ABINIT Discussion Forums

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

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