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The Journal of Physical Chemistry A

Statistical Mechanics of Mean Field Ehrenfest Quantum/Classical Molecular Dynamics: The Damped Harmonic Oscillator

Günter Käb

Published Aug 28, 2004• 20 citations
Publisher

Abstract

In this contribution, we discuss the statistical mechanical implications of the mean field Ehrenfest method of quantum/classical dynamics for a quantum harmonic oscillator in a classical heat bath using the Brownian motion Hamiltonian as a model. A mean field quantum/classical master equation is derived and compared to the corresponding Redfield master equation, and the deficiencies of the quantum/classical approach pointed out by analyzing the nature of energy/population relaxation and decoherence.

DOI
10.1021/jp048891a

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In this contribution, we discuss the statistical mechanical implications of the mean field Ehrenfest method of quantum/classical dynamics for a quantum harmonic oscillator in a classical heat bath using the Brownian motion Hamiltonian as a model. A mean field quantum/classical master equation is derived and compared to the corresponding Redfield master equation, and the deficiencies of the quantum/classical approach pointed out by analyzing the nature of energy/population relaxation and decoherence.
The quantum fluctuation-dissipation theorem is a central ingredient in the construction of quantum dynamics of Brownian motion which necessarily is non-Markovian. Yet, often Markovian approximations to quantum dynamics are studied in the literature. In this work, we investigate the limitations of the Markovian approximation within two paradigmatic models describing a single damped harmonic oscillator. These models are governed by distinct quantum Langevin equations, although both are constructed to satisfy the same set of phenomenological criteria: the canonical commutation relations between position and momentum, the Kubo response relation, the virial theorem, and the equilibrium quantum variance. The limitations of the Markovian approximation are underscored by the classical limit, violations of the Ehrenfest theorem, the breakdown of complete and simple positivity in the reconstructed master equations, and anomalies in thermalisation behaviour. Further phenomenological differences between the two models are illustrated through their quantum relaxation dynamics and phase diagrams, derived from their reinterpretation as mean-field approximations of a many-body interacting magnet. Our analysis explicitly reveals intrinsic inconsistencies introduced by the Markovian approximation, emphasising the need for non-Markovian frameworks for a consistent description of open quantum dynamics.
We generalize the classical theory of Brownian motion so as to reckon with non-Markovian effects on both Klein-Kramers and Smoluchowski equations. For a free particle and a harmonic oscillator, it is shown that such non-Markovian effects account for the differentiability of the Brownian trajectories as well as the breakdown of the energy equipartition of statistical mechanics at short times in some physical situations. This non-Markovian approach is also extended to look at anomalous diffusion. Next, we bring in the dynamical-quantization method for investigating open quantum systems, which does consist in quantizing the classical Brownian motion starting directly from our non-Markovian Klein-Kramers and Smoluchowski equations, without alluding to any model Hamiltonian. Accordingly, quantizing our non-Markovian Klein-Kramers in phase space gives rise to a non-Markovian quantum master equation in configuration space, whereas quantizing our non-Markovian Smoluchowski equation in configuration space leads to a non-Markovian quantum Smoluchowski equation in phase space. In addition, it is worth noticing that non-Markovian quantum Brownian motion takes place in presence of a generic environment (e.g. a non-thermal quantum fluid). As far as the special case of a heat bath comprising of quantum harmonic oscillators is concerned, a non-Markovian Caldeira-Leggett master equation and a thermal quantum Smoluchowski equation are derived and extended to bosonic and fermionic heat baths valid for all temperatures.
Abstract The quantum fluctuation-dissipation theorem is a central ingredient in the construction of quantum dynamics of Brownian motion which necessarily is non -Markovian. Yet, often Markovian approximations to quantum dynamics are studied in the literature. In this work, we investigate the limitations of the Markovian approximation within two paradigmatic models describing a single damped harmonic oscillator. These models are governed by distinct quantum Langevin equations, although both are constructed to satisfy the same set of phenomenological criteria: the canonical commutation relations between position and momentum, the Kubo response relation, the virial theorem, and the equilibrium quantum variance. The limitations of the Markovian approximation are underscored by the classical limit, violations of the Ehrenfest theorem, the breakdown of complete and simple positivity in the reconstructed master equations, and anomalies in thermalisation behaviour. Further phenomenological differences between the two models are illustrated through their quantum relaxation dynamics and phase diagrams, derived from their reinterpretation as mean-field approximations of a many-body interacting magnet. Our analysis explicitly reveals intrinsic inconsistencies introduced by the Markovian approximation, emphasising the need for non -Markovian frameworks for a consistent description of open quantum dynamics.
Time evolution of a harmonic oscillator linearly coupled to a heat bath is compared for three classes of initial states for the bath modes-grand canonical ensemble, number states, and coherent states. It is shown that for a wide class of number states the behavior of the oscillator is similar to the case of the equilibrium bath. If the bath modes are initially in coherent states, then the variances of the oscillator coordinate and momentum, as well as its entanglement to the bath, asymptotically approach the same values as for the oscillator at zero temperature and the average coordinate and momentum show a Brownian-like behavior. We derive an exact master equation for the characteristic function of the oscillator valid for arbitrary factorized initial conditions. In the case of the equilibrium bath this equation reduces to an equation of the Hu-Paz-Zhang type, while for the coherent states bath it leads to an exact stochastic master equation with a multiplicative noise.
We consider the global thermal state of classical and quantum harmonic oscillators that interact with a reservoir. Ohmic damping of the oscillator can be exactly treated with a 1D scalar field reservoir, whereas general non-Ohmic damping is conveniently treated with a continuum reservoir of harmonic oscillators. Using the diagonalized Hamiltonian of the total system, we calculate a number of thermodynamic quantities for the damped oscillator: the mean force internal energy, mean force free energy, and another internal energy based on the free-oscillator Hamiltonian. The classical mean force energy is equal to that of a free oscillator, for both Ohmic and non-Ohmic damping no matter how strong the coupling to the reservoir. In contrast, the quantum mean force energy depends on the details of the damping and diverges for strictly Ohmic damping. These results give additional insight into the steady-state thermodynamics of open systems with arbitrarily strong coupling to a reservoir, complementing results for energies derived within dynamical approaches (e.g. master equations) in the weak-coupling regime.