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Phonon Dispersion Relations from MD simulation
Mon, 2009-02-23 21:58 - drogers
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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An option
Hello.
An option to calculate the phonon dispersion curves is by means of the velocity-velocity autocorrelation function in the reciprocal space. These are good references:
@article{Heino07,
author = {P. Heino},
journal = {Eur. Phys. J. B},
pages = {171},
volume = {60},
year = {2007}
}
@article{Papanicolaou95,
author = {N. I. Papanicolaou and I. E. Lagaris and G. A. Evangelakis},
journal = {Surf. Sci.},
pages = {L819},
volume = {337},
year = {1995}
}
What you have to do is to project the velocities according to the branch which you want to calculate. I hope this information has been useful for you.
Good Day
Luis