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Physical review. E

Integral fluctuation theorem and generalized Clausius inequality for microcanonical and pure states

Robin Heveling, Jiaozi Wang, Robin Steinigeweg, Jochen Gemmer B

Published Jun 10, 2022• 2 citations
Publisher

Abstract

Fluctuation theorems are cornerstones of modern statistical mechanics and their standard derivations routinely rely on the crucial assumption of a canonical equilibrium state. Yet rigorous derivations of certain fluctuation theorems for microcanonical states and pure energy eigenstates in isolated quantum systems are still lacking and constitute a major challenge to theory. In this work we tackle this challenge and present such a derivation of an integral fluctuation theorem (IFT) by invoking two central and physically natural conditions, i.e., the so-called "stiffness" and "smoothness" of transition probabilities. Our analytical arguments are additionally substantiated by numerical simulations for archetypal many-body quantum systems, including integrable as well as nonintegrable models of interacting spins and hard-core bosons on a lattice. These simulations strongly suggest that "stiffness" and "smoothness" are indeed of vital importance for the validity of the IFT for microcanonical and pure states. Our work contrasts with recent approaches to the IFT based on Lieb-Robinson speeds and the eigenstate thermalization hypothesis.

DOI
10.1103/physreve.105.064112

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Fluctuation theorems are cornerstones of modern statistical mechanics and their standard derivations routinely rely on the crucial assumption of a canonical equilibrium state. Yet rigorous derivations of certain fluctuation theorems for microcanonical states and pure energy eigenstates in isolated quantum systems are still lacking and constitute a major challenge to theory. In this work we tackle this challenge and present such a derivation of an integral fluctuation theorem (IFT) by invoking two central and physically natural conditions, i.e., the so-called "stiffness" and "smoothness" of transition probabilities. Our analytical arguments are additionally substantiated by numerical simulations for archetypal many-body quantum systems, including integrable as well as nonintegrable models of interacting spins and hard-core bosons on a lattice. These simulations strongly suggest that "stiffness" and "smoothness" are indeed of vital importance for the validity of the IFT for microcanonical and pure states. Our work contrasts with recent approaches to the IFT based on Lieb-Robinson speeds and the eigenstate thermalization hypothesis.
We present a derivation of the integral fluctuation theorem (IFT) for isolated quantum systems based on some natural assumptions on transition probabilities. Under these assumptions of "stiffness" and "smoothness" the IFT immediately follows for microcanonical and pure quantum states. We numerically check the IFT as well as the validity of our assumptions by analyzing two exemplary systems. We have been informed by T. Sagawa et al. that he and his co-workers found comparable numerical results and are preparing a corresponding paper, which should be available on the same day as the present text. We recommend reading their submission.
The canonical ensemble plays a crucial role in statistical mechanics in and out of equilibrium. For example, the standard derivation of the fluctuation theorem relies on the assumption that the initial state of the heat bath is the canonical ensemble. On the other hand, the recent progress in the foundation of statistical mechanics has revealed that a thermal equilibrium state is not necessarily described by the canonical ensemble but can be a quantum pure state or even a single energy eigenstate, as formulated by the eigenstate thermalization hypothesis (ETH). Then a question raised is how these two pictures, the canonical ensemble and a single energy eigenstate as a thermal equilibrium state, are compatible in the fluctuation theorem. In this paper, we theoretically and numerically show that the fluctuation theorem holds in both of the long- and short-time regimes, even when the initial state of the bath is a single energy eigenstate of a many-body system. Our proof of the fluctuation theorem in the long-time regime is based on the ETH, while it was previously shown in the short-time regime on the basis of the Lieb-Robinson bound and the ETH [Phys. Rev. Lett. 119, 100601 (2017)0031-900710.1103/PhysRevLett.119.100601]. The proofs for these time regimes are theoretically independent and complementary, implying the fluctuation theorem in the entire time domain. We also perform a systematic numerical simulation of hard-core bosons by exact diagonalization and verify the fluctuation theorem in both of the time regimes by focusing on the finite-size scaling. Our results contribute to the understanding of the mechanism that the fluctuation theorem emerges from unitary dynamics of quantum many-body systems and can be tested by experiments with, e.g., ultracold atoms.
We prove the second law of thermodynamics and the nonequilibrium fluctuation theorem for pure quantum states. The entire system obeys reversible unitary dynamics, where the initial state of the heat bath is not the canonical distribution but is a single energy eigenstate that satisfies the eigenstate-thermalization hypothesis. Our result is mathematically rigorous and based on the Lieb-Robinson bound, which gives the upper bound of the velocity of information propagation in many-body quantum systems. The entanglement entropy of a subsystem is shown connected to thermodynamic heat, highlighting the foundation of the information-thermodynamics link. We confirmed our theory by numerical simulation of hard-core bosons, and observed dynamical crossover from thermal fluctuations to bare quantum fluctuations. Our result reveals a universal scenario that the second law emerges from quantum mechanics, and can be experimentally tested by artificial isolated quantum systems such as ultracold atoms.
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.
We derive an upper bound on the difference between the long-time average and the microcanonical ensemble average of observables in isolated quantum systems. We propose, numerically verify, and analytically support a new hypothesis, the eigenstate randomization hypothesis (ERH), which implies that in the energy eigenbasis the diagonal elements of observables fluctuate randomly. We show that ERH includes the eigenstate thermalization hypothesis (ETH) and makes the aforementioned bound vanishingly small. Moreover, ERH is applicable to integrable systems for which ETH breaks down. We argue that the range of the validity of ERH determines that of the microcanonical description.
Deriving conditions under which a macroscopic system thermalizes directly from the underlying quantum many-body dynamics of its microscopic constituents is a long-standing challenge in theoretical physics. The well-known eigenstate thermalization hypothesis (ETH) is presumed to be a key mechanism, but has defied rigorous verification for generic systems thus far. A weaker variant (weak ETH), by contrast, is provably true for a large variety of systems, including even many integrable models, but its implications with respect to the problem of thermalization are still largely unexplored. Here we analytically demonstrate that systems satisfying the weak ETH exhibit thermalization for two very natural classes of far-from-equilibrium initial conditions: the overwhelming majority of all pure states with a preset nonequilibrium expectation value of some given local observable, and the Gibbs states of a Hamiltonian which subsequently is subject to a quantum quench in the form of a sudden change of some local system properties.