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The Journal of Chemical Physics

Continuum limit frozen Gaussian approximation for the reduced thermal density matrix of dissipative systems

Riccardo Conte, Eli Pollak

Published Mar 1, 2012• 18 citations
Publisher

Abstract

A continuum limit frozen Gaussian approximation is formulated for the reduced thermal density matrix for dissipative systems. The imaginary time dynamics is obtained from a novel generalized Langevin equation for the system coordinates. The method is applied to study the thermal density in a double well potential in the presence of Ohmic-like friction. We find that the approximation describes correctly the delocalization of the density due to quantization of the vibrations in the well. It also accounts for the friction induced reduction of the tunneling density in the barrier region.

DOI
10.1063/1.3682241

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A continuum limit frozen Gaussian approximation is formulated for the reduced thermal density matrix for dissipative systems. The imaginary time dynamics is obtained from a novel generalized Langevin equation for the system coordinates. The method is applied to study the thermal density in a double well potential in the presence of Ohmic-like friction. We find that the approximation describes correctly the delocalization of the density due to quantization of the vibrations in the well. It also accounts for the friction induced reduction of the tunneling density in the barrier region.
A recently formulated continuum limit semiclassical initial value series representation (SCIVR) of the quantum dynamics of dissipative systems is applied to the study of vibrational relaxation of model harmonic and anharmonic oscillator systems. As is well known, the classical dynamics of dissipative systems may be described in terms of a generalized Langevin equation. The continuum limit SCIVR uses the Langevin trajectories as input, albeit with a quantum noise rather than a classical noise. Combining this development with the forward-backward form of the prefactor-free propagator leads to a tractable scheme for computing quantum thermal correlation functions. Here we present the first implementation of this continuum limit SCIVR series method to study two model problems of vibrational relaxation. Simulations of the dissipative harmonic oscillator system over a wide range of parameters demonstrate that at most only the first two terms in the SCIVR series are needed for convergence of the correlation function. The methodology is then applied to the vibrational relaxation of a dissipative Morse oscillator. Here, too, the SCIVR series converges rapidly as the first two terms are sufficient to provide the quantum mechanical relaxation with an estimated accuracy on the order of a few percent. The results in this case are compared with computations obtained using the classical Wigner approximation for the relaxation dynamics.
We develop a quantal cumulant dynamics method for the quantum tunneling in dissipative environment. Reduced equations of motion of classical and quantal cumulant variables without bath degrees of freedom are derived. We observed suppression of the tunneling that depends on the sign of a friction constant for an Ohmic approximation and on the magnitude of a bath frequency for a single bath mode approximation. A possible mechanism of the suppression is explored by analyzing an effective quantal potential of the tunneling path.
We develop a quantal cumulant dynamics method for the quantum tunneling in dissipative environment. Reduced equations of motion of classical and quantal cumulant variables without bath degrees of freedom are derived. We observed suppression of the tunneling that depends on the sign of a friction constant for an Ohmic approximation and on the magnitude of a bath frequency for a single bath mode approximation. A possible mechanism of the suppression is explored by analyzing an effective quantal potential of the tunneling path.
We study the real time dynamics of a quantum system with a potential barrier coupled to a heat-bath environment. The time evolution of the density matrix starting from a general initial state is evaluated explicitly in the semiclassical approximation. As the temperature is decreased below a critical temperature Tc{\mathit{T}}_{\mathit{c}}Tc​, large quantum fluctuations render the harmonic approximation near the barrier top insufficient and a caustic arises. As a consequence, anharmonicities of the potential become essential, even in the close vicinity of the barrier top, and the semiclassical density matrix has to be evaluated beyond the Gaussian approximation. The range of validity with respect to temperature and time of the semiclassical analytical results is discussed in detail. We illustrate the outcome of the theory with an explicit example.
We study quantum tunneling in a biased double-well potential in the presence of Ohmic dissipation with a friction coefficient $\ensuremath{\alpha}>1$. The tunneling rate out of the metastable well is calculated in real time as a function of the temperature TTT and bias energy $\ensuremath{\epsilon}$. The T=0T=0T=0 result agrees with a droplet-model calculation in imaginary time. At low temperatures we find an enhancement to the T=0T=0T=0 rate varying as ${(\frac{T}{\ensuremath{\epsilon}})}^{2}$.