[QE-users] using Hybrid functional in QE

[Simon Imanuel Rombauer]

Hello Rameswar,

see 'input_dft' option in the documentation, see Modules/funct.f90 for possible functionals.
Best, 
Simon

Am Freitag, Januar 06, 2023 17:00 CET, schrieb Rameswar Bhattacharjee <rb1820 at georgetown.edu>:

> 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