Multiple coherent states for first-principles semiclassical initial value representation molecular dynamics
- 19 June 2009
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 130 (23), 234113
- https://doi.org/10.1063/1.3155062
Abstract
A multiple coherent states implementation of the semiclassical approximation is introduced and employed to obtain the power spectra with a few classical trajectories. The method is integrated with the time-averaging semiclassical initial value representation to successfully reproduce anharmonicity and Fermi resonance splittings at a level of accuracy comparable to semiclassical simulations of thousands of trajectories. The method is tested on two different model systems with analytical potentials and implemented in conjunction with the first-principles molecular dynamics scheme to obtain the power spectrum for the carbon dioxide molecule.Keywords
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