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Entropy

Non-Equilibrium Liouville and Wigner Equations: Moment Methods and Long-Time Approximations

R. F. Álvarez-Estrada

Published Mar 11, 2014• 3 citations
Publisher

Abstract

We treat the non-equilibrium evolution of an open one-particle statistical system, subject to a potential and to an external “heat bath” (hb) with negligible dissipation. For the classical equilibrium Boltzmann distribution, Wc,eq, a non-equilibrium three-term hierarchy for moments fulfills Hermiticity, which allows one to justify an approximate long-time thermalization. That gives partial dynamical support to Boltzmann’s Wc,eq, out of the set of classical stationary distributions, Wc;st, also investigated here, for which neither Hermiticity nor that thermalization hold, in general. For closed classical many-particle systems without hb (by using Wc,eq), the long-time approximate thermalization for three-term hierarchies is justified and yields an approximate Lyapunov function and an arrow of time. The largest part of the work treats an open quantum one-particle system through the non-equilibrium Wigner function, W. Weq for a repulsive finite square well is reported. W’s (< 0 in various cases) are assumed to be quasi-definite functionals regarding their dependences on momentum (q). That yields orthogonal polynomials, HQ,n(q), for Weq (and for stationary Wst), non-equilibrium moments, Wn, of W and hierarchies. For the first excited state of the harmonic oscillator, its stationary Wst is a quasi-definite functional, and the orthogonal polynomials and three-term hierarchy are studied. In general, the non-equilibrium quantum hierarchies (associated with Weq) for the Wn’s are not three-term ones. As an illustration, we outline a non-equilibrium four-term hierarchy and its solution in terms of generalized operator continued fractions. Such structures also allow one to formulate long-time approximations, but make it more difficult to justify thermalization. For large thermal and de Broglie wavelengths, the dominant Weq and a non-equilibrium equation for W are reported: the non-equilibrium hierarchy could plausibly be a three-term one and possibly not far from Gaussian, and thermalization could possibly be justified.

