Habershon, Scott. (2012) Trajectory-guided configuration interaction simulations of multidimensional quantum dynamics. The Journal of Chemical Physics, Vol. 136 (No. 5). 054109. ISSN 1089-7690

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Abstract

We propose an approach to modelling multidimensional quantum systems which uses direct-dynamics trajectories to guide wavefunction propagation. First, trajectory simulations are used to generate a sample of dynamically relevant configurations on the potential energy surface (PES). Second, the sampled configurations are used to construct an n-mode representation of the PES using a greedy algorithm. Finally, the time-dependent Schrödinger equation is solved using a configuration interaction expansion of the wavefunction, with individual basis functions derived directly from the 1-mode contributions to the n-mode PES. This approach is successfully demonstrated by application to a 20-dimensional benchmark problem describing tunnelling in the presence of coupled degrees of freedom.

Item Type:	Journal Article
Divisions:	Faculty of Science > Chemistry
Journal or Publication Title:	The Journal of Chemical Physics
Publisher:	American Institute of Physics
ISSN:	1089-7690
Date:	2012
Volume:	Vol. 136
Number:	No. 5
Page Range:	054109
Identification Number:	10.1063/1.3681167
Status:	Peer Reviewed
Publication Status:	Published
Access rights to Published version:	Restricted or Subscription Access
URI:	http://wrap.warwick.ac.uk/id/eprint/50658

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