[DFTB-Plus-User] bilayer graphene SK parameters

Bálint Aradi aradi at uni-bremen.de
Thu Feb 23 11:25:00 CET 2017

Dear Hyun-Jung,

> I’m wondering where the C-C.skf parameter for the graphene test case, 
> provided in the “dftp+tutoral-carbon2d
> <https://www.dftb-plus.info/documentation/#c3631>”  of the DFTP+ homepage,
> is also suited for the bilayer graphene system.

I'd just suggest to try it yourself. It is the mio set, which has been
used in the tutorial, and you can download the full set from DFTB.ORG if
you wish so.

> Is it possible to reproduce the interlayer interaction (I mean,
> including the vdW interactions) properly? 

Yes and no. You can use vdW interaction within DFTB+ (e.g.
D3-dispersion) so that is not the problem. Rather problematic could be
the compressed basis functions in DFTB+, which would probably yield a
lower electronic layer-layer interaction, as you get in DFT. Whether
that is a problem in your case or not, I can't judge. I just would
encourage you to try it yourself and compare it against DFT calculations.

  Best regards,


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

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