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The Journal of Physical Chemistry A

Bohmian Total Potential View to Quantum Effects III. Tunnelling in Phase Space

María F. González, Josep María Bofill, Xavier Giménez

Published Oct 20, 2009• 1 citation
Publisher

Abstract

The tunnel effect in one-dimensional collision problems is analyzed in terms of numerical wavepacket time propagations, in position, momentum, and phase space representations of the problem. Bohm's total potential is used to provide a classical-like description of tunnelling quantum dynamics, under a time- and density-dependent potential. Wigner, Husimi, as well as Bohm phase space distributions are used in the present study, with their relative performances for the present problem having been analyzed.

DOI
10.1021/jp905132t

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The tunnel effect in one-dimensional collision problems is analyzed in terms of numerical wavepacket time propagations, in position, momentum, and phase space representations of the problem. Bohm's total potential is used to provide a classical-like description of tunnelling quantum dynamics, under a time- and density-dependent potential. Wigner, Husimi, as well as Bohm phase space distributions are used in the present study, with their relative performances for the present problem having been analyzed.
The coherent-state wave packet dynamics of several model systems is analyzed in terms of Bohm's total potential. The quantum dynamics has been obtained by solving the time-dependent Schrodinger equation, and a method for obtaining the total potential from it, involving just matrix algebra, has been proposed. Contrary to what one may expect, it is shown that the time- and state-dependent features of the total potential admit a rationale, classical-like description of quantum effects, leading to a unified picture of them, which is not critically dependent, as for the key features, on the classical potential. An outstanding feature is found to be the relation of the state system's density amplitude and sharpness (in its dependence with position) with quantum effects. Sharp density profiles and low densities cause the total potential to strongly depart from the classical value, in both time regimes and position ranges, which provide a clearer, more deterministic view to quantum dynamics. Free motion as well as scattering processes by square and Eckart barriers have been analyzed by means of careful inspection of several time dependent snapshots. The result is an insightful picture of processes involving tunneling and antitunneling, including their dynamical variants, as well as resonances and quantization.
Time dependence for barrier penetration is considered in the phase space. An asymptotic phase-space propagator for nonrelativistic scattering on a one-dimensional barrier is constructed. The propagator has a form universal for various initial state preparations and local potential barriers. It is manifestly causal and includes time-lag effects and quantum spreading. Specific features of quantum dynamics which disappear in the standard semiclassical approximation are revealed. The propagator may be applied to calculation of the final momentum and coordinate distributions, for particles transmitted through or reflected from the potential barrier, as well as for elucidating the tunneling time problem. \textcopyright{} 1996 The American Physical Society.
According to Standard Quantum Mechanics (SQM), known as the Copenhagen Interpretation, the complete description of a system of particles is provided by its wave function. However, in the de Broglie-Bohm theory of Bohmian Quantum Mechanics (BQM), the additional element which is introduced apart from the wave function is the particle position, conceived in the classical sense as pursuing a definite continuous track in space-time. In BQM formulation, depending on the configuration of the potential barrier and the energy of the packet, the particle trajectories have been shown to take distinct paths. We will consider several barrier heights and show that in a Bohmian interpretation of the problem, there is no such thing as Quantum Tunnelling.
It is shown that the quantum force in the Bohmian formulation of quantum mechanics can be related to the stability properties of the given trajectory. In turn, the evolution of the stability properties is governed by higher order derivatives of the quantum potential, leading to an infinite hierarchy of coupled differential equations whose solution specifies completely all aspects of the dynamics. Neglecting derivatives of the quantum potential beyond a certain order allows truncation of the hierarchy, leading to approximate Bohmian trajectories. Use of the method in conjunction with Bohmian initial value formulations [ J. Chem. Phys. 2003, 119, 60] gives rise to simple position-space representations of observables or time correlation functions. These are analogous to approximate quasiclassical expressions based on the Wigner or Husimi phase space density but involve lower dimensional integrals with smoother integrands and avoid the costly evaluation of phase space transforms. The lowest-order version of the truncated hierarchy can capture large corrections to classical mechanical treatments and yields (with fewer trajectories) results that are somewhat more accurate than those based on quasiclassical phase space treatments.
In this work, we study the quantum tunnel effect through a potential barrier within a semiclassical formulation of quantum mechanics based on expectation values of configuration variables and quantum dispersions as dynamical variables. The evolution of the system is given in terms of a dynamical system for which we are able to determine numerical effective trajectories for individual particles, similar to the Bohmian description of quantum mechanics. We obtain a complete description of the possible trajectories of the system, finding semiclassical reflected, tunneled and confined paths due to the appearance of an effective time-dependent potential.
Abstract The interpretation of the quantum mechanics proposed by de Broglie and Bohm postulates that the time evolution of the position and the momentum of a quantum particle can be described by a trajectory in the phase-space. The evolution equation coincides with the classical one except for the presence of a nonlinear correction to the total energy of the particle denoted by Bohm potential. The particle momentum is associated to the derivative of the phase of the quantum wave function. The phase of a quantum wave function ceases to be globally well defined in the presence of zeros (nodes) and the Bohm potential becomes singular. We develop a geometrical interpretation of the Bohm dynamics based on the Ehresmann theory of the fiber bundles and we express the number of total rotations of the quantum phase around a node in terms of holonomy maps.