[QE-users] Current use of hybrid xc-functionals (PBE0/HSE)

[chris sewell]

I’m well versed in the theory of PBE0 and HSE06 (having used them in the CRYSTAL code), but to implement in QE (and plane-wave codes in general) is there any additional considerations?

As far as I understand, there is currently no pseudopotentials specifically available for HSE/PBE0?

Can I then simply use my setup for PBE+PAW, with for example this pseudopotential; Fe.pbe-spn-kjpaw_psl.0.2.1.UPF, and add the option: input_dft='HSE' (and optionally set the alpha and screening parameters)?

I hope this is not a repeat of a previous question, but the only information I could find was in a 2010 post; http://lists.quantum-espresso.org/pipermail/users/2010-May/016986.html

Kind Regards,
Chris


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