DFPT + quasi-Fermi level method (occopt 9)

Running Abinit Response calculations
1

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

Thanks,

Daniel Bennett

2

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.

3

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

I guess finite differences will have to do for now

Danny