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arXiv:1807.07990 · Physical Review A

Intermediate scattering function and quantum recoil in non-Markovian quantum diffusion

Peter S. M. Townsend, Alex W. Chin

Published Aug 3, 2018• 2 citations
arXivHTMLPDF

Abstract

Exact expressions are derived for the intermediate scattering function (ISF) of a quantum particle diffusing in a harmonic potential and linearly coupled to a harmonic bath. The results are valid for arbitrary strength and spectral density of the coupling. The general, exact non-Markovian result is expressed in terms of the classical velocity autocorrelation function, which represents an accumulated phase during a scattering event. The imaginary part of the exponent of the ISF is proportional to the accumulated phase, which is an antisymmetric function of the correlation time $t$. The expressions extend previous results given in the quantum Langevin framework where the classical response of the bath was taken as Markovian. For a special case of non-Markovian friction, where the friction kernel decays exponentially in time rather than instantaneously, we provide exact results relating to unconfined quantum diffusion, and identify general features that allow insight to be exported to more complex examples. The accumulated phase as a function of the $t$ has a universal gradient at the origin, depending only on the mass of the diffusing system particle. At large $t$ the accumulated phase reaches a constant limit that depends only on the classical diffusion coefficient and is therefore independent of the detailed memory properties of the friction kernel. Non-Markovian properties of the friction kernel are encoded in the details of how the accumulated phase switches from its $t\ensuremath{\rightarrow}\ensuremath{-}\ensuremath{\infty}$ to its $t\ensuremath{\rightarrow}+\ensuremath{\infty}$ limit, subject to the constraint of the universal gradient. When memory effects are significant, the transition from one limit to the other becomes nonmonotonic, owing to oscillations in the classical velocity autocorrelation. The result is interpreted in terms of a solvent caging effect, in which slowly fluctuating bath modes create transient wells for the system particle.

