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.

Multiple coherent states for first-principles semiclassical initial value representation molecular dynamics / M. Ceotto, S. Atahan, G.F. Tantardini, A. Aspuru Guzik. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 130:23(2009 Jun 21), pp. 234113.1-234113.11.

Multiple coherent states for first-principles semiclassical initial value representation molecular dynamics

M. Ceotto
Primo
;
G.F. Tantardini
Penultimo
;
2009

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.
ab initio calculations; adsorption; anharmonic lattice modes; carbon compounds; copper; Fermi resonance; molecular dynamics method
Settore CHIM/02 - Chimica Fisica
21-giu-2009
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/66726
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