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Physical Review E

Computational method for the quantum Hamilton-Jacobi equation: One-dimensional scattering problems

Chia‐Chun Chou, Róbert E. Wyatt

Published Dec 19, 2006• 37 citations
Publisher

Abstract

One-dimensional scattering problems are investigated in the framework of the quantum Hamilton-Jacobi formalism. First, the pole structure of the quantum momentum function for scattering wave functions is analyzed. The significant differences of the pole structure of this function between scattering wave functions and bound state wave functions are pointed out. An accurate computational method for the quantum Hamilton-Jacobi equation for general one-dimensional scattering problems is presented to obtain the scattering wave function and the reflection and transmission coefficients. The computational approach is demonstrated by analysis of scattering from a one-dimensional potential barrier. We not only present an alternative approach to the numerical solution of the wave function and the reflection and transmission coefficients but also provide a computational aspect within the quantum Hamilton-Jacobi formalism. The method proposed here should be useful for general one-dimensional scattering problems.

DOI
10.1103/physreve.74.066702

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Comment on ' Computational method for the quantum Hamilton-Jacobi equation: Bound states in one dimension' [J. Chem. Phys. 125, 174103 (2006)]

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One-dimensional scattering problems are investigated in the framework of the quantum Hamilton-Jacobi formalism. First, the pole structure of the quantum momentum function for scattering wave functions is analyzed. The significant differences of the pole structure of this function between scattering wave functions and bound state wave functions are pointed out. An accurate computational method for the quantum Hamilton-Jacobi equation for general one-dimensional scattering problems is presented to obtain the scattering wave function and the reflection and transmission coefficients. The computational approach is demonstrated by analysis of scattering from a one-dimensional potential barrier. We not only present an alternative approach to the numerical solution of the wave function and the reflection and transmission coefficients but also provide a computational aspect within the quantum Hamilton-Jacobi formalism. The method proposed here should be useful for general one-dimensional scattering problems.
An accurate computational method for the one-dimensional quantum Hamilton-Jacobi equation is presented. The Mobius propagation scheme, which can accurately pass through singularities, is used to numerically integrate the quantum Hamilton-Jacobi equation for the quantum momentum function. Bound state wave functions are then synthesized from the phase integral using the antithetic cancellation technique. Through this procedure, not only the quantum momentum functions but also the wave functions are accurately obtained. This computational approach is demonstrated through two solvable examples: the harmonic oscillator and the Morse potential. The excellent agreement between the computational and the exact analytical results shows that the method proposed here may be useful for solving similar quantum mechanical problems.
One-dimensional time-independent scattering problems are investigated in the framework of the quantum Hamilton-Jacobi formalism. The equation for the local approximate quantum trajectories near the stagnation point of the quantum momentum function is derived, and the first derivative of the quantum momentum function is related to the local structure of quantum trajectories. Exact complex quantum trajectories are determined for two examples by numerically integrating the equations of motion. For the soft potential step, some particles penetrate into the nonclassical region, and then turn back to the reflection region. For the barrier scattering problem, quantum trajectories may spiral into the attractors or from the repellers in the barrier region. Although the classical potentials extended to complex space show different pole structures for each problem, the quantum potentials present the same second-order pole structure in the reflection region. This paper not only analyzes complex quantum trajectories and the total potentials for these examples but also demonstrates general properties and similar structures of the complex quantum trajectories and the quantum potentials for one-dimensional time-independent scattering problems.
Some difficulties, both numerical and conceptual, of the method to compute one dimensional wave functions by numerically integrating the quantum Hamilton-Jacobi equation, presented in the paper mentioned in the title, are analyzed. The origin of these difficulties is discussed, and it is shown how they can be avoided by means of another approach, based on different solutions of the same equation. Results for the same potentials, obtained by this latter method are presented and a comparison is made.
By means of numerical solutions of the quantum Hamilton Jacobi equation, a general WKB-like representation for one-dimensional wave functions is obtained. This representation is unique in the classically forbidden regions, while in the allowed one, each wave function corresponds to a one parameter family of solutions of the QHJE. The method has been applied to various systems, with different energies and initial conditions. In all investigated cases, the wave functions so obtained accurately reproduce the solutions of the Schrödinger equation, analytically or numerically computed by other ways. Some results for harmonic oscillator and radial Coulomb motion are presented.
General analytical solutions of the Quantum Hamilton Jacobi Equation for conservative one-dimensional or reducible motion are presented and discussed. The quantum Hamilton's characteristic function and its derivative, i.e. the quantum momentum function, are obtained in general, and it is shown that any one-dimensional wave function can be exactly represented in a WKB-like form. The formalism is applied to the harmonic oscillator and to the electron's motion in the hydrogen atom, and the above mentioned functions are computed and discussed for different quantum numbers. It is analyzed how the quantum quantities investigated tend to the corresponding classical ones, in the limit ℏ→0\hbar\to 0ℏ→0. These results demonstrate that the Quantum Hamilton Jacobi Equation is not only completely equivalent to the Schrödinger Equation, but allows also to fully investigate the transition from quantum to classical mechanics.