[DFTB-Plus-User] question about localDOS and transmission function in DFTB+

[Bálint Aradi]

Dear I-Lin Ho,

DFTB+ does not shift any band structure or DOS related data (as for 
setting Ef or VB edge to 0).

Best regards,

Bálint


On 03.09.21 09:39, I-Lin HO wrote:
> Dear Professor,
> 
> Excuse me.
> Please allow me to ask a question for which I cannot access the answer 
> through the DFTB+ manual.
> 
> Regarding the energy scale in the NEGF calculation, that is, for
> (1) The band structure of the lattice electrode or its Fermi level Ef,
> (2) The local state density (DOS) of the electrode or device cluster,
> (3) The transmission function for the device cluster,
> Will DFTB+ change any of these energy scales?
> For example, for convenience, change the definition of Ef to 0 eV.
> 
> In other words,
> can you compare
> (1) the energy band structure of the lattice electrode,
> (2) the DOS of the semi-infinite electrode,
> (3) the localDOS of the device cluster, and
> (4) the tranmission function of the device cluster,
> directly using the output data of DFTB+?
> 
> Or we should take care to shift any of them before comparing.
> 
> Many thanks
> Best regards,
> I-Lin Ho
> 
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-- 
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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