[QE-users] Ionization energy with HSE

[Shivesh Sivakumar]

Giuseppe and Michal,

Thank you very much for your inputs and suggestions!


On Wed, Jul 8, 2020, 04:06 Michal Krompiec <michal.krompiec at gmail.com>
wrote:

> 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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