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Journal of Physics Condensed Matter

Non-equilibrium dynamics of a classical tip interacting with a quantum surface

Lev N Kantorovich

Published Jul 17, 2002• 7 citations
Publisher

Abstract

We apply the non-equilibrium statistical operator method within the mixed quantum–classical representation to the non-contact atomic force microscopy system in which a macroscopic tip is made to oscillate above a sample surface. In our treatment the tip is treated classically, whereas a microscopic system comprising atoms in the surface and in the nano-tip is considered quantum mechanically. Using a very general non-Markovian approach, we obtain both the Fokker–Planck equation for the tip and, independently, its equation of motion with friction terms and memory effects completely accounted for. In the classical limit (high temperatures) our equations turn exactly into the classical counterparts derived previously.

DOI
10.1088/0953-8984/14/30/303

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We apply the non-equilibrium statistical operator method within the mixed quantum–classical representation to the non-contact atomic force microscopy system in which a macroscopic tip is made to oscillate above a sample surface. In our treatment the tip is treated classically, whereas a microscopic system comprising atoms in the surface and in the nano-tip is considered quantum mechanically. Using a very general non-Markovian approach, we obtain both the Fokker–Planck equation for the tip and, independently, its equation of motion with friction terms and memory effects completely accounted for. In the classical limit (high temperatures) our equations turn exactly into the classical counterparts derived previously.
Using the nonequilibrium statistical operator method, we suggest a new general method of treating dynamics of a combined system consisting of interacting classical and quantum parts. The method is illustrated on the tip dynamics in the noncontact atomic force microscopy (NC-AFM) where a macroscopic tip interacts with a quantum microscopic system (the surface and the nanotip). The derived general equation of motion for the tip and the Fokker-Planck equation, applicable even at low temperatures, contain memory effects and a friction term which should (at least partially) be responsible for the observed energy dissipation in NC-AFM experiments.
We have presented a simple approach to quantum theory of Brownian motion and barrier crossing dynamics. Based on an initial coherent state representation of bath oscillators and an equilibrium canonical distribution of quantum-mechanical mean values of their co-ordinates and momenta we have derived a c number generalized quantum Langevin equation. The approach allows us to implement the method of classical non-Markovian Brownian motion to realize an exact generalized non-Markovian quantum Kramers' equation. The equation is valid for arbitrary temperature and friction. We have solved this equation in the spatial diffusion-limited regime to derive quantum Kramers' rate of barrier crossing and analyze its variation as a function of the temperature and friction. While almost all the earlier theories rest on quasiprobability distribution functions (e.g., Wigner function) and path integral methods, the present work is based on true probability distribution functions and is independent of path integral techniques. The theory is a natural extension of the classical theory to quantum domain and provides a unified description of thermally activated processes and tunneling.
Nonlinear friction forces are a problem in classical Brownian motion for a long time [1]. They are described either by Langevin or by Fokker-Planck equations [2-4]. However, the rigorous generalized Langevin equation is linear, which points out that nonlinear friction forces possess a macroscopic hydrodynamic origin [1]. For this reason, they are not present in the modern quantum theory of open systems [5]. The scope of the present paper is to investigate the nonlinear friction effect on quantum mechanics. The analysis is based on a dissipative Madelung quantum hydrodynamics. Thus, the nonlinear friction is a result of nonlinear non-equilibrium thermodynamics in contrast to the traditional mechanical nonlinear friction forces. A quantum particle in vacuum is described by the Schrodinger equation
Traditionally, quantum Brownian motion is described by Fokker-Planck or diffusion equations in terms of quasiprobability distribution functions, e.g., Wigner functions. These often become singular or negative in the full quantum regime. In this paper a simple approach to non-Markovian theory of quantum Brownian motion using true probability distribution functions is presented. Based on an initial coherent state representation of the bath oscillators and an equilibrium canonical distribution of the quantum mechanical mean values of their coordinates and momenta, we derive a generalized quantum Langevin equation in c numbers and show that the latter is amenable to a theoretical analysis in terms of the classical theory of non-Markovian dynamics. The corresponding Fokker-Planck, diffusion, and Smoluchowski equations are the exact quantum analogs of their classical counterparts. The present work is independent of path integral techniques. The theory as developed here is a natural extension of its classical version and is valid for arbitrary temperature and friction (the Smoluchowski equation being considered in the overdamped limit).
In this work we analyze the relation between the stochastic representation of nonrelativistic quantum mechanics and the Newtonian stochastic mechanics. In order to understand how the nodes of a wave function are accounted for in stochastic quantum mechanics, we solve the Fokker-Planck equation associated with the quantum-mechanical density ${\ensuremath{\rho}}_{0}$=x2{x}^{2}x2 and current j0{j}_{0}j0​=0, and find that the stochastically perturbed particle does not cross the nodal surface x=0 of the density ${\ensuremath{\rho}}_{0}$. Further we consider the classical motion of a particle subject to a stochastic perturbation, in the absence of conventional external forces and friction, and moreover we consider the classical stochastic motion of a harmonically bound particle in the presence of a friction force proportional and opposite to the velocity of the particle, to show that although the quantum-mechanical equations for the probability density and current can be put in a form resembling Newton's second law, the actual significance of those equations is not related to Newtonian stochastic mechanics. From the fact that, in the stochastic representation of quantum mechanics, the particles have continuous trajectories, we infer that the interactions would possess, in this theory, a global character. We finally show that the property of reversibility in stochastic quantum mechanics depends on the existence of suitably chosen compensating drifts in the mean forward velocity or acceleration of the particle under consideration.
A fully classical limit of the recently published quantum-classical approximation [A. A. Neufeld, J. Chem. Phys. 119, 2488 (2003)] is obtained and analyzed. The resulting kinetic equations are capable of describing the evolution of an open system on the entire time axis, including the short-time non-Markovian stage, and are valid beyond linear response regime. We have shown, that proceeding to the classical mechanics limit we restrict the class of allowed correlations between an open system and a canonical bath, so that the initial conditions and the relaxation operator has to be appropriately modified (projected). Disregard of the projection may lead to unphysical behavior, since mechanism of the decay of some correlations is essentially of quantum-mechanical nature, and is not correctly described by classical mechanics. The projection (quantum correction to the kinetics) is particularly important for the non-Markovian regime of relaxation towards canonical equilibrium. The conformity of the developed method to the conventional approaches is demonstrated using a model of Brownian motion (heavy particle in the bath of light ones), for which the obtained non-Markovian equations are reduced to the standard Fokker-Planck equation in phase space.