[Q-e-developers] ACE allows us to plot band structures of Hybrid functionals ?

[stefano de gironcoli]

On 05/04/2017 13:43, nisihara225 at gmail.com wrote:
>
> Dear QE’s developers,
>
> I am studying ACE (Lin Lin, JCTC 2016, 12, 2242), now.
>
> And I have one question: May ACE allow us to plot band structures of 
> hybrid functionals ?
>
NO, and maybe yes.
the ACE construction builds the projectors for the provided k-points.
This requires the knowledge of the full Vx phi for a number of orbitals 
which you only know on the k-points you used in the scf cycle.
However one could Fourier interpolate/Wannier interpolate the ACE 
projectors to a set of non-scf k-points to perform the band structure.
Beware: the ACE construction is good only for the bands you built the 
projector for.

stefano

> Once the projection vector of ACE (Eq(14) of JCTC2016) is constructed,
>
> the exact-exchange operator is independent of all the wave functions 
> in the Fermi sea.
>
> Then, I suggest saving the projection vector to storage after SCF 
> calculation and
>
> reading it before NSCF calculation. One can set arbitrary k-points in 
> NSCF.
>
> This scheme is similar to non-local potential of PAW or density matrix 
> of LDA+U.
>
> I would like to hear your opinions on this idea.
>
> Best Regards,
>
> Satomichi Nishihara
>
>
>
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