Quantum Wave Packet Dynamics with Trajectories: Implementation with Distributed Approximating Functionals

The quantum trajectory method (QTM) was recently developed to solve the hydrodynamic equations of motion in the Lagrangian, moving-with-the-fluid, picture. In this approach, trajectories are integrated for N fluid elements (particles) moving under the influence of both the force from the potential surface and from the quantum potential. In this study, distributed approximating functionals (DAFs) are used on a uniform grid to compute the necessary derivatives in the equations of motion. Transformations between the physical grid where the particle coordinates are defined and the uniform grid are handled through a Jacobian, which is also computed using DAFs. A difficult problem associated with computing derivatives on finite grids is the edge problem. This is handled effectively by using DAFs within a least squares approach to extrapolate from the known function region into the neighboring regions. The QTM–DAF is then applied to wave packet transmission through a one-dimensional Eckart potential. Emphasis is placed upon computation of the transmitted density and wave function. A problem that develops when part of the wave packet reflects back into the reactant region is avoided in this study by introducing a potential ramp to sweep the reflected particles away from the barrier region.