[DFTB-Plus-User] calculation of the onsite energy and the hopping parameter in a molecule

[Bálint Aradi]

On 04/27/2014 05:18 PM, n.salami at srbiau.ac.ir wrote:
> Dear dftb+ users
> 
> Good time,
> 
> I need to have the onsite energy of hydrogen atom in the hydrogen
> molecule and the hopping parameter between the hydrogen atoms in it.
> for this, I have acted as bellow:
> I have run dftb calculation for one molecule of hydrogen with length
> bond 0.74 A. After relaxation of the molecule, I have obtained following
> result:
> 
> Eigenvalues/eV
> -9.25733061
> 6.06850078
> 
> 
> Filling
> 2.00000
> 0.00000
> 
> 
> So, How can I have the onsite energy and the hopping parameter of a
> molecule(in my study,H2)?

You can instruct DFTB+ to dump out the Hamiltonian (see the WriteHS) option.

  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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