Dear all
I have tried the calculation of phonon at Gamma point and ponon dispersion. Does anyone know that can ABINIT calculate the multi-phonon and anharmonic phonon interactions? Or can DFPT deal with anharmonic term of phonons?
Thank you all.
Best Wishes
Fan
Can ABINIT calculate the multi-phonon and anharmonic terms?
Moderators: mverstra, joaocarloscabreu
Re: Can ABINIT calculate the multi-phonon and anharmonic ter
Nope, no explicit anharmonic calculations yet, maybe someday soon. This can be done in quantum espresso, for gamma point phonons only.
What you _can_ do is look at the main contribution which is thermal expansion: do phonons at 2 volumes and get the Gruneisen parameters as the finite difference derivative of the phonon frequencies wrt volume (there are several posts on this in the forum, I believe).
matthieu
What you _can_ do is look at the main contribution which is thermal expansion: do phonons at 2 volumes and get the Gruneisen parameters as the finite difference derivative of the phonon frequencies wrt volume (there are several posts on this in the forum, I believe).
matthieu
Matthieu Verstraete
University of Liege, Belgium
University of Liege, Belgium