[DFTB-Plus-User] questions on transport calculation

전영인 yijhon at uos.ac.kr
Sun Feb 5 13:28:33 CET 2023


 
 
Hello,  
 
I am practicing "transport/agr_scc/contacts" and "transport.agr_scc/ideal" for electronic transport calculation and have some questions on them as follows. 
 
1. In the transport block of the input file, "AtomRange" is given in the device and contact section. However, "the lenghs of contact 1, contact2, and device" and "the transport direction" are not specified in the input file, which would be important to calculate the transmission spectrum. 
 
Without information on them, how can dftb+ use these quantities for the tranpsort calculation? 
In the "setupgeom" for the geom build tool,  "ContactVector" is specified, reflecting the length of contact region. However, this information seems not given in the output of the tool for geom input. 
 
2. We can obtain transmission spectrum by peforming transport calculation. 
Then, how can we estimate conductance and/or resistance from the output files? Should we use some utility for it? 
 
 
Thank you for your answers in advance. 
 
Best regards, 
  Young 
 
 
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