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["Nuno A. G. Bandeira" <nuno.bandeira@ist.utl.pt>]

Xavier Gonze wrote:

> Precisely not ! If you make the cluster size tend to the macroscopic 
> limit, you will recover the Kohn-Sham band edges
> from TDDFT, suppressing all good things that TDDFT do with respect to 
> DFT for small clusters.
> So, you might stop at the cluster size that gives an agreement with 
> experiment, but this is clearly ad hoc.

I stand corrected. A good compromise then would be a medium sized cluster.
But I think one will exhaust the computational resources available 
before the macroscopic limit is reached.


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Nuno A. G. Bandeira, AMRSC
Graduate researcher and molecular sculptor
Inorganic and Theoretical Chemistry Group,
Faculty of Science
University of Lisbon - C8 building, Campo Grande,
1749-016 Lisbon,Portugal
http://cqb.fc.ul.pt/intheochem/nuno.html
Doctoral student @ IST,Lisbon
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