[DFTB-Plus-User] Question about confining potential

[Ismael Ortiz Verano]

Thank you Bálint!




*Ismael Ortiz Verano*
Docente de Química
Facultad de Ciencias
Universidad de Ciencias Aplicadas y Ambientales
Bogotá, Colombia
sites.google.com/site/cytudca

2016-08-09 4:17 GMT-05:00 Bálint Aradi <aradi at uni-bremen.de>:

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