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Journal of Statistical Mechanics Theory and Experiment

Quantum equilibrium factor in the decay of a metastable state at low temperature

Debashis Barik, Deb Shankar Ray

Published Jun 5, 2006• 2 citations
Publisher

Abstract

The Kramers factor is the key nonequilibrium contribution to the decay rate of a metastable state of a system in contact with a thermal bath. In the 1980s Wolynes introduced a quantum equilibrium correction to the overall rate. This is responsible for tunnelling and quantum enhancement of rate at low temperature. Based on a quantum formulation of a system–reservoir model and a Wigner canonical thermal distribution function for the harmonic oscillator bath we suggest a generalization of the quantum equilibrium factor and a consequent rate expression which are valid in the deep tunnelling region.

DOI
10.1088/1742-5468/2006/06/p06001

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The Kramers factor is the key nonequilibrium contribution to the decay rate of a metastable state of a system in contact with a thermal bath. In the 1980s Wolynes introduced a quantum equilibrium correction to the overall rate. This is responsible for tunnelling and quantum enhancement of rate at low temperature. Based on a quantum formulation of a system–reservoir model and a Wigner canonical thermal distribution function for the harmonic oscillator bath we suggest a generalization of the quantum equilibrium factor and a consequent rate expression which are valid in the deep tunnelling region.
The spin-bath induced decay of a quantum system out of a metastable state, which can tunnel and undergo thermal activation, is considered. The treatment is based on the c-number description of bath degrees of freedom and a canonical thermal distribution of the associated c-number variables. We show that, apart from the usual frequency prefactor and its dynamical modification in the spatial diffusion-limited regime, i.e., the Grote-Hynes factor, the rate coefficient contains two other factors. One is a quantum correction to the dynamical factor resulting from quantum transmission and reflection of the particle at the finite barrier. This term exhibits exponential rate enhancement at low temperature. The other one is a quantum corrected Arrhenius factor, which incorporates the effect of thermal saturation. At 0 K, dissipation due to tunneling multiplies the tunneling probability by a factor that gets exponentially damped by friction, implying that, at this temperature, the behavior of spin bath is almost identical to that of a harmonic bath.
Decay of the metastable state is analyzed within the quantum Kramers model in the weak-to-intermediate dissipation regime. The decay kinetics in this regime is determined by energy exchange between the unstable mode and the stable modes of thermal bath. In our previous paper [Phys. Rev. A 42, 4427 (1990)PLRAAN1050-294710.1103/PhysRevA.42.4427], Grabert's perturbative approach to well dynamics in the case of the discrete bath [Phys. Rev. Lett. 61, 1683 (1988)PRLTAO0031-900710.1103/PhysRevLett.61.1683] has been extended to account for the second order terms in the classical equations of motion (EOM) for the stable modes. Account of the secular terms reduces EOM for the stable modes to those of the forced oscillator with the time-dependent frequency (TDF oscillator). Analytic expression for the characteristic function of energy loss of the unstable mode has been derived in terms of the generating function of the transition probabilities for the quantum forced TDF oscillator. In this paper, the approach is further developed and applied to the case of the continuous frequency spectrum of the bath. The spectral density functions of the bath of stable modes are expressed in terms of the dissipative properties (the friction function) of the original bath. They simplify considerably for the one-dimensional systems, when the density of phonon states is constant. Explicit expressions for the fourth order corrections to the linear response theory result for the characteristic function of the energy loss and its cumulants are obtained for the particular case of the cubic potential with Ohmic (Markovian) dissipation. The range of validity of the perturbative approach in this case is determined (γ/ω_{b}<0.26), which includes the turnover region. The dominant correction to the linear response theory result is associated with the "work function" and leads to reduction of the average energy loss and its dispersion. This reduction increases with the increasing dissipation strength (up to ∼10%) within the range of validity of the approach. We have also calculated corrections to the depopulation factor and the escape rate for the quantum and for the classical Kramers models. Results for the classical escape rate are in very good agreement with the numerical simulations for high barriers. The results can serve as an additional proof of the robustness and accuracy of the linear response theory.
We use a canonical quantization procedure to set up a quantum Fokker-Planck-Kramers equation that accounts for quantum dissipation in a thermal environment. The dissipation term is chosen to ensure that the thermodynamic equilibrium is described by the Gibbs state. An expression for the quantum entropy production that properly describes quantum systems in a nonequilibrium stationary state is also provided. The time-dependent solution is given for a quantum harmonic oscillator in contact with a heat bath. We also obtain the stationary solution for a system of two coupled harmonic oscillators in contact with reservoirs at distinct temperatures, from which we obtain the entropy production and the quantum thermal conductance.
The quantum-mechanical version of the Kramers turnover problem is considered. The multidimensional character of the problem is taken into account via transformation to normal modes. This eliminates the coupling to the bath near the barrier top allowing the use of a simple harmonic transmission coefficient for the barrier dynamics. The well dynamics is described by a continuum form of a master equation for the energy in the unstable normal mode. Within first-order perturbation theory, the equations of motion for the stable normal modes have the form of a forced oscillator. The transition probability kernel is found using the known solution for the quantum forced oscillator problem. An expression for the quantum escape rate is derived. It encompasses all previously known limiting results in the thermally activated tunneling regime. The depopulation factor, which accounts for the nonequilibrium energy distribution is evaluated. The quantum transition probability kernel is broader than the classical and is skewed towards lower energies. Interplay between these two effects, together with a positive tunneling contribution, determines the relative magnitude of the quantum rate compared to the classical one. The theory is valid for arbitrary dissipation. Its use is illustrated for the case of a cubic potential with Ohmic (Markovian) dissipation.
The problem of metastability due to quantum and thermal fluctuations in a weakly damped system is treated within Feynman's influence-functional theory. It is shown that quite generally the nonequilibrium density matrix may be written as a single path integral. For a cubic metastable potential it has the form of a Feynman propagator with a complex Lagrangian containing second-order derivatives in time and terms noninvariant under time reversal. Dissipative tunneling and thermal activation emerge together as different solutions of the associated Lagrange equations. The low-temperature correction to the exponent of the tunneling rate behaves as Tn+1{T}^{n+1}Tn+1 for a spectrum of bath excitations vanishing as ${\ensuremath{\omega}}^{n}$. It is shown, moreover, how this result may be understood in terms of environment-assisted tunneling. Thus the low-temperature behavior of the tunneling rate provides a method to measure the dissipation mechanism in the quantum regime.