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Converged quantum dynamics with modified Shepard interpolation and Gaussian wave packets

Frankcombe, Terry; Collins, Michael; Worth, Graham A

Description

A new hybrid method is presented in which modified Shepard interpolation of a potential energy surface is combined with time-dependent quantum dynamics calculations. The propagation of a wave packet composed of fixed-width Gaussian functions allows a one-to-one mapping between the quantum dynamics results and a small number of quantum trajectories, allowing electronic structure theory calculations to be performed preferentially in dynamically-important regions. The method is designed for...[Show more]

CollectionsANU Research Publications
Date published: 2010
Type: Journal article
URI: http://hdl.handle.net/1885/59492
Source: Chemical Physics Letters
DOI: 10.1016/j.cplett.2010.02.068

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