynamics as coupled to harmonic oscillator environments. However, the theory is numerically demanding due to its hierarchy, which is the set of auxiliary elements introduced to capture the non-Markovian and non-perturbative effects of environments. When system-bath coupling becomes relatively strong, the required computational resources and precision move beyond the regime that can be currently handled. This article presents a new representation of HEOM theory in which the hierarchy is mapped into a continuous space of a collective bath coordinate and several auxiliary coordinates as the form of the quantum Fokker-Planck equation. This representation gives a rigorous time evolution of the bath coordinate distribution and is more stable and efficient than the original HEOM theory, particularly when there is a strong system-bath coupling. We demonstrate the suitability of this approach to treat vibronic system models coupled to environments.

18 pages, 5 figures

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• A simple improved low temperature correction for the hierarchical equations of motion
• Coupled charge and energy transfer dynamics in light harvesting complexes from a hybrid hierarchical equations of motion approach
• On stability issues of the HEOM method
• General Framework for Quantifying Dissipation Pathways in Open Quantum Systems. II. Numerical Validation and the Role of Non-Markovianity