Ceotto, MicheleAtahan, SuleTantardini, Glan FrancoAspuru-Guzik, Alan2012-03-092009Ceotte, Michele, Sule Atahan, Gian Franco Tardini, and Alan Aspuru-Guzik. 2009. Multiple coherent states for first-principles semiclassical initial value representation molecular dynamics. Journal of Chemical Physics 130(23): 234113.0021-96061089-7690http://nrs.harvard.edu/urn-3:HUL.InstRepos:8344496A 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.en-USab initio calculationsadsorptionanharmonic lattice modescarbon compoundscopperFermi resonancemolecular dynamics methodJournal Article2012-03-0910.1063/1.3155062