[DFTB-Plus-User] Question about confining potential

Ismael Ortiz Verano isortiz at udca.edu.co
Fri Aug 5 21:21:58 CEST 2016

Dear DFTB+ members,

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+?

I think that confined AO were obtained during the parameter optimization,
but I'm not sure of this. Then, I'll want to know exactly how to this
potential is taken into account by the method.

​Best wishes,​

*Ismael Ortiz Verano*
Docente de Química
Facultad de Ciencias
Universidad de Ciencias Aplicadas y Ambientales
Bogotá, Colombia
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