Exploration of multidimensional variational Gaussian wave packets as a simulation tool

摘要

Variational Gaussian wave packets are investigated as a simulation tool. The method is tested on the Ne_13 cluster in the liquid- and solid-like regimes. Feasibility of fully correlated 39-dimensional wave packets is demonstrated for the latter system. The problems associated with long-time wave packet dynamics in the liquid range are identified and discussed. The usefulness of the method is limited by wave packet broadening in the course of the trajectory. A procedure is suggested employing consecutive segments of variational wave packet trajectories.