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

[Bálint Aradi]

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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