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Issue 20, 2009
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First-principles semiclassical initial value representation molecular dynamics

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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.

Graphical abstract: First-principles semiclassical initial value representation molecular dynamics

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Publication details

The article was received on 20 Nov 2008, accepted on 27 Feb 2009, published on 26 Mar 2009 and first published online on 26 Mar 2009


Article type: Paper
DOI: 10.1039/B820785B
Citation: Phys. Chem. Chem. Phys., 2009,11, 3861-3867
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    First-principles semiclassical initial value representation molecular dynamics

    M. Ceotto, S. Atahan, S. Shim, G. F. Tantardini and A. Aspuru-Guzik, Phys. Chem. Chem. Phys., 2009, 11, 3861
    DOI: 10.1039/B820785B

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