DOI
10.3390/e16031426

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We treat the non-equilibrium evolution of an open one-particle statistical system, subject to a potential and to an external “heat bath” (hb) with negligible dissipation. For the classical equilibrium Boltzmann distribution, Wc,eq, a non-equilibrium three-term hierarchy for moments fulfills Hermiticity, which allows one to justify an approximate long-time thermalization. That gives partial dynamical support to Boltzmann’s Wc,eq, out of the set of classical stationary distributions, Wc;st, also investigated here, for which neither Hermiticity nor that thermalization hold, in general. For closed classical many-particle systems without hb (by using Wc,eq), the long-time approximate thermalization for three-term hierarchies is justified and yields an approximate Lyapunov function and an arrow of time. The largest part of the work treats an open quantum one-particle system through the non-equilibrium Wigner function, W. Weq for a repulsive finite square well is reported. W’s (< 0 in various cases) are assumed to be quasi-definite functionals regarding their dependences on momentum (q). That yields orthogonal polynomials, HQ,n(q), for Weq (and for stationary Wst), non-equilibrium moments, Wn, of W and hierarchies. For the first excited state of the harmonic oscillator, its stationary Wst is a quasi-definite functional, and the orthogonal polynomials and three-term hierarchy are studied. In general, the non-equilibrium quantum hierarchies (associated with Weq) for the Wn’s are not three-term ones. As an illustration, we outline a non-equilibrium four-term hierarchy and its solution in terms of generalized operator continued fractions. Such structures also allow one to formulate long-time approximations, but make it more difficult to justify thermalization. For large thermal and de Broglie wavelengths, the dominant Weq and a non-equilibrium equation for W are reported: the non-equilibrium hierarchy could plausibly be a three-term one and possibly not far from Gaussian, and thermalization could possibly be justified.
We consider non-equilibrium open statistical systems, subject to potentials and to external “heat baths” (hb) at thermal equilibrium at temperature T (either with ab initio dissipation or without it). Boltzmann’s classical equilibrium distributions generate, as Gaussian weight functions in momenta, orthogonal polynomials in momenta (the position-independent Hermite polynomialsHn’s). The moments of non-equilibrium classical distributions, implied by the Hn’s, fulfill a hierarchy: for long times, the lowest moment dominates the evolution towards thermal equilibrium, either with dissipation or without it (but under certain approximation). We revisit that hierarchy, whose solution depends on operator continued fractions. We review our generalization of that moment method to classical closed many-particle interacting systems with neither a hb nor ab initio dissipation: with initial states describing thermal equilibrium at T at large distances but non-equilibrium at finite distances, the moment method yields, approximately, irreversible thermalization of the whole system at T, for long times. Generalizations to non-equilibrium quantum interacting systems meet additional difficulties. Three of them are: (i) equilibrium distributions (represented through Wigner functions) are neither Gaussian in momenta nor known in closed form; (ii) they may depend on dissipation; and (iii) the orthogonal polynomials in momenta generated by them depend also on positions. We generalize the moment method, dealing with (i), (ii) and (iii), to some non-equilibrium one-particle quantum interacting systems. Open problems are discussed briefly.
Non-equilibrium evolution at absolute temperature T and approach to equilibrium of statistical systems in long-time (t) approximations, using both hierarchies and functional integrals, are reviewed. A classical non-relativistic particle in one spatial dimension, subject to a potential and a heat bath (hb), is described by the non-equilibrium reversible Liouville distribution (W) and equation, with a suitable initial condition. The Boltzmann equilibrium distribution Weq generates orthogonal (Hermite) polynomials Hn in momenta. Suitable moments Wn of W (using the Hn’s) yield a non-equilibrium three-term hierarchy (different from the standard Bogoliubov–Born–Green–Kirkwood–Yvon one), solved through operator continued fractions. After a long-t approximation, the Wn’s yield irreversibly approach to equilibrium. The approach is extended (without hb) to: (i) a non-equilibrium system of N classical non-relativistic particles interacting through repulsive short range potentials and (ii) a classical ϕ4 field theory (without hb). The extension to one non-relativistic quantum particle (with hb) employs the non-equilibrium Wigner function (WQ): difficulties related to non-positivity of WQ are bypassed so as to formulate approximately approach to equilibrium. A non-equilibrium quantum anharmonic oscillator is analyzed differently, through functional integral methods. The latter allows an extension to relativistic quantum ϕ4 field theory (a meson gas off-equilibrium, without hb), facing ultraviolet divergences and renormalization. Genuine simplifications of quantum ϕ4 theory at high T and large distances and long t occur; then, through a new argument for the field-theoretic case, the theory can be approximated by a classical ϕ4 one, yielding an approach to equilibrium.
A three-dimensional model of binary chemical reactions is studied. We consider an ab initio quantum two-particle system subjected to an attractive interaction potential and to a heat bath at thermal equilibrium at absolute temperature T > 0 . Under the sole action of the attraction potential, the two particles can either be bound or unbound to each other. While at T = 0 , there is no transition between both states, such a transition is possible when T > 0 (due to the heat bath) and plays a key role as k B T approaches the magnitude of the attractive potential. We focus on a quantum regime, typical of chemical reactions, such that: (a) the thermal wavelength is shorter than the range of the attractive potential (lower limit on T) and (b) ( 3 / 2 ) k B T does not exceed the magnitude of the attractive potential (upper limit on T). In this regime, we extend several methods previously applied to analyze the time duration of DNA thermal denaturation. The two-particle system is then described by a non-equilibrium Wigner function. Under Assumptions (a) and (b), and for sufficiently long times, defined by a characteristic time scale D that is subsequently estimated, the general dissipationless non-equilibrium equation for the Wigner function is approximated by a Smoluchowski-like equation displaying dissipation and quantum effects. A comparison with the standard chemical kinetic equations is made. The time τ required for the two particles to transition from the bound state to unbound configurations is studied by means of the mean first passage time formalism. An approximate formula for τ, in terms of D and exhibiting the Arrhenius exponential factor, is obtained. Recombination processes are also briefly studied within our framework and compared with previous well-known methods.
