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Physical Review A

Quantum-mechanical harmonic chain attached to heat baths. I. Equilibrium properties

Ulrich Zürcher, Peter Talkner A

Published Sep 1, 1990• 37 citations
Publisher

Abstract

Starting from quantum Langevin equations for operators we study thermal properties of a one-dimensional harmonic chain to whose ends independent heat baths are attached. In this paper, we mainly discuss the thermal equilibrium state that the chain eventually approaches if the heat baths are at equal temperatures. In the classical limit, this state is determined by the Gibbs ensemble of the free chain, whereas in the quantal case, this is only true if the strength of coupling between chain and heat baths is made infinitely small. We find that corrections for finite coupling strength are appreciable only in boundary layers near both ends of the chain. The thickness of the boundary layers depends only on the temperature and not on the damping constant. Outside these boundary layers we find an analogy between thermal properties of the chain and a discrete random walk.

DOI
10.1103/physreva.42.3267

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Starting from quantum Langevin equations for operators we study thermal properties of a one-dimensional harmonic chain to whose ends independent heat baths are attached. In this paper, we mainly discuss the thermal equilibrium state that the chain eventually approaches if the heat baths are at equal temperatures. In the classical limit, this state is determined by the Gibbs ensemble of the free chain, whereas in the quantal case, this is only true if the strength of coupling between chain and heat baths is made infinitely small. We find that corrections for finite coupling strength are appreciable only in boundary layers near both ends of the chain. The thickness of the boundary layers depends only on the temperature and not on the damping constant. Outside these boundary layers we find an analogy between thermal properties of the chain and a discrete random walk.
The nonzero ground-state energy of the quantum mechanical harmonic oscillator implies quantum fluctuations around the minimum of the potential with the mean-square value proportional to Planck's constant. On the other hand, thermal fluctuations occur when the oscillator is coupled to a heat bath. Using quantum statistical mechanics, this paper describes the transition from pure quantum fluctuations at zero temperature to classical thermal fluctuations in the high-temperature limit. It was early pointed out by Peierls that the classical mean-square thermal fluctuations in a harmonic chain—a linear chain of coupled harmonic oscillators—increase linearly with the distance of the masses from the fixed end of the chain, destroying long-range crystalline order. As shown here, the corresponding quantum fluctuations lead to a much slower logarithmic increase with the distance from the end. It is also shown that this behavior implies, for example, the absence of sharp Bragg peaks in x-ray scattering in an infinite chain at zero temperature, which instead shows power-law behavior typical for one-dimensional quantum liquids (called Luttinger liquids).
We study how energy transport in an integrable system is affected by the spectral densities of heat reservoirs. The model investigated here is the quantum harmonic chain with both ends in contact with two heat reservoirs at different temperatures. The master equation for the reduced density matrix is derived on the assumption that the reservoirs are composed of an infinite number of independent harmonic oscillators. We evaluate temperature profile and energy flux in the stationary state for the master equation and discuss how they depend on the types of spectral densities. When we attach the reservoirs of the same type of spectral density, we find that the temperature profile is independent of the types. On the other hand, when the two reservoirs have different types of spectral densities, the energy profile near the ends of the chain depends on the types. When the coupling is finite, the temperature profile near the ends shows a wide variation of behavior dependent on spectral densities and temperatures of reservoirs. This dependence is discussed with the Fokker-Planck equations obtained in the classical limit.
An open quantum system interacting with a heat bath at a given temperature is expected to reach the mean force Gibbs (MFG) state as a steady state. The MFG state is given by tracing out the bath degrees of freedom from the equilibrium Gibbs state of the total system plus bath. When the interaction between the system and the bath is not negligible, it is different from the usual system Gibbs state obtained from the system Hamiltonian only. Using the path integral method, we present the exact MFG state for a coupled system of quantum harmonic oscillators in contact with multiple thermal baths at the same temperature. We develop a nonperturbative method to calculate the covariances with respect to the MFG state. By comparing them with those obtained from the system Gibbs state, we find that the effect of coupling to the bath decays exponentially as a function of the distance from the system-bath boundary. This is similar to the skin effect found recently for a quantum spin chain interacting with an environment. Using the exact results, we also investigate the ultrastrong coupling limit where the coupling between the system and the bath gets arbitrarily large and makes a connection with the recent result found for a general quantum system.
The motion of a free quantum particle in a thermal environment is usually described by the quantum Langevin equation, where the effect of the bath is encoded through a dissipative and a noise term, related to each other via the fluctuation dissipation theorem. The quantum Langevin equation can be derived starting from a microscopic model of the thermal bath as an infinite collection of harmonic oscillators prepared in an initial equilibrium state. The spectral properties of the bath oscillators and their coupling to the particle determine the specific form of the dissipation and noise. Here we investigate in detail the well-known Rubin bath model, which consists of a one-dimensional harmonic chain with the boundary bath particle coupled to the Brownian particle. We show how in the limit of infinite bath bandwidth, we get the Drude model, and a second limit of infinite system-bath coupling gives the Ohmic model. A detailed analysis of relevant equilibrium correlation functions, such as the mean squared displacement, velocity autocorrelation functions, and response function are presented, with the aim of understanding the various temporal regimes. In particular, we discuss the quantum-to-classical crossover time scales where the mean square displacement changes from a ∼lnt to a ∼t dependence. We relate our study to recent work using linear response theory to understand quantum Brownian motion.
This paper revisits the classical problem of representing a thermal bath interacting with a system as a large collection of harmonic oscillators initially in thermal equilibrium. As is well known, the system then obeys an equation, which in the bulk and in the suitable limit tends to the Kramers–Langevin equation of physical kinetics. I consider time-dependent system-bath coupling and show that this leads to an additional harmonic force acting on the system. When the coupling is switched on and switched off rapidly, the force has delta-function support at the initial and final time. I further show that the work and heat functionals as recently defined in stochastic thermodynamics at strong coupling contain additional terms depending on the time derivative of the system-bath coupling. I discuss these terms and show that while they can be very large if the system-bath coupling changes quickly, they only give a finite contribution to the work that enters in Jarzynski’s equality. I also discuss that these corrections to standard work and heat functionals provide an explanation for non-standard terms in the change of the von Neumann entropy of a quantum bath interacting with a quantum system found in an earlier contribution (Aurell and Eichhorn, 2015).
The heat-bath frequency distribution, necessary to maintain the canonical commutation relations for all time for a quantum mechanical oscillator with non-Markovian features like memory-dependent damping, is shown to satisfy certain constraint relations. An algorithm is given to explicitly find the heat-bath frequency distribution in terms of a series expansion for all processes where the timescale for the non-Markovian memory kernel is much smaller than the inverse of the strength of damping term. In the non-Markovian case, the heat-bath distribution function exhibits dependence on the system characteristics. The KS periodicity conditions on the system Green functions as the system approaches equilibrium are established for the present case.