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Wave front-ray synthesis for solving the multidimensional quantum Hamilton-Jacobi equation.

Authors :
Wyatt RE
Chou CC
Source :
The Journal of chemical physics [J Chem Phys] 2011 Aug 21; Vol. 135 (7), pp. 074102.
Publication Year :
2011

Abstract

A Cauchy initial-value approach to the complex-valued quantum Hamilton-Jacobi equation (QHJE) is investigated for multidimensional systems. In this approach, ray segments foliate configuration space which is laminated by surfaces of constant action. The QHJE incorporates all quantum effects through a term involving the divergence of the quantum momentum function (QMF). The divergence term may be expressed as a sum of two terms, one involving displacement along the ray and the other incorporating the local curvature of the action surface. It is shown that curvature of the wave front may be computed from coefficients of the first and second fundamental forms from differential geometry that are associated with the surface. Using the expression for the divergence, the QHJE becomes a Riccati-type ordinary differential equation (ODE) for the complex-valued QMF, which is parametrized by the arc length along the ray. In order to integrate over possible singularities in the QMF, a stable and accurate Möbius propagator is introduced. This method is then used to evolve rays and wave fronts for four systems in two and three dimensions. From the QMF along each ray, the wave function can be easily computed. Computational difficulties that may arise are described and some ways to circumvent them are presented.<br /> (© 2011 American Institute of Physics)

Details

Language :
English
ISSN :
1089-7690
Volume :
135
Issue :
7
Database :
MEDLINE
Journal :
The Journal of chemical physics
Publication Type :
Academic Journal
Accession number :
21861551
Full Text :
https://doi.org/10.1063/1.3624729