KMC

[tobiaskoc...@gmail.com]

Hello VOTCA users,

I have parametrized charge transfer rates for an organic donor/acceptor blend system using intermolecular rates and intramolecular charge transfer rates inside a polymer chain (without using VOTCA).
Unfortunately, I can not provide a suitable topology file.
Is there a way to use the KMC algorithm in VOTCA to calculate the charge carrier mobility on a "dummy" grid of linked hopping sites, without specifying all other molecular properties?

Best wishes,
Tobias

[Jens Wehner]

Hi Tobi,

I am not a CTP but XTP dev so this info might not be helpful, but for XTP I wrote a script to convert basically a table with pair distances etc... into a .sql file, which is enough to run KMC on.

You can find it here:

https://github.com/JensWehner/votca-scripts/blob/master/xtp/xtp_createStatefile_fromtxt.py

Cheers Jens

[Mike Heiber]

Hi Tobias,

I hope you are able to get things working with VOTCA, but in case you are unable to, I am going to be adding the feature you describe to the KMC software package that I am working on called Excimontec.  You can find it here:

https://github.com/MikeHeiber/Excimontec

Currently, only cubic lattice KMC is implemented, but the next dev phase will be focused on allowing users to import data (from VOTCA or other) to form an undirected graph for charge transport simulations, among other more complicated device relevant simulations. Sign up for the Excimontec mailing list if you'd like to stay up to date with the development of these features over the next few months. Perhaps your problem case would be a nice early test case for the new code. Contact me with more details if you are interested. 

Best,

Mike