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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.

Me too...


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:

    author = {P. Heino},
    journal = {Eur. Phys. J. B},
    pages = {171},
    volume = {60},
    year = {2007}

    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



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