[DFTB-Plus-User] Question about confining potential
aradi at uni-bremen.de
Tue Aug 9 11:17:20 CEST 2016
> 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).
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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