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
Which vdw_xc can be used for DFPT? [SOLVED]
Moderators: mverstra, joaocarloscabreu
Re: Which vdw_xc can be used for DFPT?
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
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
Re: Which vdw_xc can be used for DFPT?
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
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