[DFTB-Plus-User] Local Currents

Alessandro Pecchia alessandro.pecchia at ismn.cnr.it
Mon May 8 13:10:57 CEST 2017

Thanks Alessandro for pointing out the possibility to compute local currents.


Local Currents can be used to “visualize” current pathways, although not the same as transmission states. 


I also add to the discussion that local currents have not been tested in periodic systems. Please report any bug.


A while ago I planned to implement transmission states based scattering states. I should probably resume that project.




Alessandro Pecchia




Da: DFTB-Plus-User [mailto:dftb-plus-user-bounces at mailman.zfn.uni-bremen.de] Per conto di Alessandro Pirrotta
Inviato: lunedì 8 maggio 2017 12:34
A: DFTB+ user list DFTB+ user list
Oggetto: Re: [DFTB-Plus-User] Transmission matrix


Dear Esi, 


To add on Balint's reply: you can compute local currents. Note that these are not transmission pathways.

You obtain local currents if you apply a bias to your device and turn on “LocalCurrent" in the  block “Eigensolver” like this:


  Eigensolver = GreensFunction {


    LocalCurrents = Yes





Alessandro Pirrotta


Alessandro Pirrotta
PhD student


Faculty of Science
Department of Chemistry &
Nano-Science Center
University of Copenhagen
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 <mailto:alessandro.pirrotta at chem.ku.dk> alessandro.pirrotta at chem.ku.dk


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On 8 May 2017, at 11.09, Bálint Aradi <aradi at uni-bremen.de> wrote:


Dear Esi,

Can dftb+ calculate transmission eigenvalue, eigenstate and path way
similar to quantumwise?

No, we do DFTB+ (or to be more precise, the libNEGF library) does not
calculate those properties yet.

 Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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