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Trajectory-guided configuration interaction simulations of multidimensional quantum dynamics
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Habershon, Scott (2012) Trajectory-guided configuration interaction simulations of multidimensional quantum dynamics. The Journal of Chemical Physics, Vol. 136 (No. 5). 054109. doi:10.1063/1.3681167 ISSN 1089-7690.
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Official URL: http://link.aip.org/link/?JCP/136/054109/1
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 | ||||
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||
Journal or Publication Title: | The Journal of Chemical Physics | ||||
Publisher: | American Institute of Physics | ||||
ISSN: | 1089-7690 | ||||
Official Date: | 2012 | ||||
Dates: |
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Volume: | Vol. 136 | ||||
Number: | No. 5 | ||||
Page Range: | 054109 | ||||
DOI: | 10.1063/1.3681167 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access |
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