Multiple Coherent States for First-Principles Semiclassical Initial Value Representation Molecular Dynamics

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Multiple Coherent States for First-Principles Semiclassical Initial Value Representation Molecular Dynamics

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Title: Multiple Coherent States for First-Principles Semiclassical Initial Value Representation Molecular Dynamics
Author: Ceotto, Michele; Atahan, Sule; Tantardini, Glan Franco; Aspuru-Guzik, Alan

Note: Order does not necessarily reflect citation order of authors.

Citation: Ceotte, 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.
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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.
Published Version: doi:10.1063/1.3155062
Terms of Use: This article is made available under the terms and conditions applicable to Other Posted Material, as set forth at http://nrs.harvard.edu/urn-3:HUL.InstRepos:dash.current.terms-of-use#LAA
Citable link to this page: http://nrs.harvard.edu/urn-3:HUL.InstRepos:8344496

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  • FAS Scholarly Articles [6898]
    Peer reviewed scholarly articles from the Faculty of Arts and Sciences of Harvard University
 
 

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