phonon

Amin Aghaei's picture

Symmetry-Adapted Phonon Analysis of Nanotubes

This is the draft of our recent paper on the phonon analysis of nanotubes which is accpeted for publication by JMPS. The title and abstract are:

Title: Symmetry-Adapted Phonon Analysis of Nanotubes

Amin Aghaei, Kaushik Dayal (Civil and Environmental Engineering, Carnegie Mellon University)

Ryan Elliott (Aerospace Engineering and Mechanics, University of Minnesota)

 

Abstract:


Phonon Dispersion Relations from MD simulation

How does one calculate the phonon dispersion relations from the output of a molecular dynamics simuation? 

I have successfully calculated the complete phonon density of states using a fourier transform of the velocity autocorrelation function, but I am still confused as to how to calculate the particular phonon dispersion curves.

Thank you.


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