Phonon Dispersion with Core/Shell Model?


I was just wondering if anyone has suggestions for how to most accurately measure phonon dispersion while implementing the adiabatic core/shell model? I have read in the literature that the fix phonon algorithm is not necessarily built for the core/shell model, and I may see extra modes or other discrepancies in the phonon spectrum due to there being a pair of coupled particles for each ion.

Is there a safest route to take here? I.e., should I implement fix phonon on only one of the cores/shells groups, both the groups, or is there a modification to the cs model I might make that would improve the dispersion curve accuracy.


Your best bet to get meaningful advice in this case is probably to contact the author of fix phonon directly.

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