[DFTB-Plus-User] Dispersion

[Bálint Aradi]

On 12/22/2012 12:42 PM, 张超 wrote:
> Dear all,
>     I will calculate the dynamics processes of the multi-walled carbon nanotubes (MWCNTs). 
>     The configuration of MWCNTs changes significantly and even completely broken during the calculation. 
>     Should I use the UFF dispersion or the Slater-Kirkwood dispersion model to describe 
>     the van der Waals interactions of the MWCNTs? 
>     I think that the UFF dispersion is more accurate than the Slater-Kirkwood model. Right?
> 

Hard to say which one is better. If the coordination of the atoms do not
change during the simulation, you can use both. If it does change, you
should use UFF.

  Best regards,

  Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/


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