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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...

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

 

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