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Updated: May 1, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Comment on 'An effective fitting scheme for the dynamic structure of pure liquids'
U Bafile1, E Guarini, F Barocchi
1Consiglio Nazionale delle Ricerche, Istituto dei Sistemi Complessi, via Madonna del Piano 10, I-50019 Sesto Fiorentino, Italy.
Abstract:
The occurrence of a propagation gap in the acoustic excitations of a liquid is excluded by Wax and Bryk (2013 J. Phys.: Condens. Matter 25 325104). The requirement of a finite second frequency moment for the dynamic structure factor is used to come to this conclusion. We show here that this requirement does not conflict with the existence of overdamped, non-propagating modes which give rise to spectra that do not contain inelastic components. Such a behaviour has indeed been detected in the analysis of the collective dynamics of several liquids, carried out by using well-established sum-rule-compliant S(q, ω) models.
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