Time propagation of constrained coupled Gaussian wave packets
Abstract
The dynamics of quantum systems can be approximated by the time propagation of Gaussian wave packets. Applying a time dependent variational principle, the time evolution of the parameters of the coupled Gaussian wave packets can be calculated from a set of ordinary differential equations. Unfortunately, the set of equations is ill-behaved in most practical applications, depending on the number of propagated Gaussian wave packets, and methods for regularization are needed. We present a general method for regularization based on applying adequate nonholonomic inequality constraints to the evolution of the parameters, keeping the equations of motion well-behaved. The power of the method is demonstrated for a non-integrable system with two degrees of freedom.
Cite
@article{arxiv.0711.2217,
title = {Time propagation of constrained coupled Gaussian wave packets},
author = {T. Fabcic and J. Main and G. Wunner},
journal= {arXiv preprint arXiv:0711.2217},
year = {2008}
}
Comments
8 pages, 3 figures, accepted for publication in J. Chem. Phys