Multiple coherent states for first-principles semiclassical initial value representation (Articolo in rivista)

Type
Label
  • Multiple coherent states for first-principles semiclassical initial value representation (Articolo in rivista) (literal)
Anno
  • 2009-01-01T00:00:00+01:00 (literal)
Alternative label
  • Ceotto, Michele; Atahan, Sule; Tantardini, Gian Franco; Aspuru-Guzik, Alan (2009)
    Multiple coherent states for first-principles semiclassical initial value representation
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Ceotto, Michele; Atahan, Sule; Tantardini, Gian Franco; Aspuru-Guzik, Alan (literal)
Pagina inizio
  • 234113 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 130 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#note
  • DOI: 10.1063/1.3155062 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • [Ceotto, Michele; Tantardini, Gian Franco] Univ Milan, Dipartimento Chim Fis & Elettrochim, I-20133 Milan, Italy. [Atahan, Sule; Aspuru-Guzik, Alan] Harvard Univ, Dept Chem & Chem Biol, Cambridge, MA 02138 USA. [Tantardini, Gian Franco] Ist CNR Sci & Tecnol Mol, I-20133 Milan, Italy. (literal)
Titolo
  • Multiple coherent states for first-principles semiclassical initial value representation (literal)
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. (literal)
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