ABINIT Discussion Forums

Dear developers,

I am trying to calculate the phonon dispersion of a van der Waals layered material from DFPT, but in the tutorials, it is not clear which vdw_xc is suitable for DFPT. Also I searched in the forum, and I am not sure whether vdW interaction can be added to DFPT. Could you please provide further information in this? Thank you very much!


Best regards,
Bo

Dear Bo,
I'm not specialist of vdW but the DFPT implementation should be the one corresponding to this paper:
https://journals.aps.org/prb/abstract/1 ... .93.144304
Best wishes,
Eric

Dear Eric,

Thank you for pointing the paper out! I go through the paper and it looks like that all the DFT-D methods (including DFT-D2 and DFT-D3) in ABINIT can be used with DFPT, which perfectly answers my question. Thank you once again!


Best regards,
Bo