[Wien] Looking for mission impossible suggestions

[Peter Blaha]

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
> www.numis.northwestern.edu <http://www.numis.northwestern.edu> ; 
> Corrosion in 4D: MURI4D.numis.northwestern.edu 
> <http://MURI4D.numis.northwestern.edu>
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> www.cfw.org/100-percent <http://www.cfw.org/100-percent>
> Co-Editor, Acta Cryst A
> 
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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