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Linear dependence and energy conservation in Gaussian wavepacket basis sets
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Habershon, Scott. (2012) Linear dependence and energy conservation in Gaussian wavepacket basis sets. Journal of Chemical Physics, Vol. 136 (No. 1). 014109. ISSN 1089-7690
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Official URL: http://link.aip.org/link/?JCP/136/014109/1
Abstract
We propose a method for dealing with the problem of linear dependence in quantum dynamics simulations employing over-complete Gaussian wavepacket (GWP) basis sets. In particular, by periodically projecting out redundant basis functions using the matching pursuit algorithm whilst simultaneously introducing GWPs which avoid linear dependence with the current basis set, we find that numerical conditioning of the equations-of-motion can be readily controlled. In applications to particle tunnelling in one- and two-dimensional potentials, this method allows us to reproduce the exact quantum-mechanical results with fewer GWP basis functions than similar calculations with non-adaptive basis sets, a result which we trace back to the improved energy conservation of our adaptive approach.
| Item Type: | Journal Article |
|---|---|
| Divisions: | Faculty of Science > Chemistry |
| Journal or Publication Title: | Journal of Chemical Physics |
| Publisher: | American Institute of Physics |
| ISSN: | 1089-7690 |
| Date: | 2012 |
| Volume: | Vol. 136 |
| Number: | No. 1 |
| Page Range: | 014109 |
| Identification Number: | 10.1063/1.3671978 |
| Status: | Peer Reviewed |
| Publication Status: | Published |
| Access rights to Published version: | Restricted or Subscription Access |
| URI: | http://wrap.warwick.ac.uk/id/eprint/50659 |
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