[DFTB-Plus-User] The anharmonic description using DFTB

Bálint Aradi aradi at uni-bremen.de
Wed Dec 4 10:41:39 CET 2019

Dear Young,

> I'd like to know whether DFTB is suitable to the description of the
> anharmonic behavior and/or bond breaking of crystals.
> I suppose that DFTB may be parameterized to be appropriate to the state
> at and/or around the equilibrium.

Indeed, during DFTB parameterisations usually the equilibrium structures
(and structures near to the equiliberum) are used as a fitting targets.
So, far from equilibrium you may be less accurate. I'd suggest to try it
on a small structure and see, whether the results are good enough for
your puproses.

> I want to investigate the tensile breaking of graphene using DFTB. 
> Would you indicate what C-C parameter set should be recommendable to
> this study? How about pbc-0-3 set or cpmd (scc) set?

Probably, you should start with the pbc set.

  Best regards,


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

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