This is the first of a series of papers which describe the functional-integral approach to the study of the statistical and kinetic properties of nonequilibrium quantum fields in flat and curved spacetimes. In this paper we treat a system of self-interacting bosons described by \ensuremath{\lambda}${\ensuremath{\varphi}}^{4}$ scalar fields in flat space. We adopt the closed-time-path (CTP or ``in-in'') functional formalism and use a two-particle irreducible (2PI) representation for the effective action. These formalisms allow for a full account of the dynamics of quantum fields, and put the correlation functions on an equal footing with the mean fields. By assuming a thermal distribution we recover the real-time finite-temperature theory as a special case. By requiring the CTP effective action to be stationary with respect to variations of the correlation functions we obtain an infinite set of coupled equations which is the quantum-field-theoretical generalization of the Bogoliubov-Born-Green-Kirkwood-Yvon (BBGKY) hierarchy. Truncation of this series leads to dissipative characteristics in the subsystem. In this context we discuss the nature of dissipation in interacting quantum fields.To one-loop order in a perturbative expansion of the CTP effective action, the 2PI formalism yields results equivalent to the leading 1/N expansion for an O(N)-symmetric scalar field. To higher-loop order we introduce a two-time approximation to separate the quantum-field effects of radiative correction and renormalization from the statistical-kinetic effects of collisions and relaxation. In the weak-coupling quasiuniform limit, the system of nonequilibrium quantum fields can subscribe to a kinetic theory description wherein the propagators are represented in terms of relativistic Wigner distribution functions. From a two-loop calculation we derive the Boltzmann equation for the distribution function and the gap equation for the effective mass of the quasiparticles. One can define an entropy function for the quantum gas of quasiparticles which satisfies the H theorem. We also calculate the limits to the validity of the binary collision approximation from a three-loop analysis. The theoretical framework established here can be generalized to nonconstant background fields and for curved spacetimes.
We study the dynamics of relaxation and thermalization in an exactly solvable model of a particle interacting with a harmonic oscillator bath. Our goal is to understand the effects of non-Markovian processes on the relaxational dynamics and to compare the exact evolution of the distribution function with approximate Markovian and non-Markovian quantum kinetics. There are two different cases that are studied in detail: (i) a quasiparticle (resonance) when the renormalized frequency of the particle is above the frequency threshold of the bath and (ii) a stable renormalized "particle" state below this threshold. The time evolution of the occupation number for the particle is evaluated exactly using different approaches that yield to complementary insights. The exact solution allows us to investigate the concept of the formation time of a quasiparticle and to study the difference between the relaxation of the distribution of bare particles and that of quasiparticles. For the case of quasiparticles, the exact occupation number asymptotically tends to a statistical equilibrium distribution that differs from a simple Bose-Einstein form as a result of off-shell processes whereas in the stable particle case, the distribution of particles does not thermalize with the bath. We derive a non-Markovian quantum kinetic equation which resums the perturbative series and includes off-shell effects. A Markovian approximation that includes off-shell contributions and the usual Boltzmann equation (energy conserving) are obtained from the quantum kinetic equation in the limit of wide separation of time scales upon different coarse-graining assumptions. The relaxational dynamics predicted by the non-Markovian, Markovian, and Boltzmann approximations are compared to the exact result. The Boltzmann approach is seen to fail in the case of wide resonances and when threshold and renormalization effects are important.
In this thesis we study three examples of interacting many-body systems undergoing a non equilibrium time evolution. Firstly we consider the time evolution in an integrable system: the sine-Gordon field theory in the repulsive regime. We will focus on the one point function of the semi-local vertex operator eiβφ(x)/2 on a specific class of initial states. By analytical means we show that the expectation value considered decays exponentially to zero at late times and we determine the decay time. The method employed is based on a form-factor expansion and uses the "Representative Eigenstate Approach" of Ref. [73] (a.k.a. "Quench Action"). In a second example we study the time evolution in models close to "special" integrable points characterised by hidden symmetries generating infinitely many local conservation laws that do not commute with one another, in addition to the infinite commuting family implied by integrability. We observe that both in the case where the perturbation breaks the integrability and when it breaks only the additional symmetries maintaining integrability, the local observables show a crossover behaviour from an initial to a final quasi stationary plateau. We investigate a weak coupling limit, identify a time window in which the effects of the perturbations become significant and solve the time evolution through a mean-field mapping. As an explicit example we study the XYZ spin-1/2 chain with additional perturbations that break integrability. Finally, we study the effects of integrability breaking perturbations on the non-equilibrium evolution of more general many-particle quantum systems, where the unperturbed integrable model is generic. We focus on a class of spinless fermion models with weak interactions. We employ equation of motion techniques that can be viewed as generalisations of quantum Boltzmann equations. We benchmark our method against time dependent density matrix renormalisation group computations and find it to be very accurate as long as interactions are weak. For small integrability breaking, we observe robust prethermalisation plateaux for local observables on all accessible time scales. Increasing the strength of the integrability breaking term induces a "drift" away from the prethermalisation plateaux towards thermal behaviour. We identify a time scale characterising this crossover.