[QE-users] epsilon.x and hybrids

[Paolo Giannozzi]

I think epsilon.x assumes that the dipole element of x can be computed
using [H,x]=p\hbar/m. The exchange potential is nonlocal, so its commutator
with x will yield an additional term that is not accounted for. Not sure
how important it is in practice. Do I remember correctly that epsilon.x
also does not take into account the nonlocal pseudopotential contribution?

Paolo

On Wed, Apr 8, 2020 at 4:29 PM Manu Hegde <mhegde at sfu.ca> wrote:

> Hi Michal,
> Yes, it is possible.I did use both supercell and hybrid calculations. It
> did work.
> Manu
>
> On Wed, Apr 8, 2020 at 10:08 AM Michal Krompiec <michal.krompiec at gmail.com>
> wrote:
>
>> Hello,
>> Is it possible to use epsilon.x on results of a calculation with a
>> hybrid functional (supercell, gamma point only)?
>>
>> Thanks,
>>
>> Michal Krompiec
>> Merck KGaA
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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