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

作者：Michele Ceotto, Sule Atahan, Gian Franco Tantardini, Alán Aspuru‐Guzik · 发表于：The Journal of Chemical Physics · 年份：2009 · DOI：10.1063/1.3155062 · 被引用次数：103 · 研究领域：Advanced Chemical Physics Studies、Spectroscopy and Quantum Chemical Studies、Quantum, superfluid, helium dynamics

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.