[DFTB-Plus-User] Lead DOS in molecular junctions

[Raha khalili]

Thank you, Balint,
Best regards
Raha

On Fri, Mar 24, 2017 at 3:42 AM, Bálint Aradi <aradi at uni-bremen.de> wrote:

> Dear Raha,
>
> > I am trying to do some transport calculations on single- and
> > bi-molecular junctions. I found NDR behavior in the later structures
> > and now I need to plot lead DOS to explain this effect. I am writing
> > to ask how I can do it. I mean it needs a different calculation or I
> > just can use my previous transmission results obtained from DFTB+.
>
> The leads are only taken into effect via their potential and surface
> greens functions during your transport calculations. If you want to plot
> the dos of the leads, use the periodic calculations you have made for
> each lead.
>
> 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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