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arXiv:cond-mat/0611270 · Journal of the Physical Society of Japan

Entropy in Nonequilibrium Statistical Mechanics

Takafumi Kita

Published Nov 15, 2006• 21 citations
arXivHTMLPDF

Abstract

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.

DOI
10.1143/jpsj.75.114005

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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 HHH-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.
In this article, we present a concise and self-contained introduction to nonequilibrium statistical mechanics with quantum field theory by considering an ensemble of interacting identical bosons or fermions as an example. Readers are assumed to be familiar with the Matsubara formalism of equilibrium statistical mechanics such as Feynman diagrams, the proper self-energy, and Dyson's equation. The aims are threefold: (i) to explain the fundamentals of nonequilibrium quantum field theory as simple as possible on the basis of the knowledge of the equilibrium counterpart; (ii) to elucidate the hierarchy in describing nonequilibrium systems from Dyson's equation on the Keldysh contour to the Navier-Stokes equation in fluid mechanics via quantum transport equations and the Boltzmann equation; (iii) to derive an expression of nonequilibrium entropy that evolves with time. In stage (i), we introduce nonequilibrium Green's function and the self-energy uniquely on the round-trip Keldysh contour, thereby avoiding possible confusions that may arise from defining multiple Green's functions at the very beginning. We try to present the Feynman rules for the perturbation expansion as simple as possible. In particular, we focus on the self-consistent perturbation expansion with the Luttinger-Ward thermodynamic functional, i.e., Baym's Phi-derivable approximation, which has a crucial property for nonequilibrium systems of obeying various conservation laws automatically. We also show how the two-particle correlations can be calculated within the Phi-derivable approximation, i.e., an issue of how to handle the "Bogoliubov-Born-Green-Kirkwood-Yvons (BBGKY) hierarchy".
A quantum statistical expression for the entropy of a nonequilibrium system is defined so as to be consistent with Gibbs’ relation, and is shown to corresponds to dynamical variable by introducing analogous to the Heisenberg picture in quantum mechanics. The general relation between system-reservoir interactions and an entropy change operator in an open quantum system, relying just on the framework of statistical mechanics and the definition of von Neumann entropy. By using this formula, we can obtain the correct entropy production in the linear response framework. The present derivation of entropy production is directly based on the first principle of microscopic time-evolution, while the previous standard argument is due to the thermodynamic energy balance.
In thermodynamics and statistical mechanics entropy is the fundamental physical quantity to describe the evolution of a statistical ensemble. Its microscopic definition was provided by Boltzmann through the celebrated expression S = kB ln Γ, where kB is the Boltzmann constant and Γ is the number of microstates exploiting the given macroscopic properties. In this context, it is well known that in classical mechanics the entropy: i) allows the violation of the uncertainty principle [1], [2]; ii) can be considered as a special case of the so-called Boltzmann-Gibbs-Shannon entropy that enables one to apply results of information theory to physics [1], [3]. In particular, by introducing the principle of maximum entropy (MEP) it was found possible to derive rigorous hydrodynamic (HD) models based on the moments of the distribution function to all orders of a power expansion and including appropriate closure conditions [4], [5]. Accordingly, making use of the Lagrange multipliers technique, it was found possible to construct the set of evolution equations for the macro-variables of interest. Apart from some partial attempts [3], [6], this is no longer the case in quantum mechanics. Here, the main difficulties concern with: i) the definition of a proper quantum entropy that includes particle indistinguishability; ii) the formulation of a global quantum MEP (QMEP) that allows one to obtain a quantum distribution function both for thermodynamic equilibrium and nonequilibrium configurations. From one hand, in the framework of a nonlocal quantum theory, the generalization of the corresponding Lagrange multipliers is also an open problem. Fron another hand, a rigorous formulation of quantum HD (QHD) closed models is a demanding issue for many kinds of problems in quantum systems like, interacting fermionic and bosonic gases, quantum turbulence, quantum fluids, quantized vortices, nuclear physics, confined carrier transport in semiconductor heterostrucures, phonon and electron transport in nanostructures, nanowires and thin layers. The aim of this talk is to address the above drawbacks by defining a quantum entropy in terms of the reduced density matrix, thus explicitly incorporating quantum statistics into problems involving a system of identical particles. As a further step, with respect to the uncertainty principle, starting from the Wigner representation we formulate a quantum maximum entropy principle which, in the framework of information theory, allows us to obtain a non-local theory for the system under study. As a final step, we determine a closed quantum hydrodynamic model for the macroscopic variables used as constraints in the QMEP approach.
Exact equations of motion for the space- and time-dependent thermodynamic coordinates of a many-body system are derived directly from the Liouville equation. This is done by definining a generalized canonical density operator depending only upon present values of the thermodynamic coordinates. This operator is used no matter how far the system is from equilibrium. An explicit expression for the entropy of a system possibly not in equilibrium is given in terms of this operator. The equation of motion for the operator is derived, and the coupled, nonlinear, integrodifferential equations of motion for the thermodynamic coordinates follow immediately.
Starting from the usual formulation of nonequilibrium quantum statistical mechanics, the expectation value of an operator A in a steady state nonequilibrium quantum system is shown to have the form 〈A〉 =Tr{${\mathit{e}}^{\mathrm{\ensuremath{-}}\mathrm{\ensuremath{\beta}}(\mathit{H}\mathrm{\ensuremath{-}}\mathit{Y})}$A} /Tr{${\mathit{e}}^{\mathrm{\ensuremath{-}}\mathrm{\ensuremath{\beta}}(\mathit{H}\mathrm{\ensuremath{-}}\mathit{Y})}$}, where H is the Hamiltonian, \ensuremath{\beta} is the inverse of the temperature, and Y is an operator which depends on how the system is driven out of equilibrium. Because 〈A〉 is not expressed as a sum of correlation functions integrated over real time, one can now consider performing nonperturbative calculations in interacting nonequilibrium quantum problems.
A theory of non-equilibrium thermodynamics is developed. The general method to derive the closed set of kinetic equations for expectation values of physical quantities is developed, by making use of the functional Taylor expansion with respect to expectation values of physical quantities around the reference state. For this purpose, a definition of the thermodynamic state in the system whose state changes with time is presented in order to describe the general state of the many-body system from the unified point of view. The statistical mechanical probability distribution functions for the quantum-mechanical expectation values at the stationary state are developed, without making use of the concept of the constant of the motion. The relation between the expectation value and the most probable value for the probability distribution function is discussed, and it is found that both values are equivalent to each other, if the system is extended infinitely in space and time. Thus the condition for the thermodynamic limit may be defined in a generalized way. Our method is looked as a perturbational one in the equilibrium statistical mechanics, though the choice of the reference state is arbitrary.