[QE-users] Ionization energy with HSE

[Michal Krompiec]

Dear Shivesh,
Try GWL (part of the QE distribution), it is perhaps the most economic way
to calculate G0W0 quasiparticle energies, the GW energy of the valence band
maximum is a much better estimate of IP than HOMO.
Best,
Michal

On Wed, 8 Jul 2020 at 03:45, Shivesh Sivakumar <shiveshsivakumar at gmail.com>
wrote:

> Hello users,
>
> I was wondering whether the ionization energy calculated from a HSE
> calculation has any physical relevance. I understand the mixing of exact
> exchange gives us a more reliable estimate of the band gap, but is it
> possible to comment on the ionization energy? I intend to do this the same
> way as PBE, LDA etc - Calculate the vacuum level and then compute I.E. as
> Vacuum - HOMO. I also want to know if pp.x and average.x are compatible
> with hybrid functional calculations on QE. I've already calculated the IE
> using PBE for my material but don't know what to expect for HSE.
>
> Any comments or insights would be very appreciated.
>
> Best,
> Shivesh Sivakumar
> University of Washington-Seattle
> WA-98105
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