[Pw_forum] Reference for Fock Exchange Minimization Scheme?

[William Parker]

Thank you for the references, Stefano.  It is always a little frustrating
trying to understand a method from a smattering of oblique references and
reading the source code as one's primary explanation.

--William

On Wed, 14 Oct 2009, Stefano de Gironcoli wrote:

> No, there isn't much more.
> There is  a paper in J. of Comp. Chem. 29, 2098 (2008)   by Gillan,
> Alfe`, de Gironcoli and Manby and one on JACS 129, 10402 (200& by Wang,
> deGirocnoli, Hush, and Reimers
> but they hardly discuss the implementation.... which is however
> "standard", except for the detail discussaed in the QE paper.
> see for instance Chawla and Voth, JCP 108, 4697 (1998); Sorouri, Foulkes
> and Hine JCP 124, 064105 (2006), Spencer and Alavi, PRB77, 193110
> (2008); and many others that before and after claim to have solved the
> problem and basically all do the same: build auxiliary densities
> rho_{-q}=phi^{*}_{k+q}*psi_k in real space, FFT to reciprocal space,
> solve Poisson equation, back FFT to real space, multiply by phi_{k+q}
> and accumulate the result... the only tricky point is what you do for
> q->0 and there Gygi-Baldereschi is still the reference point.
>
> stefano
>
>
>
> stefano
>
> William Parker wrote:
> > That is the "reference paper appendix" I was referring to, but it's worth
> > pointing out that a little bit is there.  Anywhere else?
> >
> > --William
> >
> > ======================================================================
> > William Parker              Tel :  +1 (614) 292-2887
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> >
> > On Tue, 13 Oct 2009, Stefano Baroni wrote:
> >
> >
> >> On Oct 12, 2009, at 5:34 PM, William Parker wrote:
> >>
> >>
> >>> Hello everyone,
> >>>
> >>> Is there a publication that contains a more detailed description of
> >>> the
> >>> Fock exchange minimization scheme in QE than the reference paper
> >>> appendix
> >>> or the README in examples/EXX_example?
> >>>
> >> something (not much) is here: http://stacks.iop.org/0953-8984/21/395502
> >>
> >> have you tried it out?
> >>
> >> SB
> >>
> >> ---
> >> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -
> >> Trieste
> >> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /
> >> stefanobaroni (skype)
> >>
> >> La morale est une logique de l'action comme la logique est une morale
> >> de la pens�e - Jean Piaget
> >>
> >> Please, if possible, don't  send me MS Word or PowerPoint attachments
> >> Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html
> >>
> >>
> >>
> >>
> >>
> >>
> >>
> >>
> >>
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