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arXiv:cond-mat/0602679 · Physical Review E

Fluctuation theorems for quantum master equations

Massimiliano Esposito, Shaul Mukamel

Published Apr 24, 2006• 156 citations
arXivHTMLPDF

Abstract

A quantum fluctuation theorem for a driven quantum subsystem interacting with its environment is derived based solely on the assumption that its reduced density matrix obeys a closed evolution equation--i.e., a quantum master equation (QME). Quantum trajectories and their associated entropy, heat, and work appear naturally by transforming the QME to a time-dependent Liouville space basis that diagonalizes the instantaneous reduced density matrix of the subsystem. A quantum integral fluctuation theorem, a steady-state fluctuation theorem, and the Jarzynski relation are derived in a similar way as for classical stochastic dynamics.

DOI
10.1103/physreve.73.046129

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A quantum fluctuation theorem for a driven quantum subsystem interacting with its environment is derived based solely on the assumption that its reduced density matrix obeys a closed evolution equation--i.e., a quantum master equation (QME). Quantum trajectories and their associated entropy, heat, and work appear naturally by transforming the QME to a time-dependent Liouville space basis that diagonalizes the instantaneous reduced density matrix of the subsystem. A quantum integral fluctuation theorem, a steady-state fluctuation theorem, and the Jarzynski relation are derived in a similar way as for classical stochastic dynamics.
We present a general quantum fluctuation theorem for the entropy production of an open quantum system coupled to multiple environments, not necessarily at equilibrium. Such a general theorem, when restricted to the weak-coupling and Markovian regime, holds for both local and global master equations, corroborating the thermodynamic consistency of local quantum master equations. The theorem is genuinely quantum, as it can be expressed in terms of conservation of a Hermitian operator, describing the dynamics of the system state operator and of the entropy change in the baths. The integral fluctuation theorem follows from the properties of such an operator. Furthermore, it is also valid when the system is described by a time-dependent Hamiltonian. As such, the quantum Jarzynski equality is a particular case of the general result presented here. Moreover, our result can be extended to nonthermal baths, as long as microreversibility is preserved. We present some numerical examples to showcase the exact results previously obtained. We finally generalize the fluctuation theorem to the case where the interaction between the system and the bath is explicitly taken into account. We show that the fluctuation theorem amounts to a relation between time-reversed dynamics of the global density matrix and a two-time correlation function along the forward dynamics involving the baths' entropy alone.
We explore some aspects of nonequilibrium statistical mechanics of classical and quantum systems. Two chapters are devoted to fluctuation theorems which were originally derived for classical systems. The main challenge in formulating them in quantum mechanics is the fact that fundamental quantities of interest, like work, are defined via the classical concept of a phase space trajectory. We utilize the decoherent histories conceptual framework, in which classical trajectories emerge in quantum mechanics as a result of coarse graining, and provide a first-principles analysis of the nonequilibrium work relation of Jarzynski and Crooks's fluctuation theorem for a quantum system interacting with a general environment based on the quantum Brownian motion (QBM) model. We indicate a parameter range at low temperatures where the theorems might fail in their original form. Fluctuation theorems of Jarzynski and Crooks for systems obeying classical Hamiltonian dynamics are derived under the assumption that the initial conditions are sampled from a canonical ensemble, even though the equilibrium state of an isolated system is typically associated with the microcanonical ensemble. We address this issue through an exact analysis of the classical Brownian motion model. We argue that a stronger form of ensemble equivalence than usually discussed in equilibrium statistical mechanics is required for these theorems to hold in the infinite environment limit irrespective of the ensemble used, and proceed to prove it for this model. An exact expression for the probability distribution of work is obtained for finite environments. Intuitively one expects a system to relax to an equilibrium state when brought into contact with a thermal environment. Yet it is important to have rigorous results that provide conditions for equilibration and characterize the equilibrium state. We consider the dynamics of open quantum systems using the Langevin and master equations and rigorously show that under fairly general conditions quantum systems interacting with a heat bath relax to the equilibrium state defined as the reduced thermal state of the system plus environment, even in the strong coupling regime. Our proof is valid to second-order in interaction strength for general systems and exact for the linear QBM model, for which we also show the equivalence of multi-time correlations. In the final chapter we give a sampling of our investigations into macroscopic quantum phenomena. We work out in detail a specific example of how and under what conditions the center of mass (CoM) coordinate of a macroscopic object emerges as the relevant degree of freedom. Interaction patterns are studied in terms of the couplings they induce between the CoM and relative coordinates of two macroscopic objects. We discuss the implications of these interaction patterns on macroscopic entanglement.
