Which vdw_xc can be used for DFPT?  [SOLVED]

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bp432
Posts: 5
Joined: Wed Oct 07, 2020 6:59 pm

Which vdw_xc can be used for DFPT?  [SOLVED]

Post by bp432 » Sun Nov 15, 2020 12:51 am

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

ebousquet
Posts: 462
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: Which vdw_xc can be used for DFPT?

Post by ebousquet » Tue Nov 17, 2020 4:35 pm

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

bp432
Posts: 5
Joined: Wed Oct 07, 2020 6:59 pm

Re: Which vdw_xc can be used for DFPT?

Post by bp432 » Tue Nov 17, 2020 8:09 pm

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

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