title: Wave front-ray synthesis for solving the multidimensional quantum Hamilton-Jacobi equation.
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.
authors.affiliation: Institute for Theoretical Chemistry and Department of Chemistry and Biochemistry, The University of Texas at Austin, Austin, Texas 78712, USA. wyattre@mail.utexas.edu
authors.forename: Robert E
authors.initials: RE
authors.lastname: Wyatt
authors.forename: Chia-Chun
authors.initials: CC
authors.lastname: Chou