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arXiv:1701.05709 · The Journal of Chemical Physics

A unified stochastic formulation of dissipative quantum dynamics. I. Generalized hierarchical equations

Chang‐Yu Hsieh, Jianshu Cao

Published Jan 2, 2018• 85 citations
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Abstract

We extend a standard stochastic theory to study open quantum systems coupled to a generic quantum environment. We exemplify the general framework by studying a two-level quantum system coupled bilinearly to the three fundamental classes of non-interacting particles: bosons, fermions, and spins. In this unified stochastic approach, the generalized stochastic Liouville equation (SLE) formally captures the exact quantum dissipations when noise variables with appropriate statistics for different bath models are applied. Anharmonic effects of a non-Gaussian bath are precisely encoded in the bath multi-time correlation functions that noise variables have to satisfy. Starting from the SLE, we devise a family of generalized hierarchical equations by averaging out the noise variables and expand bath multi-time correlation functions in a complete basis of orthonormal functions. The general hierarchical equations constitute systems of linear equations that provide numerically exact simulations of quantum dynamics. For bosonic bath models, our general hierarchical equation of motion reduces exactly to an extended version of hierarchical equation of motion which allows efficient simulation for arbitrary spectral densities and temperature regimes. Similar efficiency and flexibility can be achieved for the fermionic bath models within our formalism. The spin bath models can be simulated with two complementary approaches in the present formalism. (I) They can be viewed as an example of non-Gaussian bath models and be directly handled with the general hierarchical equation approach given their multi-time correlation functions. (II) Alternatively, each bath spin can be first mapped onto a pair of fermions and be treated as fermionic environments within the present formalism.

