Optical properties using hybrid functional with SOC approach

Question on input files/tags, interpreting output, etc.

Please check whether the answer to your question is given in the VASP online manual or has been discussed in this forum previously!

Moderators: Global Moderator, Moderator

Post Reply
Message
Author
sdeepmanav
Newbie
Newbie
Posts: 15
Joined: Sun Jul 21, 2019 11:57 am
License Nr.: 5-1770

Optical properties using hybrid functional with SOC approach

#1 Post by sdeepmanav » Thu Jun 17, 2021 10:03 am

Dear Users and Developers,

Is it possible to calculate the dielectric tensor using the hybrid functional within the SOC? How can we make such calculations efficient in terms of computation?

Thanks and regards

Sandeep

martin.schlipf
Global Moderator
Global Moderator
Posts: 164
Joined: Fri Nov 08, 2019 7:18 am

Re: Optical properties using hybrid functional with SOC approach

#2 Post by martin.schlipf » Thu Jun 17, 2021 1:41 pm

You can calculate the static dielectric tensor using finite differences. The relevant tags are LCALCEPS and LPEAD.

Essentially then you are doing hybrid functional calculations and you can use any setup that works well for hybrid functionals to calculate it.

Post Reply