[CPMD-list] CPMD tests

[Jim Arken]

Dear Prof. Hutter, 

I'm sorry - Perhaps I phrased it incorrectly.

At the bottom of p368 of Bornemann and Schuette
is the sentence:

"Now the crucial methodological idea is to make the
two-time-scale ansatz"


This ansatz is repeated throughout the paper. 
I think this ansatz is only justified if orbital
motion consists purely of high-frequency oscillations.

Regards,

Jim





--- Juerg Hutter <hutter at pci.unizh.ch> wrote:
> Hi
> >
> >
> > It appeared to me that an assumption was made that
> > electrons oscillate about the ground state and
> > therefore that their motion can be described in
> terms
> > of Kohn-Sham eigenvalues. This was assumed a
> priori.
> > If this assumption is not correct then the proof
> > is invalid. Right ?
> 
> I don't know where you get this. "oscillate about
> the ground state"
> is not a mathematical condition and I can't find any
> such
> prerequisite in the Paper by Bornemann and Schuette.
> I also don't know what you mean by "their motion can
> be described in terms
> of Kohn-Sham eigenvalues"?
> The only condition in the proof is a positivity
> argument on
> the second derivatives of the Kohn-Sham energy wrt
> to KS orbitals.
> 
> 
> Juerg Hutter


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