[DFTB-Plus-User] Transmission matrix

[Alessandro Pirrotta]

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

alessandro.pirrotta at chem.ku.dk<mailto:alessandro.pirrotta at chem.ku.dk>
http://nano.ku.dk/english/research/nanochemistry/solomon_group/
www.ki.ku.dk<http://www.ki.ku.dk/>

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