[QE-users] Momentum matrix element with HSE

[Shivesh Sivakumar]

Hello users,

I had earlier posted this question as a reply to an earlier thread, but I
figure that I might receive an answer to it this way. I wanted to calculate
the momentum matrix element (and subsequently, optical selection rules) for
my material with HSE turned on. Currently, QE does not support this. The
way I tried to approach this was with the help of a 'finite-difference'
method outlined in BerkeleyGW - This involved converting wavefunctions from
QE to BGW, using q-shifts etc. But this is proving to be very
computationally expensive as it requires another HSE scf calculation on QE
(with q-shifted grid).

 To summarize, is there any other way to calculate the dipole matrix
element for my material with HSE? I would greatly appreciate any inputs and
suggestions.

Best,
Shivesh Sivakumar
University of Washington-Seattle
WA-98105
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200717/3bc26854/attachment.html>