[gpaw-users] MGGA without a PBE calculation first

[Georg Madsen]

Hi JJ

Staring from an approximate KED is a nice idea.
One possibility would be to start from the expansion of the slowly 
varying density. Perdew gives the equation for this in a few places:
IJQC,75,889
JCP,120,6898
PRB,75,155109
The first you probably know (it's the comparison of different 
functionals) and the last is the most general discussion

   Hope this is helpful
    Georg

On 02/22/2012 09:33 AM, Jens Jørgen Mortensen wrote:
> Hi!
>
> It would be nice if MGGA calculations didn't have to start from a PBE
> calculation.  I think we could get a MGGA calculation started from the
> density alone if we use an approximate kinetic energy density calculated
> from the density.  Anybody know the correct formula?
>
> Jens Jørgen
>
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