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The Journal of Chemical Physics

Quantum dynamics for dissipative systems: A numerical study of the Wigner–Fokker–Planck equation

Shesheng Zhang, Eli Pollak

Published Feb 25, 2003• 35 citations
Publisher

Abstract

A study is provided of dynamics and dissipative tunneling in a symmetric quartic double well potential. The numerical solution for the position autocorrelation function obtained through the Wigner–Fokker–Planck equation is compared with numerically exact results of Stockburger and Mak [J. Chem. Phys. 110, 4983 (1999)]. We find that the Wigner–Fokker–Planck dynamics agree well with the numerically exact computations, they account for both quantum coherences as well as quantum tunneling phenomena. This, in contrast to the mixed quantum classical approximation, which does not perform as well.

DOI
10.1063/1.1543139

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A study is provided of dynamics and dissipative tunneling in a symmetric quartic double well potential. The numerical solution for the position autocorrelation function obtained through the Wigner–Fokker–Planck equation is compared with numerically exact results of Stockburger and Mak [J. Chem. Phys. 110, 4983 (1999)]. We find that the Wigner–Fokker–Planck dynamics agree well with the numerically exact computations, they account for both quantum coherences as well as quantum tunneling phenomena. This, in contrast to the mixed quantum classical approximation, which does not perform as well.
A nonlinear Schrodinger equation describing how a quantum particle interacts with its surrounding reservoir is derived from the Wigner–Fokker–Planck equation (WFPE) via stochastic (Nelsonian) mechanical techniques. This model can be reduced just to a logarithmic Schrodinger equation through a suitable gauge transformation that allows one to explore its steady state dynamics and makes its mathematical and numerical analysis more tractable. The transient behavior of the standard deviation from the mean position associated with its solutions is also studied numerically and compared with that stemming from the WFPE.
The study of quantum stochastic processes presents severe difficulties, both on the theory level as well as on technical grounds. The numerically exact solution remains prohibitive even today. In this paper we review and present new results for three different methods used for the modelling of quantum stochastic processes. These include a mixed quantum classical approach, semiclassical initial value representations of the quantum propagator and the reduced density matrix approach as typified by the quantum Wigner-Fokker-Planck equation. A new semiclassical initial value representation that does away with cumbersome prefactors which depend on the monodromy matrix elements but is exact for a harmonic oscillator is presented and its properties analysed. A recently proposed systematic method for improving semiclassical initial value representations is reviewed. The generalization of the Wigner-Fokker-Planck equation to stochastic processes with memory is obtained by using a novel integral equation representation.
We employ a recently developed formalism for describing open quantum systems, to device efficient ab initio numerical techniques for the time propagation of the Wigner function. The propagator's complexity is O(Nlog⁡N)O(N\log N)O(NlogN), where N is the length of the array containing the Wigner function. We illustrate the developed method by propagating single particle systems undergoing decoherence and draw a faithful comparison with the classical evolution governed by both the Fokker-Planck and the Koopman-von Neumann equations. These simulations allow us to witness the emergence of the classical world by observing how the Wigner function converges to the solution of the Fokker-Planck equation with sufficient classical diffusion. As a second example we simulate for first time a numerically challenging quantum system made of two coupled particles and observe the loss of decoherence on one of the particles as a result of continuous measurements performed on the other one, therefore obtaining quantitative predictions for the loss of coherence of both particles as a function of time.
The analysis of dissipative transport equations within the framework of open quantum systems with Fokker-Planck-type scattering is carried out from the perspective of a Wigner function approach. In particular, the well-posedness of the self-consistent whole-space problem in 3D is analyzed: existence of solutions, uniqueness and asymptotic behavior in time, where we adopt the viewpoint of mild solutions in this paper. Also, the admissibility of a density matrix formulation in Lindblad form with Fokker-Planck dissipation mechanisms is discussed. We remark that our solution concept allows to carry out the analysis directly on the level of the kinetic equation instead of on the level of the density operator. AMS 1991 Subject classification: 35Q40, 35S10, 81Q99, 81V99 Key words: Open quantum system, Wigner equation, large-time behavior, self-similarity. 1. Introduction This paper is concerned with the analysis of a class of dissipative quantum models that arise when considering the motio...
The quantum Fokker-Planck equation for a Gaussian-Markovian bath is deduced by applying a method proposed by Tanimura and Kubo [J. Phys. Soc. Jpn. 58, 101 (1989)]. The results are expressed in the form of simultaneous differential equations in terms of density operators and can treat strong system-bath interactions where the correlated effects of the noise play an important role. The classical Fokker-Planck equation for a Gaussian-Markovian noise is obtained by performing the Wigner transformation, and its equilibrium state is shown to be the Maxwell-Boltzmann distribution. The method is convenient for numerical studies. Calculations for quantum-system harmonic oscillators and the double-well potential problems are demonstrated for cases of Gaussian-white noise and Gaussian-Markovian noise.
Recent progress in our understanding of quantum effects on the Brownian motion in an external potential is reviewed. This problem is ubiquitous in physics and chemistry, particularly in the context of decay of metastable states, for example, the reversal of the magnetization of a single domain ferromagnetic particle, kinetics of a superconducting tunnelling junction, etc. Emphasis is laid on the establishment of master equations describing the diffusion process in phase space analogous to the classical Fokker-Planck equation. In particular, it is shown how Wigner's [E. P. Wigner, Phys. Rev., 1932, 40, 749] method of obtaining quantum corrections to the classical equilibrium Maxwell-Boltzmann distribution may be extended to the dissipative non-equilibrium dynamics governing the quantum Brownian motion in an external potential V(x), yielding a master equation for the Wigner distribution function W(x,p,t) in phase space (x,p). The explicit form of the master equation so obtained contains quantum correction terms up to o(h(4)) and in the classical limit, h --> 0, reduces to the classical Klein-Kramers equation. For a quantum oscillator, the method yields an evolution equation coinciding in all respects with that of Agarwal [G. S. Agarwal, Phys. Rev. A, 1971, 4, 739]. In the high dissipation limit, the master equation reduces to a semi-classical Smoluchowski equation describing non-inertial quantum diffusion in configuration space. The Wigner function formulation of quantum Brownian motion is further illustrated by finding quantum corrections to the Kramers escape rate, which, in appropriate limits, reduce to those yielded via quantum generalizations of reaction rate theory.