The conditions under which quantum-classical Liouville dynamics may be reduced to a master equation are investigated. Systems that can be partitioned into a quantum-classical subsystem interacting with a classical bath are considered. Starting with an exact non-Markovian equation for the diagonal elements of the density matrix, an evolution equation for the subsystem density matrix is derived. One contribution to this equation contains the bath average of a memory kernel that accounts for all coherences in the system. It is shown to be a rapidly decaying function, motivating a Markovian approximation on this term in the evolution equation. The resulting subsystem density matrix equation is still non-Markovian due to the fact that bath degrees of freedom have been projected out of the dynamics. Provided the computation of nonequilibrium average values or correlation functions is considered, the non-Markovian character of this equation can be removed by lifting the equation into the full phase space of the system. This leads to a trajectory description of the dynamics where each fictitious trajectory accounts for decoherence due to the bath degrees of freedom. The results are illustrated by computations of the rate constant of a model nonadiabatic chemical reaction.
Markovian quantum master equations (MQMEs) were established nearly half a century ago. They have often been used in the study of irreversible thermodynamics. However, the previous results were mainly concerned about ensemble averages; the stochastic thermodynamics of these systems went unnoticed for a very long time. This situation remained unchanged until a variety of fluctuation theorems in classical and quantum regimes were found in the past two decades. In this paper, we systematically summarize the current understanding on the stochastic heat and work in MQMEs using two distinct strategies. One strategy is to treat the system and its surrounding heat bath as a closed quantum system, to suppose that the evolution of the composite system is unitary under a time-dependent total Hamiltonian and to define the heat and work as the changes in energy by applying two energy measurements scheme to the composite system. The other strategy is to unravel these MQMEs into random quantum jump trajectories (QJTs) and to define the stochastic heat and work along the individual trajectories. Many important physical concepts, mathematical techniques, and fluctuation theorems at different descriptive levels are given in as detailed a manner as possible. We also use concrete models to illustrate these results.
Characteristic functions (CFs) provide a very efficient method for evaluating the probability density functions of stochastic thermodynamic quantities and investigating their statistical features in quantum master equations (QMEs). A conventional procedure for obtaining these functions is to resort to a first-principles approach; namely, the evolution equations of the CFs of the combined system and its environment are obtained and then projected into the degrees of freedom of the system. However, the QMEs can be unraveled by a quantum jump trajectory. Thermodynamic quantities such as the heat, work, and entropy production can be well defined along a trajectory. Hence, on the basis of the notion of a trajectory, can we straightforwardly derive these CFs, e.g., their evolution equations? This is essential to establish the self-contained stochastic thermodynamics of a QME. In this paper, we show that it is indeed plausible and also simple. Particularly, these equations are fully consistent with those obtained by the first-principles method. Our results have practical significance; they indicate that the quantum fluctuation relations could be verified by more realistic photocounting experiments.
An open quantum system is usually characterized by a reduced ensemble density matrix, the dynamics of which is governed by a generalized Master equation. Transforming this equation of motion into the instantaneous diagonal basis of the corresponding reduced density matrix, we can separate the coherent and incoherent part of the dynamics: The coherent dynamics is incorporated in the time development of the diagonal basis states, while the coupling to the reservoirs leads to simple rate equations. Interpreting these rate equations as a stochastic point process allows one to simulate the stochastic time evolution (random telegraph signals, ``quantum jumps'') of single-quantum systems. The diagonal representation can be considered as a generalization of the dressed-state picture of open quantum systems. Numerical simulations (``quantum Monte Carlo'') allow one to derive various dynamical properties (including correlation functions) of single-quantum systems. This concept is applied to different two- and three-level scenarios (\ensuremath{\lambda} and \ensuremath{\nu} configuration), and its limitations are discussed.