[ase-users] Van der Waals interaction
Karsten W. Jacobsen
kwj at fysik.dtu.dk
Mon Sep 14 00:53:36 CEST 2009
Dear Aleksander.
If you are really calculating the binding of atomic oxygen (i.e. a
single atom of oxygen), then I would guess that that would bind to
almost anything pretty strongly. Which surfaces are you looking at?
Best regards,
Karsten.
Den 13/09/2009 kl. 13.59 skrev Dawid, A.:
> Hi all ASE users
>
> I am using DACAPO for calculating binding energies of atomic oxygen
> to the different surfaces.
> There is proven that DFT LDA and GGA fails to describe Van der Waals
> interactions.
> And I have also did not found the minima.
>
> Is this posible to calculate it in DACAPO or GPAW and what
> parameters shoul I set up.
> I know that Moller-Plesett perturbation theory (MP2) or Coupled-
> Clusters method gives better results.
>
> I will be very thankfull for any information.
>
>
> Aleksander Dawid
> -----------------------------------------------
> e-mail: A.Dawid at tue.nl
> TU/e Technishe Universiteit Eindhoven
>
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--
Karsten W. Jacobsen, Professor
CAMD, Dept. of Physics, Building 307, DTU, DK-2800 Kongens Lyngby,
Denmark
Phone: +45 45 25 31 86 Fax: +45 45 93 23 99
E-mail: kwj at fysik.dtu.dk; WWW: http://www.fysik.dtu.dk/~kwj
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