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Journal of the Physical Society of Japan

Quantum Dynamics of System Strongly Coupled to Low-Temperature Colored Noise Bath: Reduced Hierarchy Equations Approach

Akihito Ishizaki, Yoshitaka Tanimura

Published Dec 1, 2005• 510 citations
Publisher

Abstract

Reduced equations of motion for a two-level system strongly coupled to a harmonic oscillators bath are constructed by extending the hierarchy of equations introduced by Tanimura and Kubo [J. Phys. Soc. Jpn. 58 (1989) 101]. The set of equations treats the bath in a nonperturbative manner and is applicable to a low-temperature system with taking into account the correlation time of noise. By numerically calculating linear absorption spectra for different temperatures, we demonstrate that the present theory is not afflicted with the dynamical positivity problem that occurs at low temperatures without the rotating wave approximation. Remarkable changes are found in the spectra when the temperature is lower than the resonant energy of the two-level system.

DOI
10.1143/jpsj.74.3131

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Reduced equations of motion for a two-level system strongly coupled to a harmonic oscillators bath are constructed by extending the hierarchy of equations introduced by Tanimura and Kubo [J. Phys. Soc. Jpn. 58 (1989) 101]. The set of equations treats the bath in a nonperturbative manner and is applicable to a low-temperature system with taking into account the correlation time of noise. By numerically calculating linear absorption spectra for different temperatures, we demonstrate that the present theory is not afflicted with the dynamical positivity problem that occurs at low temperatures without the rotating wave approximation. Remarkable changes are found in the spectra when the temperature is lower than the resonant energy of the two-level system.
Several techniques to solve a hierarchical set of equations of motion for propagating a reduced density matrix coupled to a thermal bath have been developed in recent years. This is either done using the path integral technique as in the original proposal by Tanimura and Kubo [J. Phys. Soc. Jpn. 58, 101 (1998)] or by the use of stochastic fields as done by Yan et al. [Chem. Phys. Lett. 395, 216 (2004)]. Based on the latter ansatz a compact derivation of the hierarchy using a decomposition of the spectral density function is given in the present contribution. The method is applied to calculate the time evolution of the reduced density matrix describing the motion in a harmonic, an anharmonic, and two coupled oscillators where each system is coupled to a thermal bath. Calculations to several orders in the system-bath coupling with two different truncations of the hierarchy are performed. The respective density matrices are used to calculate the time evolution of various system properties and the results are compared and discussed with a special focus on the convergence with respect to the truncation scheme applied.
A method to determine the resolvent of a quantum system coupled to a harmonic-oscillator bath is derived by extending the continued-fraction theory of a Gaussian-Markovian bath that has been presented by Tanimura and Kubo [J. Phys. Soc. Jpn. 58, 101 (1989)]. The results are expressed in terms of continued fractions and apply to an oscillator bath with a general spectral density, corresponding to colored noise, at various temperatures. Exact values of the resolvent can be calculated for arbitrary strength of the system-bath interaction by making use of the convergence properties of the continued fractions. For the weak-interaction case these results agree with the quantum master equation. The physical meaning of the results is also discussed by a diagrammatic method. As an application, the result of the Gaussian-Markovian system is extended to the case of the low-temperature bath. Correlated (unfactorized) initial conditions are also discussed.
The hierarchical equations of motion technique has found widespread success as a tool to generate the numerically exact dynamics of non-Markovian open quantum systems. However, its application to low temperature environments remains a serious challenge due to the need for a deep hierarchy that arises from the Matsubara expansion of the bath correlation function. Here we present a hybrid stochastic hierarchical equation of motion (sHEOM) approach that alleviates this bottleneck and leads to a numerical cost that is nearly independent of temperature. Additionally, the sHEOM method generally converges with fewer hierarchy tiers allowing for the treatment of larger systems. Benchmark calculations are presented on the dynamics of two level systems at both high and low temperatures to demonstrate the efficacy of the approach. Then the hybrid method is used to generate the exact dynamics of systems that are nearly impossible to treat by the standard hierarchy. First, exact energy transfer rates are calculated across a broad range of temperatures revealing the deviations from the Forster rates. This is followed by computations of the entanglement dynamics in a system of two qubits at low temperature spanning the weak to strong system-bath coupling regimes.
An approach to non-Markovian system-environment dynamics is described which is based on the construction of a hierarchy of coupled effective environmental modes that is terminated by coupling the final member of the hierarchy to a Markovian bath. For an arbitrary environment, which is linearly coupled to the subsystem, the discretized spectral density is replaced by a series of approximate spectral densities involving an increasing number of effective modes. This series of approximants, which are constructed analytically in this paper, guarantees the accurate representation of the overall system-plus-bath dynamics up to increasing times. The hierarchical structure is manifested in the approximate spectral densities in the form of the imaginary part of a continued fraction similar to Mori theory. The results are described for cases where the hierarchy is truncated at the first-, second-, and third-order level. It is demonstrated that the results generated from a reduced density matrix equation of motion and large dimensional system-plus-bath wavepacket calculations are in excellent agreement. For the reduced density matrix calculations, the system and hierarchy of effective modes are treated explicitly and the effects of the bath on the final member of the hierarchy are described by the Caldeira-Leggett equation and its generalization to zero temperature.
The hierarchical equations of motion technique has found widespread success as a tool to generate the numerically exact dynamics of non-Markovian open quantum systems. However, its application to low temperature environments remains a serious challenge due to the need for a deep hierarchy that arises from the Matsubara expansion of the bath correlation function. Here we present a hybrid stochastic hierarchical equation of motion (sHEOM) approach that alleviates this bottleneck and leads to a numerical cost that is nearly independent of temperature. Additionally, the sHEOM method generally converges with fewer hierarchy tiers allowing for the treatment of larger systems. Benchmark calculations are presented on the dynamics of two level systems at both high and low temperatures to demonstrate the efficacy of the approach. Then the hybrid method is used to generate the exact dynamics of systems that are nearly impossible to treat by the standard hierarchy. First, exact energy transfer rates are calculated across a broad range of temperatures revealing the deviations from the Förster rates. This is followed by computations of the entanglement dynamics in a system of two qubits at low temperature spanning the weak to strong system-bath coupling regimes.
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 the 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.