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

[stefano de gironcoli]

Dear Satomichi Nishihara,
   I think it would.
   I think the interpolated ACE projectors should be a good 
approximation of the ones one could obtain with a very dense grid so it 
should be ok up to the bands included in the summation. I don't know if 
anybody is trying to implement this but it would be a nice feature to 
have because it would allow to do nscf calculations with hybrids, at 
least approximately.

stefano

On 06/04/2017 15:19, nisihara225 at gmail.com wrote:
>
> Dear Stefano,
>
> you are correct. I misunderstood the formulation of ACE.
>
> Because the projectors depend on a k-point, it is impossible to apply 
> for another k-point.
>
> As you pointed out, interpolation of the projectors in BZ will yield 
> approximate band structure.
>
> Will it be worth to try this approximate band structure ?
>
> Best Regards,
>
> Satomichi Nishihara
>
> *差出人: *stefano de gironcoli <mailto:degironc at sissa.it>
> *送信日時: *2017年4月5日22:05
> *宛先: *q-e-developers at qe-forge.org <mailto:q-e-developers at qe-forge.org>
> *件名: *Re: [Q-e-developers] ACE allows us to plot band structures of 
> Hybridfunctionals ?
>
> On 05/04/2017 13:43, nisihara225 at gmail.com 
> <mailto: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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