[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,

  Bálint


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


-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 833 bytes
Desc: OpenPGP digital signature
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20191204/e3e2b503/attachment.sig>


More information about the DFTB-Plus-User mailing list