A theoretical framework for the nonequilibrium statistical mechanics of open systems is constructed. This is concerned with a formulation of a generalized master equation governing the evolution of an arbitrary system S in interaction with a ``large'' reservoir R. The dynamics of S are analyzed on the basis of a precise quantum-mechanical treatment of the microscopic equations of motion for the combined system S + R. On proceeding to the thermodynamical limit for R we obtain a generalized master equation for S, subject to specified conditions on the many-particle structure of R, its initial state, and its coupling to S. This master equation corresponds to a self-contained law of motion for S, in which the R variables appear only in the forms of certain thermal averages, taken over the initial state. This dynamical law is a generalization of the quantum-mechanical Liouville equation to a form appropriate to open systems.
A theoretical framework for the nonequilibrium statistical mechanics of open systems is constructed. This is concerned with a formulation of a generalized master equation governing the evolution of an arbitrary system S in interaction with a ``large'' reservoir R. The dynamics of S are analyzed on the basis of a precise quantum-mechanical treatment of the microscopic equations of motion for the combined system S + R. On proceeding to the thermodynamical limit for R we obtain a generalized master equation for S, subject to specified conditions on the many-particle structure of R, its initial state, and its coupling to S. This master equation corresponds to a self-contained law of motion for S, in which the R variables appear only in the forms of certain thermal averages, taken over the initial state. This dynamical law is a generalization of the quantum-mechanical Liouville equation to a form appropriate to open systems.
A statistical mechanical formulation where nonequilibrium averages of selected quantum observables are given exactly as averages over local density operators is used to describe the dynamics and thermodynamics of a small quantum system coupled to reservoirs. The local density operators are functionals of constraint variables that play the role of thermodynamic forces that satisfy a set of equations of motion. A focus of the work is on the evolution of the average internal energy of the quantum subsystem that may be subject to external autonomous driving that does work on the system, and on entropy production in the system. The nonequilibrium statistical thermodynamics the quantum subsystem coupled to reservoirs, as well as that for the isolated subsystem and reservoirs, are discussed. When the subsystem is coupled to large quantum reservoirs, the effects of the quantum subsystem on the reservoirs can be captured through boundary conditions on the reservoir equations, and these boundary conditions are derived. The formulation is illustrated by considering the heat transfer through a system comprising a quantum system coupled to two heat reservoirs with different temperatures.
We construct a C*-algebraic formulation of the dynamics of a pair of mutually interacting quantum-mechanical systems S̃ and Ŝ, the former being finite and the latter infinite. Our basic assumptions are that: (i) Ŝ, when isolated, satisfies the Dubin-Sewell dynamical axioms; (ii) the coupling between S̃ and Ŝ is energetically bounded and spatially localized; and (iii) the initial states of S̃ and Ŝ are mutually uncorrelated, with S̃ in an arbitrary normal state and Ŝ in a Gibbs state. Our formulation leads to a rigorous theory of (a) the dynamics of a finite open system, i.e., of a finite system (S̃) coupled to an ``infinite reservoir'' (Ŝ), and of (b) the dynamics of an infinite system (Ŝ), driven from equilibrium by a ``signal generator'' (S̃). As regards (a), we show that the state of S̃ always remains normal, and we derive a generalized master equation (in an appropriate Banach space) governing its temporal evolution. As regards (b), we show that the state of Ŝ always corresponds to a (time-dependent) density matrix in the representation space of the algebra of observables for Ŝ, induced by the initial Gibbs state. By formulating the linear part (appropriately defined) of the response of Ŝ to S̃, we generalize the fluctuation-dissipation theorem to infinite systems. Further, we show that the total effect of S̃ on Ŝ reduces to that of a ``classical'' time-dependent external force in cases where the initial state of S̃ possesses certain coherence properties similar to those of the Glauber type.
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.
Questions about the route from a nonequilibrium initial state to the final global equilibrium have played an important role since the early days of phenomenological thermodynamics and statistical mechanics. Nowadays, their implications reach from central technical devices of the contemporary human society, like heat engines, refrigerators and computers to recent physics at almost all length scales, from Bose-Einstein-condensation and superconductors to black holes. This work addresses the foundation of macroscopic laws concerning the decay to equilibrium, e.g. the celebrated Fourier's Law, on microscopic Schrödingerian quantum dynamics. Here, a proper treatment requires the usage of modern methods in theoretical physics such as the Theory of Open Quantum Systems, the Kubo Formula in Liouville Space and the novel Hilbert Space Average Method. It turns out that both the relaxation to equilibrium as well as the transport of heat is mainly determined by quantum effects comparable to the role of entanglement in considerations of the global equilibrium within Quantum Thermodynamics. Finally, the foundation of phenomenological thermodynamics on a microscopic theory will hopefully improve our understanding of those most impressive and far-reaching theories and their background and will possibly open the way to overcoming their nanoscopic limits.
We develop a general theory describing the thermodynamical behavior of open quantum systems coupled to thermal baths beyond perturbation theory. Our approach is based on the exact time-local quantum master equation for the reduced open-system states, and on a principle of minimal dissipation. This principle leads to a unique prescription for the decomposition of the master equation into a Hamiltonian part representing coherent time evolution and a dissipator part describing dissipation and decoherence. Employing this decomposition we demonstrate how to define work, heat, and entropy production, formulate the first and second laws of thermodynamics, and establish the connection between violations of the second law and quantum non-Markovianity.
Entropy in nonequilibrium statistical mechanics is investigated theoretically so as to extend the well-established equilibrium framework to open nonequilibrium systems. We first derive a microscopic expression of nonequilibrium entropy for an assembly of identical bosons/fermions interacting via a two-body potential. This is performed by starting from the Dyson equation on the Keldysh contour and following closely the procedure of Ivanov, Knoll and Voskresensky [Nucl. Phys. A {\bf 672} (2000) 313]. The obtained expression is identical in form with an exact expression of equilibrium entropy and obeys an equation of motion which satisfies the H-theorem in a limiting case. Thus, entropy can be defined unambiguously in nonequilibrium systems so as to embrace equilibrium statistical mechanics. This expression, however, differs from the one obtained by Ivanov {\em et al}., and we show explicitly that their ``memory corrections'' are not necessary. Based on our expression of nonequilibrium entropy, we then propose the following principle of maximum entropy for nonequilibrium steady states: ``The state which is realized most probably among possible steady states without time evolution is the one that makes entropy maximum as a function of mechanical variables, such as the total particle number, energy, momentum, energy flux, etc.'' During the course of the study, we also develop a compact real-time perturbation expansion in terms of the matrix Keldysh Green's function.