[DFTB-Plus-User] Local Currents

[Alessandro Pecchia]

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.

 

 

Regards,

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

    …..

  }

 

Regards,

Alessandro Pirrotta

—— 

Alessandro Pirrotta
PhD student

 

Faculty of Science
Department of Chemistry &
Nano-Science Center
University of Copenhagen
Universitetsparken 5, C321
2100 Copenhagen Ø
Denmark

DIR +45 21 18 11 90
MOB +45 52 81 23 41

 <mailto:alessandro.pirrotta at chem.ku.dk> alessandro.pirrotta at chem.ku.dk

http://nano.ku.dk/english/research/nanochemistry/solomon_group/

 <http://www.ki.ku.dk/> www.ki.ku.dk

 

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,

 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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