[DFTB-Plus-User] non-scc transport calculation

[Gabriele Penazzi]

Hi Theodoros,

it makes sense, but it may sound surprising depending on how you define
"non-scc". In DFTB+, it means that no additional correction on the starting
non-scc hamiltonian is added. Therefore density of states and transmission
do not depend on Fermi level and potential. The only quantity which should
show dependence on those two quantities in a non-scc calculation is the
total current, as both fermi level and potential enter the Landauer formula.

I can imagine that some other tight binding codes may define as 'non-scc'
also a solution which includes somehow finite bias boundary conditions (for
example, by adding non-selfconsistently a ramp potential), but this is not
the case in DFTB+.

Gabriele

Il giorno mar 11 set 2018 alle ore 20:49 Theodoros Leontiou <
eng.lt at frederick.ac.cy> ha scritto:

> Dear dftb+ experts,
>
> I am running some non-scc transport calculations using the transportonly
> option. Although the results I get look reasonable there is not any
> dependence on the choice of the Fermi level or potential for the contacts.
> Is this reasonable?
>
> Best Regards
>
> Theodoros
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Gabriele Penazzi
mobile: +45 51894907
skype: gabriele.penazzi
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