charge transport

[Sue A.E.]

Dear All,

I have a general question about charge mobility modeling.

I need to do charge transport mobility (holes) calculations for an organic molecular system. Would that be possible with the VOTCA-XTP?  (I know that votca-ctp was the original charge transport code but I am interested in internal DFT capability of XTP.) 

If so, is the workflow would be similar to QMMM + KMC tutorials (https://www.votca.org/xtp-tutorials/QMMM_GROMACS.html) with the hole couplings? Are there any caveats?

Thank you very much!

Sue

[Jens Wehner]

Hello Sue, 

sorry for the late reply. Votca-xtp has nearly the same functionality as votca-ctp so it should just work. This tutorial is roughly what you are looking for https://www.votca.org/xtp-tutorials/LAMMPS_KMC.html.