[Wien] Looking for mission impossible suggestions

[Laurence Marks]

Ta, I could not think of anything beyond a compromise.

On Thu, Jan 31, 2019 at 12:10 AM Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> Unfortunately, "ab initio" RPA does not work for correlated electrons
> (statement from G. Kresse).
>
> It is clear that such a problem (an interface between a localized
> (highly correlated) and an itinerant (delocalized) system is very
> difficult to treat with all current methods. In any case, with NiO you
> have even a "simple" system, because GGA gives at least an insulator
> with a very small gap and an approximately correct charge density.
> FeO/Fe would be even worse.
>
> Your solution is a compromise using the same method for both systems,
> another approach is to use eece only for the correlated atoms, but then
> at the interface you bias your solution by choosing eece or plain gga
> for them.
>
> Am 31.01.2019 um 01:43 schrieb Laurence Marks:
> > I want to calculate the energy for a Ni vacancy at a Ni/NiO interface,
> > comparing the energy for the vacancy in the Ni layer at the interface to
> > the vacancy in the NiO layer at the interface. The interface structure
> > is a bit of a pain, but under control.
> >
> > However, the killer is that this requires adequate NiO, adequate Ni
> > metal, proper band alignment at the interface and adequate image
> > potential from the oxide in the metal (particularly the ions).
> >
> > Use of PBEsol with -eece and 0.125 seems reasonable -- the smaller value
> > does not mess up the Ni magnetic moment. (PBE might also work.) However,
> > I don't believe the result I am getting. This might be a problem where
> > RPA is needed.
> >
> > I am open to inspired ideas.
> >
> > --
> > Professor Laurence Marks
> > "Research is to see what everybody else has seen, and to think what
> > nobody else has thought", Albert Szent-Gyorgi
> > http://www.numis.northwestern.edu <http://www.numis.northwestern.edu> ;
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> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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