Journal of Chemical Physics, Vol.119, No.12, 5805-5817, 2003
A new method for solving the quantum hydrodynamic equations of motion
The quantum hydrodynamic equations associated with the de Broglie-Bohm formulation of quantum mechanics are solved using a meshless method based on a moving least squares approach. An arbitrary Lagrangian-Eulerian frame of reference is used which significantly improves the accuracy and stability of the method when compared to an approach based on a purely Lagrangian frame of reference. A regridding algorithm is implemented which adds and deletes points when necessary in order to maintain accurate and stable calculations. It is shown that unitarity in the time evolution of the quantum wave packet is significantly improved by propagating using averaged fields. As nodes in the reflected wave packet start to form, the quantum potential and force become very large and numerical instabilities occur. By introducing artificial viscosity into the equations of motion, these instabilities can be avoided and the stable propagation of the wave packet for very long times becomes possible. Results are presented for the scattering of a wave packet from a repulsive Eckart barrier. (C) 2003 American Institute of Physics.