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International Journal of Quantum Chemistry

Quantum trajectories for resonant scattering

Kyungsun Na, Róbert E. Wyatt

Published Jan 1, 2000• 13 citations
Publisher

Abstract

Time-dependent wave packet resonant scattering for the double square barrier has been studied in terms of Bohm quantum trajectories. The high transmission probability for the wave packet with a resonant energy can be explained by the behavior of the quantum trajectories under the influence of the relatively slow formation of a node within the first barrier. This node splits the trajectories into reflected and transmitted components. During this stage, many particle trajectories pass through the double-barrier region and contribute to the transmitted part of the wave packet. Due to the transient nature of the nodes, trajectories in the reflected wave packet bunch together between the nodes for a finite period of time so that temporary structure (localization of particles and accompanying increase in the probability density) develops on small length scales. These calculations also show that the particles gain high momentum near the nodal points, and they reach a uniform momentum distribution after transmitting the barrier region. We have found that the presence of a node between the two barriers influences the different lifetimes of the quasi-bound states. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 81: 206–213, 2001

DOI
10.1002/1097-461x(2001)81:3<206::aid-qua3>3.0.co;2-d

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Time-dependent wave packet resonant scattering for the double square barrier has been studied in terms of Bohm quantum trajectories. The high transmission probability for the wave packet with a resonant energy can be explained by the behavior of the quantum trajectories under the influence of the relatively slow formation of a node within the first barrier. This node splits the trajectories into reflected and transmitted components. During this stage, many particle trajectories pass through the double-barrier region and contribute to the transmitted part of the wave packet. Due to the transient nature of the nodes, trajectories in the reflected wave packet bunch together between the nodes for a finite period of time so that temporary structure (localization of particles and accompanying increase in the probability density) develops on small length scales. These calculations also show that the particles gain high momentum near the nodal points, and they reach a uniform momentum distribution after transmitting the barrier region. We have found that the presence of a node between the two barriers influences the different lifetimes of the quasi-bound states. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 81: 206–213, 2001
In two previous studies, the time-dependent scattering of a wave packet from a Gaussian barrier was investigated computationally in the complex z-plane. One of these involved the 'direct' propagation of the wave packet in the complex space, and the other used numerical analytic continuation techniques to generate the dynamics in the complex plane from the wave function computed on the real-axis. In the current study, the dynamics of exact quantum trajectories are analyzed for the same barrier scattering problem. Thousands of quantum trajectories were launched from positions near the center of the initial wave packet. These trajectories were computed by integrating equations-of-motion involving the quantum momentum function, which was obtained from the time-dependent wave function and its derivative. In order to analyze the dynamics, many trajectories were plotted on space-time diagrams. Particular emphasis was placed upon trajectories undergoing reflection in the barrier region. Some groups of strongly correlated trajectories form long-lived highly organized patterns, including helical wrappings around a series of stagnation filaments. These curves alternate with quasi-nodes where the amplitude of the wave function reaches low values. In addition, other trajectories for short times follow hyperbolic paths as they propagate near vorticity tubes surrounding these quasi-nodes.
The resonant tunneling of a wave packet is studied, for a one-dimensional double barrier, by solving the time-dependent Schrödinger equation. The transmission is determined as a function of the spatial width of the incident wave packet. It is shown that if the double barrier acts as an energy filter, then the spatial width of the transmitted wave packet is increased, due to the trapping of the particle between the two barriers for a time, ℏ/Γ, where Γ is the width of the resonance. The reflected wave packet consists of two components: one corresponding to reflection from the first barrier and the other due to the particle being trapped between the barriers for a time ℏ/Γ.
In order to better understand the trapping and response time of resonant electron wave packets in a resonant tunneling structure, we examined the time-dependent transport of a spherically symmetric Gaussian wave packet through a model double-barrier potential. Within the effective mass picture, the wave packet is projected onto the complete eigenstates of the model potential. The wave packet is initially localized to the left of the barriers and allowed to propagate through the structure. At wave packet energies corresponding to the resonant energies, the probability transmitted to the right of the barriers exhibits a steplike behavior as a function of time. A computation is made of the quantum mechanical delay time, to~tclass, where to is the packet transit time and tclass is the transit time for a classical particle. An increase in this delay time is observed when the packet energy corresponds to the energy of the resonant levels, and a comparison is made to the decay time of a particle in the first resonant state of the well. The delay time increases with increasing barrier area and decreasing packet energy width.
The time-dependent scattering of a wave packet from a Gaussian barrier is investigated computationally in the complex z-plane. The initial wave packet and the potential energy are obtained through analytic continuation from functions specified on the real-axis. The wave packet is then propagated on the two-dimensional grid. For a low initial wave packet energy, the time evolution is followed by plotting the following functions: |ψ(z,t)|, real(ψ(z,t)), and the quantum momentum function (QMF), p(z,t). In the reflected packet, an important role is played by ripples (quasi-nodes) forming above the real axis. As these quasi-nodes move down across the real axis, they are 'detected' as 'interference oscillations' in the density. In contrast, the component of the packet below the real axis makes a significant contribution to the transmitted packet. Vector maps of the QMF show hyperbolic flow around quasi-nodes and counterclockwise circular flow around transient stagnation points, where the QMF vanishes. However, when the Pólya vector field (defined by P(z,t) = p*(z,t)) is plotted, circular counterclockwise flow is obtained near the quasi-nodes. The real and imaginary parts of the quantum action function S(z,t) are plotted and the vorticity, defined by the curl of the Pólya field, is used to pinpoint regions of nonanalyticity in the QMF.
The quantum trajectory method (QTM) for time-dependent wave packet dynamics involves integration of the de Broglie–Bohm hydrodynamic equations for the evolving probability fluid [C. Lopreore and R. E. Wyatt, Phys. Rev. Lett. 82, 5190 (1999)]. The equations of motion for discretized elements of the probability fluid (particles) are integrated in the Lagrangian, moving with the fluid, picture. These fluid elements move under the influence of both the usual potential energy function and the quantum potential, which involves the curvature of the quantum amplitude. The quantum potential and the quantum force are evaluated using a moving weighted least squares algorithm. As a demonstration of applicability, the QTM is applied to a model collinear reaction with an activation barrier. The reaction probabilities are in good agreement with exact quantum results, even for a relatively small number of particles in the ensemble. The QTM accurately describes tunneling using only real valued trajectories. In addition to the reaction probability, plots are presented to show the probability density and the flux distributions at several time steps during the reaction.