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American Journal of Physics

State Function Formulation of Elementary Relaxation Processes

Paul E. Phillipson

Published Apr 1, 1971• 1 citation
Publisher

Abstract

The approach to thermal equilibrium of a free particle and a harmonic oscillator interacting with a heat bath can be understood from a semiclassical point of view in terms of the time evolution of a quantum mechanical state function appropriate to each system. The state functions are parameterized such that expectation values comply with the predictions of the classical theory of Brownian motion, with the consequence that the Fokker-Planck equation for a free particle in velocity space, the Montroll-Shuler equation for a quantum oscillator in discrete energy space, and their solutions are arrived at by a common procedure. These relaxation processes become visualizable as the progressive development from a coherent, relatively ordered state to that of equilibrium, so that the loss of information as equilibrium is reached and the consequences of random phasing can be traced dynamically in some detail. The unity of approach is reinforced by the demonstration that since both equations represent Markoffian processes, the Montroll-Shuler equation predicts distributions in coordinate space and momentum space which satisfy a Fokker-Planck equation.

DOI
10.1119/1.1986160

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The approach to thermal equilibrium of a free particle and a harmonic oscillator interacting with a heat bath can be understood from a semiclassical point of view in terms of the time evolution of a quantum mechanical state function appropriate to each system. The state functions are parameterized such that expectation values comply with the predictions of the classical theory of Brownian motion, with the consequence that the Fokker-Planck equation for a free particle in velocity space, the Montroll-Shuler equation for a quantum oscillator in discrete energy space, and their solutions are arrived at by a common procedure. These relaxation processes become visualizable as the progressive development from a coherent, relatively ordered state to that of equilibrium, so that the loss of information as equilibrium is reached and the consequences of random phasing can be traced dynamically in some detail. The unity of approach is reinforced by the demonstration that since both equations represent Markoffian processes, the Montroll-Shuler equation predicts distributions in coordinate space and momentum space which satisfy a Fokker-Planck equation.
The approach to equilibrium of a quantum mechanical system in interaction with a bath is studied from a practical as well as a conceptual point of view. Explicit memory functions are derived for given models of bath couplings. If the system is a harmonic oscillator representing a molecule in interaction with a reservoir, the generalized master equation derived becomes an extension into the coherent domain of the well-known Montroll–Shuler equation for vibrational relaxation and unimolecular dissociation. A generalization of the Bethe–Teller result regarding energy relaxation is found for short times. The theory has obvious applications to relaxation dynamics at ultra-short times as in observations on the femtosecond time scale and to the investigation of quantum coherence at those short times. While vibrational relaxation in chemical physics is a primary target of the study, another system of interest in condensed matter physics, an electron or hole in a lattice subjected to a strong DC electric field that gives rise to well-known Wannier–Stark ladders, is naturally addressed with the theory. Specific system–bath interactions are explored to obtain explicit details of the dynamics. General phenomenological descriptions of the reservoir are considered rather than specific microscopic realizations.
A new approach to quantum Markov processes is developed and the corresponding Fokker-Planck-like equation is derived. The latter was examined to reproduce known results from classical and quantum physics. It was also applied to the phase-space description of a mechanical system thus leading to a new treatment of this problem different from the Wigner presentation. The equilibrium probability density obtained in the mixed coordinate-momentum space is a reasonable extension of the Gibbs canonical distribution.
We first point out that nonrelativistic quantum mechanics formulated at imaginary time s = it can formally be recognized as the Fokker-Planck description of a classical Brownian motion, which occurs (in general) in a medium where particles are absorbed and emitted. We next offer a new formulation of quantum dynamics, which is basically the Langevin treatment of that Brownian motion. More explicitly, we derive a noise average representation of the transition probability W ( X", s"|X', s' ) in terms of the solutions to a Langevin equation with a Gaussian white noise. Upon analytic continuation back to real time W ( X", s"|X', s' ) becomes the propagator of the original Schrödinger equation, namely we have ⟨ X", t"|X', t' ⟩ = W ( X", it"|X', it' ). The main advantage of this approach is to permit a systematic application to quantum-dynamical problems of the mathematical techniques developed in the theory of classical stochastic processes, even when vector potentials and/or time-dependent potentials are present.
Relations between Hamiltonian mechanics and quantum mechanics are studied. It is stressed that classical mechanics possesses all the specific features of quantum theory: operators, complex variables, probabilities (in case of ergodic systems). The Planck constant and the Fock space appear after putting a dynamical system in a thermal bath. For harmonic oscillator in a thermal bath, the probability amplitudes can be identified with the complex valued phase functions f(q+ip)f(q+ip)f(q+ip) describing small deviations from the equilibrium state, when the time of relaxation is large. A chain of such oscillators models both the one-dimensional space (or string), and one-dimensional quantum field theory.
Recently, the Fokker-Planck (F-P) equation, satisfied by the phase-space distribution function of a Brownian (B) particle, has been derived from the Liouville equation, satisfied by the phase-space distribution function of the composite system, B particle plus fluid. We have started from a strictly quantum-mechanical formulation of the problem, using a density-matrix description of the composite system, and have shown that in an appropriate classical limit the F-P equation results. To lowest order in $\ensuremath{\hbar}$, our technique gives the same expression for the friction coefficient obtained earlier from the Liouville equation. In principle it yields corrections to the F-P equation to all orders in $\ensuremath{\hbar}$. We have shown that for a uniform fluid, the quantum corrections to the F-P equation to first order in $\ensuremath{\hbar}$ appear only as a shift in the friction coefficient. If the classical friction coefficient ${\ensuremath{\zeta}}_{0}$ is replaced by ${\ensuremath{\zeta}}_{0}+\ensuremath{\hbar}{\ensuremath{\zeta}}_{1}$, with an appropriate ${\ensuremath{\zeta}}_{1}$, then the F-P equation is given correctly to order $\ensuremath{\hbar}$. There is a difference in the mass dependence of ${\ensuremath{\zeta}}_{0}$ and ${\ensuremath{\zeta}}_{1}$ which suggests the existence of an isotope effect in the mobility of a particle moving through a quantum fluid. The technique employed in the derivation is to consider the expectation value of the density matrix of the system in a state in which the position and momentum of the particles are known with maximum accuracy (Kennard packet). This expectation value $\ensuremath{\mu}$ is an appropriate, positive, semiclassical phase-space distribution function. An appropriate equation is derived for $\ensuremath{\mu}$, which to lowest order in $\ensuremath{\hbar}$ is the Liouville equation. The remainder of the derivation is similar to the derivation in the classical case (a suitable projection technique is used).
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.