Perspective: Numerically "exact" approach to open quantum dynamics: The hierarchical equations of motion (HEOM)

TL;DR

The hierarchical equations of motion (HEOM) provide a numerically exact method for simulating open quantum system dynamics with strong and non-Markovian system-bath interactions, surpassing traditional approximations.

Contribution

This paper offers an overview of HEOM theory, emphasizing its theoretical foundation and diverse applications in quantum physics and chemistry.

Findings

HEOM can accurately simulate non-Markovian quantum dynamics.

HEOM has been applied to molecular, biological, and nanodevice systems.

HEOM results match exact analytical solutions with high precision.

Abstract

An open quantum system refers to a system that is further coupled to a bath system consisting of surrounding radiation fields, atoms, molecules, or proteins. The bath system is typically modeled by an infinite number of harmonic oscillators. This system-bath model can describe the time-irreversible dynamics through which the system evolves toward a thermal equilibrium state at finite temperature. In nuclear magnetic resonance and atomic spectroscopy, dynamics can be studied easily by using simple quantum master equations under the assumption that the system-bath interaction is weak (perturbative approximation) and the bath fluctuations are very fast (Markovian approximation). However, such approximations cannot be applied in chemical physics and biochemical physics problems, where environmental materials are complex and strongly coupled with environments. The hierarchical equations of motion (HEOM) can describe numerically "exact" dynamics of a reduced system under nonperturbative and non-Markovian system--bath interactions, which has been verified on the basis of exact analytical solutions (non-Markovian tests) with any desired numerical accuracy. The HEOM theory has been used to treat systems of practical interest, in particular to account for various linear and nonlinear spectra in molecular and solid state materials, to evaluate charge and exciton transfer rates in biological systems, to simulate resonant tunneling and quantum ratchet processes in nanodevices, and to explore quantum entanglement states in quantum information theories. This article, presents an overview of the HEOM theory, focusing on its theoretical background and applications, to help further the development of the study of open quantum dynamics.