DOI
10.1063/1.5018725

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We extend a standard stochastic theory to study open quantum systems coupled to a generic quantum environment. We exemplify the general framework by studying a two-level quantum system coupled bilinearly to the three fundamental classes of non-interacting particles: bosons, fermions, and spins. In this unified stochastic approach, the generalized stochastic Liouville equation (SLE) formally captures the exact quantum dissipations when noise variables with appropriate statistics for different bath models are applied. Anharmonic effects of a non-Gaussian bath are precisely encoded in the bath multi-time correlation functions that noise variables have to satisfy. Starting from the SLE, we devise a family of generalized hierarchical equations by averaging out the noise variables and expand bath multi-time correlation functions in a complete basis of orthonormal functions. The general hierarchical equations constitute systems of linear equations that provide numerically exact simulations of quantum dynamics. For bosonic bath models, our general hierarchical equation of motion reduces exactly to an extended version of hierarchical equation of motion which allows efficient simulation for arbitrary spectral densities and temperature regimes. Similar efficiency and flexibility can be achieved for the fermionic bath models within our formalism. The spin bath models can be simulated with two complementary approaches in the present formalism. (I) They can be viewed as an example of non-Gaussian bath models and be directly handled with the general hierarchical equation approach given their multi-time correlation functions. (II) Alternatively, each bath spin can be first mapped onto a pair of fermions and be treated as fermionic environments within the present formalism.
Classical Brownian motion has well been investigated since the pioneering work of Einstein, which inspired mathematicians to lay the theoretical foundation of stochastic processes. A stochastic formulation for quantum dynamics of dissipative systems described by the system-plus-bath model has been developed and found many applications in chemical dynamics, spectroscopy, quantum transport, and other fields. This article provides a tutorial review of the stochastic formulation for quantum dissipative dynamics. The key idea is to decouple the interaction between the system and the bath by virtue of the Hubbard-Stratonovich transformation or Itô calculus so that the system and the bath are not directly entangled during evolution, rather they are correlated due to the complex white noises introduced. The influence of the bath on the system is thereby defined by an induced stochastic field, which leads to the stochastic Liouville equation for the system. The exact reduced density matrix can be calculated as the stochastic average in the presence of bath-induced fields. In general, the plain implementation of the stochastic formulation is only useful for short-time dynamics, but not efficient for long-time dynamics as the statistical errors go very fast. For linear and other specific systems, the stochastic Liouville equation is a good starting point to derive the master equation. For general systems with decomposable bath-induced processes, the hierarchical approach in the form of a set of deterministic equations of motion is derived based on the stochastic formulation and provides an effective means for simulating the dissipative dynamics. A combination of the stochastic simulation and the hierarchical approach is suggested to solve the zero-temperature dynamics of the spin-boson model. This scheme correctly describes the coherent-incoherent transition (Toulouse limit) at moderate dissipation and predicts a rate dynamics in the overdamped regime. Challenging problems such as the dynamical description of quantum phase transition (local- ization) and the numerical stability of the trace-conserving, nonlinear stochastic Liouville equation are outlined.
We use the "generalized hierarchical equation of motion" proposed in Paper I [C.-Y. Hsieh and J. Cao, J. Chem. Phys. 148, 014103 (2018)] to study decoherence in a system coupled to a spin bath. The present methodology allows a systematic incorporation of higher-order anharmonic effects of the bath in dynamical calculations. We investigate the leading order corrections to the linear response approximations for spin bath models. Two kinds of spin-based environments are considered: (1) a bath of spins discretized from a continuous spectral density and (2) a bath of localized nuclear or electron spins. The main difference resides with how the bath frequency and the system-bath coupling parameters are distributed in an environment. When discretized from a continuous spectral density, the system-bath coupling typically scales as ∼1/NB where N B is the number of bath spins. This scaling suppresses the non-Gaussian characteristics of the spin bath and justifies the linear response approximations in the thermodynamic limit. For the nuclear/electron spin bath models, system-bath couplings are directly deduced from spin-spin interactions and do not necessarily obey the 1/NB scaling. It is not always possible to justify the linear response approximations in this case. Furthermore, if the spin-spin Hamiltonian is highly symmetrical, there exist additional constraints that generate highly non-Markovian and persistent dynamics that is beyond the linear response treatments.
We use the “generalized hierarchical equation of motion” proposed in Paper I [C.-Y. Hsieh and J. Cao, J. Chem. Phys. 148, 014103 (2018)] to study decoherence in a system coupled to a spin bath. The present methodology allows a systematic incorporation of higher-order anharmonic effects of the bath in dynamical calculations. We investigate the leading order corrections to the linear response approximations for spin bath models. Two kinds of spin-based environments are considered: (1) a bath of spins discretized from a continuous spectral density and (2) a bath of localized nuclear or electron spins. The main difference resides with how the bath frequency and the system-bath coupling parameters are distributed in an environment. When discretized from a continuous spectral density, the system-bath coupling typically scales as ∼1/NB where NB is the number of bath spins. This scaling suppresses the non-Gaussian characteristics of the spin bath and justifies the linear response approximations in the thermodynamic limit. For the nuclear/electron spin bath models, system-bath couplings are directly deduced from spin-spin interactions and do not necessarily obey the 1/NB scaling. It is not always possible to justify the linear response approximations in this case. Furthermore, if the spin-spin Hamiltonian is highly symmetrical, there exist additional constraints that generate highly non-Markovian and persistent dynamics that is beyond the linear response treatments.
This paper considers the extension of the non-Markovian stochastic approach for quantum open systems strongly coupled to a fermionic bath to the models in which the system operators commute with the fermionic bath. This technique can also be a useful tool for studying open quantum systems coupled to a spin-chain environment, which can be further transformed into an effective fermionic bath. We derive an exact stochastic Schr\"odinger equation (SSE), called the fermionic quantum state diffusion (QSD) equation, from the first principle by using the fermionic coherent state representation. The reduced density operator for the open system can be recovered from the stochastic average of the solutions to the QSD equation over the Grassmann-type noise. By employing the exact fermionic QSD equation, we can derive the corresponding exact master equation. The power of our approach is illustrated by the applications of our stochastic approach to several models of interest including the one-qubit dissipative model, the coupled two-qubit dissipative model, the quantum Brownian motion model, and the NNN-fermion model coupled to a fermionic bath. Different effects caused by the fermionic and bosonic baths on the dynamics of open systems are also discussed.
We develop a multichannel random-telegraph-noise hierarchical-equations (RTN-HE) framework for interacting multiqubit systems to describe non-Markovian, intrinsically non-Gaussian open quantum system dynamics driven by classical stochastic processes. Starting from the stochastic Liouville equation, we derive a systematic multi-channel generalization of the Shapiro-Loginov identity and construct a closed hierarchy of mixed system-noise moments. Owing to the dichotomic algebra of telegraph processes, the hierarchy terminates exactly, embedding the non-Markovian reduced dynamics into a finite-dimensional linear system of ordinary differential equations without stochastic trajectory sampling. An equivalent formulation in the noise-configuration basis yields a tensorized Liouvillian with explicit Kronecker-product structure, enabling sparse and efficient propagation on an enlarged state space. We further show that thermal detailed balance can be enforced consistently through a constant counterterm, without modifying the homogeneous generator, establishing thermodynamically controlled long-time behavior within the RTN-HE formalism. The framework is illustrated in two distinct settings: excitation energy transfer in a reduced Fenna-Matthews-Olson complex, where RTN-HE provides a compact stochastic surrogate to hierarchical equations of motion dynamics, and Bell-state storage in a quantum teleportation protocol, where the model enables a direct comparison between non-Gaussian telegraph noise and Gaussian processes matched at the level of second-order correlations. These results position RTN-HE as a controlled theoretical approach for isolating and quantifying the dynamical consequences of finite memory and higher-order moment noise statistics in multi-site open quantum systems.
We rigorously investigate the quantum non-Markovian dissipative dynamics of a system coupled to a harmonic-oscillator bath by deriving hierarchical Schr\"odinger equations of motion (HSEOM) and studying their dynamics. The HSEOM are the equations for wave functions derived on the basis of the Feynman-Vernon influence functional formalism for the density operator, $\ensuremath{\langle}q|\ensuremath{\rho}(t)|{q}^{\ensuremath{'}}\ensuremath{\rangle}$, where $\ensuremath{\langle}q|$ and $|{q}^{\ensuremath{'}}\ensuremath{\rangle}$ are the left- and right-hand elements. The time evolution of $\ensuremath{\langle}q|$ is computed from time 0 to ttt, and, subsequently, the time evolution of $|{q}^{\ensuremath{'}}\ensuremath{\rangle}$ is computed from time ttt to 0 along a contour in the complex time plane. By appropriately choosing functions for the bath correlation function and the spectral density, we can take advantage of an HSEOM method to carry out simulations without the need for a great amount of computational memory. As a demonstration, quantum annealing simulation for a ferromagnetic ppp-spin model is studied.