http://www.cnr.it/ontology/cnr/individuo/prodotto/ID48382
First-principles semiclassical initial-value representation molecular dynamics (Articolo in rivista)
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- Label
- First-principles semiclassical initial-value representation molecular dynamics (Articolo in rivista) (literal)
- Anno
- 2009-01-01T00:00:00+01:00 (literal)
- Alternative label
Ceotto, Michele; Atahan, Sule; Shim, Sangwoo; Tantardini, Gian Franco; Aspuru-Guzik, Alan (2009)
First-principles semiclassical initial-value representation molecular dynamics
in PCCP. Physical chemistry chemical physics (Print)
(literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- Ceotto, Michele; Atahan, Sule; Shim, Sangwoo; Tantardini, Gian Franco; Aspuru-Guzik, Alan (literal)
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- ISI Web of Science (WOS) (literal)
- Titolo
- First-principles semiclassical initial-value representation molecular dynamics (literal)
- Abstract
- In this work, we explore the use of the semiclassical initial value
representation (SC-IVR) method with first-principles electronic
structure approaches to carry out classical molecular dynamics. The
proposed approach can extract the vibrational power spectrum of carbon
dioxide from a single trajectory providing numerical results that agree
with experiment and quantum calculations. The computational demands of
the method are comparable to those of classical single-trajectory
calculations, while describing uniquely quantum features such as the
zero-point energy and Fermi resonances. The method can also be used to
identify symmetry properties of given vibrational peaks and investigate
vibrational couplings by selected classical trajectories. The accuracy
of the method degrades for the reproduction of anharmonic shifts for
high-energy vibrational levels. (literal)
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