[DFTB-Plus-User] Question about confining potential

Bálint Aradi aradi at uni-bremen.de
Tue Aug 9 11:17:20 CEST 2016

Dear Ismael,

> I'm trying to understand the DFTB method and I have so many questions
> about it. By now, I want to post a first (really first and second)
> question, and it's about the confining potential.
> Initially, atomic orbitals are obtained from DFT calculations, but DFTB
> requires to use confined orbitals. The questions are: 
> DFTB+ calculates atomic orbitals with a modified Hamiltonian again from
> DFT AO?, or maybe 
> AO were previously calculated using the confining potential and they
> were put into DFTB+?

We make a DFT calculation with an additional confining potential for the
isolated atom. The resulting orbital is then used to calculate the
Slater-Koster-tables (H and S).

  Best regards,


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

-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 836 bytes
Desc: OpenPGP digital signature
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20160809/690982b4/attachment.sig>

More information about the DFTB-Plus-User mailing list