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

Michele Ceotto; Sule Atahan; Gian Franco Tantardini; Alán Aspuru-Guzik

doi:10.1063/1.3155062

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

J Chem Phys. 2009 Jun 21;130(23):234113. doi: 10.1063/1.3155062.

Authors

Michele Ceotto¹, Sule Atahan, Gian Franco Tantardini, Alán Aspuru-Guzik

Affiliation

¹ Dipartimento di Chimica Fisica ed Elettrochimica, Università degli Studi di Milano, via Golgi 19, 20133 Milano, Italy. michele.ceotto@unimi.it

PMID: 19548717
DOI: 10.1063/1.3155062

Abstract

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.