Exploration of multidimensional variational Gaussian wave packets as a simulation tool

Buch, Victoria
September 2002
Journal of Chemical Physics;9/8/2002, Vol. 117 Issue 10, p4738
Academic Journal
Variational Gaussian wave packets are investigated as a simulation tool. The method is tested on the Ne[sub 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.


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