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

[Gabriele Penazzi]

Hi Theodoros,

this is the reference paper for the NEGF implementation in DFTB+:
http://iopscience.iop.org/article/10.1088/1367-2630/10/6/065022/meta

For more technical questions I think that this mailing list (and the
mailing list archive) is the best place to ask.

Gabriele

Il giorno mer 12 set 2018 alle ore 09:09 Theodoros Leontiou <
eng.lt at frederick.ac.cy> ha scritto:

> Hi Gabriele,
>
> Thanks for your reply.
>
>
>
> There is a lot of literature about the NEGF formalism.  However, could you
> please point out which is the most appropriate reference for the
> theoretical (and perhaps technical) formalism behind the negf in dftb+ ?
>
>
>
>
>
> Regards
>
> Theodoros
>
>
>
> On 2018-09-12 09:22, Gabriele Penazzi wrote:
>
> 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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-- 

-- 
Gabriele Penazzi
mobile: +45 51894907
skype: gabriele.penazzi
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