Multiple Coherent States for First-Principles Semiclassical Initial Value Representation Molecular Dynamics
Tantardini, Glan Franco
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CitationCeotte, Michele, Sule Atahan, Gian Franco Tardini, and Alan Aspuru-Guzik. 2009. Multiple coherent states for first-principles semiclassical initial value representation molecular dynamics. Journal of Chemical Physics 130(23): 234113.
AbstractA 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.
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