[DFTB-Plus-User] Hydrides

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Fri Aug 21 08:54:54 CEST 2009

Dear Duncan,

> I have been wondering about the feasibility of using dftb+ for metal hydride
> systems.
> Can any of the developers give me an indication of the time and effort that
> would be involved in developing a parameter set for such systems?
> Is this done from the results of DFT calculations?

 I'm personally not aware about any activities in this direction so far.
Creating new parameters can be quite time consuming, depending how many
elements are involved, and how difficult they turn out to be. As an
example, I can refer to our currently published ZnO + organics set
(znorg), where the current organic set was extended with Zn, in order to
make sure, that also bulk properties of Zn and ZnO are desribed well
enough. It took the PhD-student a few months, to get a reliable set.

  Best regards


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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