http://www.cnr.it/ontology/cnr/individuo/prodotto/ID48383
Multiple coherent states for first-principles semiclassical initial value representation (Articolo in rivista)
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- 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
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
- 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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