[DFTB-Plus-User] molecular dynamics by dftb+

[Bálint Aradi]

On 12/04/2012 04:08 AM, 刘雷 wrote:
> Dear all,
> I encounter another confused problem.
> Now that the conduction band of Si can't be simulated correctly by dftb+ because of the SK-files only contain s and p channels, can I use the same S-K files to do molecular dynamics?
> And if the results of molecular dynamics uding the same S-K files are reasonalbe?

 Depends what you are simulating and on the temperature. As long, as for
your system and the physical effect you wish to simulate, the conduction
bands (and especially the shape of the conduction bands) do not play a
crucial role, you are fine. But you must really understand your system,
before you can judge it.

  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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