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

J. Chem. Phys. 130, 234113 (2009); doi:10.1063/1.3155062

Published 19 June 2009

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Michele Ceotto,1 Sule Atahan,2 Gian Franco Tantardini,1,3 and Alán Aspuru-Guzik2
1Dipartimento di Chimica Fisica ed Elettrochimica, Università degli Studi di Milano, via Golgi 19, 20133 Milano, Italy
2Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, Massachusetts 02138, USA
3Istituto CNR di Scienze e Tecnologie Molecolari, via Golgi 19, 20133 Milano, Italy
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. ©2009 American Institute of Physics
History: Received 8 April 2009; accepted 27 May 2009; published 19 June 2009
Permalink: http://link.aip.org/link/?JCPSA6/130/234113/1
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KEYWORDS and PACS

Keywords
PACS
  • 78.30.-j
    Infrared and Raman spectra (condensed matter)
  • 68.43.-h
    Chemisorption/physisorption: adsorbates on surfaces
  • 63.20.Ry
    Anharmonic lattice modes
  • YEAR: 2009

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0021-9606 (print)   1089-7690 (online)
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