Quantum dynamical structure factor of liquid neon via a quasiclassical symmetrized method

J Chem Phys. 2013 Feb 7;138(5):054118. doi: 10.1063/1.4789760.

Abstract

We apply the phase integration method for quasiclassical quantum time correlation functions [M. Monteferrante, S. Bonella, and G. Ciccotti, Mol. Phys. 109, 3015 (2011)] to compute the dynamic structure factor of liquid neon. So far the method had been tested only on model systems. By comparing our results for neon with experiments and previous calculations, we demonstrate that the scheme is accurate and efficient also for a realistic model of a condensed phase system showing quantum behavior.