DOI
10.1103/physreva.98.022106

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Exact expressions are derived for the intermediate scattering function (ISF) of a quantum particle diffusing in a harmonic potential and linearly coupled to a harmonic bath. The results are valid for arbitrary strength and spectral density of the coupling. The general, exact non-Markovian result is expressed in terms of the classical velocity autocorrelation function, which represents an accumulated phase during a scattering event. The imaginary part of the exponent of the ISF is proportional to the accumulated phase, which is an antisymmetric function of the correlation time ttt. The expressions extend previous results given in the quantum Langevin framework where the classical response of the bath was taken as Markovian. For a special case of non-Markovian friction, where the friction kernel decays exponentially in time rather than instantaneously, we provide exact results relating to unconfined quantum diffusion, and identify general features that allow insight to be exported to more complex examples. The accumulated phase as a function of the ttt has a universal gradient at the origin, depending only on the mass of the diffusing system particle. At large ttt the accumulated phase reaches a constant limit that depends only on the classical diffusion coefficient and is therefore independent of the detailed memory properties of the friction kernel. Non-Markovian properties of the friction kernel are encoded in the details of how the accumulated phase switches from its t\ensuremath→\ensuremath−\ensuremath∞t\ensuremath{\rightarrow}\ensuremath{-}\ensuremath{\infty}t\ensuremath→\ensuremath−\ensuremath∞ to its t\ensuremath→+\ensuremath∞t\ensuremath{\rightarrow}+\ensuremath{\infty}t\ensuremath→+\ensuremath∞ limit, subject to the constraint of the universal gradient. When memory effects are significant, the transition from one limit to the other becomes nonmonotonic, owing to oscillations in the classical velocity autocorrelation. The result is interpreted in terms of a solvent caging effect, in which slowly fluctuating bath modes create transient wells for the system particle.
Quantum diffusion equations featuring explicitly time-dependent transport coefficients are derived from generalized non-Markovian Langevin equations. Generalized fluctuation-dissipation relations and analytic expressions for calculating the friction and diffusion coefficients in nuclear processes are obtained. The asymptotic behavior of the transport coefficients and correlation functions for a damped harmonic oscillator that is linearly coupled in momentum to a heat bath is studied. The coupling to a heat bath in momentum is responsible for the appearance of the diffusion coefficient in coordinate. The problem of regression of correlations in quantum dissipative systems is analyzed.
The reduced dynamics of a quantum system interacting with a linear heat bath finds an exact representation in terms of a stochastic Schrödinger equation. All memory effects of the reservoir are transformed into noise correlations and mean-field friction. The classical limit of the resulting stochastic dynamics is shown to be a generalized Langevin equation, and conventional quantum state diffusion is recovered in the Born-Markov approximation. The non-Markovian exact dynamics, valid at arbitrary temperature and damping strength, is exemplified by an application to the dissipative two-state system.
Surface diffusion of small adsorbates is analyzed in terms of the so-called intermediate scattering function and dynamic structure factor, observables in experiments using the well-known quasielastic Helium atom scattering and Helium spin echo techniques. The linear theory applied is an extension of the neutron scattering due to van Hove and considers the time evolution of the position of the adsorbates in the surface. This approach allows us to use a stochastic trajectory description following the classical, quantum and Bohmian frameworks. Three different regimes of motion are clearly identified in the diffusion process: ballistic, Brownian and intermediate which are well characterized, for the first two regimes, through the mean square displacements and Einstein relation for the diffusion constant. The Langevin formalism is used by considering Ohmic friction, moderate surface temperatures and small coverages. In the Bohmian framework, analyzed here, the starting point is the so-called Schrödinger-Langevin equation which is a nonlinear, logarithmic differential equation. By assuming a Gaussian function for the probability density, the corresponding quantum stochastic trajectories are given by a dressing scheme consisting of a classical stochastic trajectory followed by the center of the Gaussian wave packet, and issued from solving the Langevin equation (particle property), plus the time evolution of its width governed by the damped Pinney differential equation (wave property). The Bohmian velocity autocorrelation function is the same as the classical one when the initial spread rate is assumed to be zero. If not, in the diffusion regime, the Brownian-Bohmian motion shows a weak anomalous diffusion.
The system of nonlinear Langevin equations was obtained by using Hamiltonian's operator of two coupling quantum oscillators which are interacting with heat bath. By using the analytical solution of these equations, the analytical expressions for transport coefficients was found. Generalized Langevin equations and fluctuation-dissipation relations are derived for the case of a nonlinear non-Markovian noise. The explicit expressions for the time-dependent friction and diffusion coefficients are presented for the case of linear couplings in the coordinate between the collective two coupled harmonic oscillators and heat bath.
Building upon the work of Hu, Paz, and Zhang [1,2] on open quantum systems we consider the quantum Brownian motion (QBM) model with one oscillator (position variable xxx) as the system, {\it nonlinearly} coupled to an environment of NNN harmonic oscillators (with mass mnm_nmn​, natural frequency ωnω_nωn​, position qnq_nqn​ and momentum pnp_npn​ variables) in the form ∑n(vn1(x)qnk+vn2(x)pnl)\sum_{n}\left(v_{n1}(x)q_{n}^{k}+v_{n2}(x)p_{n}^{l}\right)∑n​(vn1​(x)qnk​+vn2​(x)pnl​) where k,lk, lk,l are integers (the present work only considers the k=l=2k=l=2k=l=2 cases). The vertex functions $v_{n1}, v_{n2} $ are of the form vn1=λCn1f(x),vn2(x)=−λ Cn2mn−2ωn−2f(x)v_{n1}=λC_{n1} f(x), v_{n2}(x)=-λ\,C_{n2}m_{n}^{-2}ω_{n}^{-2}f(x)vn1​=λCn1​f(x),vn2​(x)=−λCn2​mn−2​ωn−2​f(x) where Cn1,2C_{n1,2}Cn1,2​ are the coupling constants with the nnnth oscillator, f(x)f(x)f(x) is any arbitrary function of xxx, and λλλ is a dimensionless constant. Employing the closed-time-path formalism the influence action SIFS_{IF}SIF​ is calculated using a perturbative expansion in λλλ. It is possible to identify the terms in SIFS_{IF}SIF​ quadratic or higher in Δ(s)≡f(x+(s))−f(x−(s))Δ(s)\equiv f(x_{+}(s))-f(x_{-}(s))Δ(s)≡f(x+​(s))−f(x−​(s)) to constitute the noise kernel, while terms linear in ΔΔΔ to that of the dissipation kernel. The non-Gaussian noise kernel gives rise to non-zero three-point correlation function of the corresponding stochastic force. The pathway presented here should be useful for the exploration of \textit{non-Gaussian properties of systems nonlinearly coupled with their environments}; examples in early universe cosmology and in quantum optomechanics (QOM) are mentioned. A modified fluctuation-dissipation relation (FDR) is also established, which ensures the consistency of the model and the accuracy of results even at higher perturbative orders. Another result of significance is the derivation of a nonlinear Langevin equation which is expected to be useful for many open quantum system applications.
The heat-bath frequency distribution, necessary to maintain the canonical commutation relations for all time for a quantum mechanical oscillator with non-Markovian features like memory-dependent damping, is shown to satisfy certain constraint relations. An algorithm is given to explicitly find the heat-bath frequency distribution in terms of a series expansion for all processes where the timescale for the non-Markovian memory kernel is much smaller than the inverse of the strength of damping term. In the non-Markovian case, the heat-bath distribution function exhibits dependence on the system characteristics. The KS periodicity conditions on the system Green functions as the system approaches equilibrium are established for the present case.