Comment on "Markovian approximation in a coarse-grained description of atomic systems" [J. Chem. Phys.125, 204101 (2006)]

Description

The authors concluded that the coarse-graining dynamics of a one-dimensional chain of oscillators interacting through Lennard–Jones potentials is Markovian, in contrast with the situation observed for harmonic lattices. However, with the help of a novel equation that relates the correlation of forces and momenta, I show that this conclusion is drawn from an incorrect analysis of the simulation data.

Abstract

Dirección General de Enseñanza Superior of Spain Grant No. FIS2005-02884

Additional details