[Smeagol-discuss] problems on HartreeLeadsBottom

[Ivan Rungger]

Dear Marcos,
> 1) Can smeagol perform transport calculations for 2-D systems as well?
>   
Yes, the transport direction is along z, and the unit cell is repeated
periodically in the x- and y- directions.
> 2) If yes, are there any aspects of the calculation to which I should be
> particularly attentive (like k-point samplings, for example)?
>   
The k-point sampling is probably the main difference to a quasi
1-dimensional calculation. For the self-consistent part of the
calculation usually one can use the same k-point mesh as one would use
in siesta along x and y (always 1 k-point along z). For the evaluation
of the transmission coefficient however one might need many more
k-points if there are sharp k-dependent resonances in the transmission.
But this depends on the system.
> 3) Again in the case in which 2-D calculations are possible with smeagol.
> Supposing I orient my system in the z-direction, which is the direction of
> transport in smeagol (correct?). Is there the possibility of having
> (spontaneously) components, in the final results of the transport
> calculations, transverse to the z-direction?
>   
No, the transport is always only from the left lead into the right lead,
so that it is only along z. In a sense for each k_x-k_y point the
current flows is at a different angle to the z-axis, but implicitly only
the component of these currents along z is calculated.

Cheers,

 Ivan
> Happy Halloween :) ,
>
> Marcos
>
>
>   


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Ivan Rungger,

School of Physics and CRANN,  
Trinity College Dublin,  
Dublin 2,  IRELAND  
Phone: +353-1-8968454  
Email: runggeri at tcd.ie
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