[DFTB-Plus-User] Molecular orbitals under a bias

[esi zamin]

 I want to compute Molecular Projected Self-Consistent Hamiltonian (MPSH)

On Monday, March 5, 2018, Bálint Aradi <aradi at uni-bremen.de> wrote:

> Dear Esi Zamin,
>
> > I want to plot molecular orbitals such as HOMO  under a bias at device.
> > Can anybody guide me?
>
> Can you be a little bit more specific on what you can achieve? Molecular
> orbitals are usually obtained by diagonalising a Hermitian Hamiltonian
> for an isolated system. However, during transport calculation you have
> interactive system, which can not be represented by a Hermitian
> Hamiltonian. The Greens function technique, which is used to treat those
> system, deliver densities (total density, projected density), but not
> molecular orbitals.
>
>   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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