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. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4789760]
Quantum dynamical structure factor of liquid neon via a quasiclassical symmetrized method / Monteferrante, Michele; Bonella, Sara; Ciccotti, Giovanni. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 138:5(2013), p. 054118. [10.1063/1.4789760]
Quantum dynamical structure factor of liquid neon via a quasiclassical symmetrized method
MONTEFERRANTE, MICHELE;BONELLA, SARA;CICCOTTI, Giovanni
2013
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. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4789760]I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
