[DFTB-Plus-User] How to fit the original SCC-DFTB parameter to the ZBL?

[Bálint Aradi]

Dear Xiaobao Zhang,

> Dear sir,
>        When simulating the collision process of high energy, I need to
> fit the original SCC-DFTB parameters at close distances (<0.2 A) to the
> binary Ziegler-Biersack-Littmark(ZBL) repulsive potentials. I do not
> know how to fit or rectify the SK parameter?
>        Can anybody provide some suggestion for the fit?

You could try to fiddle around with the exponential part of the
repulsive, which is described here:

http://www.dftb.org/fileadmin/DFTB/public/misc/slakoformat.pdf

Otherwise, one would have to program that into the code (and make sure,
it goes smoothly over into the original repulsive potentials).

  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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