DFPT + quasi-Fermi level method (occopt 9)

Hi all,

does anybody know if the quasi-Fermi level method of constraining a fixed number of electrons/holes in the conduction/valence bands works for DFPT calculations?

I am mainly interested in phonons for now. I’m not sure if electric field / strain perturbations are well defined when there are electrons in the conduction band. If anyone has any insights about this I would be happy to hear them


Daniel Bennett

working on it (with Charles Paillard). Not done yet, and the results do not reproduce the literature by Calandra and Marini, so it’s not even a question of which perturbations.

You can definitely do finite differences following the PRL by Charles with Laurent Bellaiche.

Ok, thanks for letting me know! Looking forward to it.

I guess finite differences will have to do for now