[Pw_forum] Dispersion interaction in PWscf

[Axel Kohlmeyer]

On Tue, 2009-06-02 at 18:26 -0700, loc duong ding wrote:
> Dear all,
> 
> Are there some modifications for dispersion interactions in Pwscf? How can I set up that modification in the  input files?

if you are looking for empirical corrections a la DFT+D, 
then the answer is: not yet.

there is an old hard-coded implementation in the FPMD branch,
but that works only for alkanes.

since the topic is coming up repeatedly, you can check the 
mailing list archives for more details and discussions.

cheers,
   axel.

> Sincerely, -----------------------------------------------
> Loc Duong Dinh
> Ms-Ph.D Student
> Sungkyunkwan Advanced Institute of Nanotechnology,
> Sungkyunkwan University,
> Suwon, 440-746, Korea 
> Email: mambom1902 at yahoo.com 
> 
> 
>       
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-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
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