[QE-users] using Hybrid functional in QE

Rameswar Bhattacharjee rb1820 at georgetown.edu
Fri Jan 6 17:00:30 CET 2023


Hi Everyone,
I wonder if I can use hybrid functionals such as PBE0 or B3LYP in QE for
ground state calculation. All the pseudopotentials I found on the website
are for PBE. But I need an exchange-correlation functional (not pure) to
calculate the band gap more accurately.

Any suggestions would be appreciated. Thank you.

Rameswar Bhattacharjee
PostDoc
Georgetown University
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