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Questions and Answers

Daniel J Rogers

How does one calculate the individual phonon dispersion curves from molecular dynamics 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.

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2 Responses

  1. 0 Like 0 Dislike

    Souvik Pal

    Hi Rogers, 



     



    Did you figure it out? I have the exact same question! I believe one calculates a dynamical matrix first from a carefully prepared initial condition. However, I have so far very limited understanding on this. So if you could share how you calculated it, that would be extremely helpful for me. 



     



     



    Thanks and regards,



    Souvik. 

    Reply Report abuse

    Please login to answer the question.

  2. 0 Like 0 Dislike

    Souvik Pal

    Hi Rogers, 



     



    Did you figure it out? I have the exact same question! I believe one calculates a dynamical matrix first from a carefully prepared initial condition. However, I have so far very limited understanding on this. So if you could share how you calculated it, that would be extremely helpful for me. 



     



     



    Thanks and regards,



    Souvik. 

    Reply Report abuse

    Please login to answer the question.

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