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

[nisihara225 at gmail.com]

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
送信日時: 2017年4月5日 22:05
宛先: 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 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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