e-ph scattering in transport

[ams_nanolab]

Is it possible to implement e-phonon scattering in ATK transmission calculations.
Also in order to reduce phonon computation requirements, can I use a Slater-Koster approach for the phonon part only? 

[Anders Blom]

http://quantumwise.com/publications/tutorials/item/837-inelastic-transmission

You can use Slater-Koster TB for the phonons but usually there is no repulsive pair potential for those methods (there are exceptions). But you can use a classical potential, which is ever faster.

[ams_nanolab]

Does Phosphorous DFTB,CP2K basis include pair potentials?

[Anders Blom]

Yes, I believe so, but you really need to test this parameter set before using it for serious calculations. Most of the CP2K DFTB parameters are of highly questionable quality...

[ams_nanolab]

By "test" the parameter, do you mean matching with DFT electronic bandstructures or phonon bandstructures?

[Anders Blom]

Correct

[ams_nanolab]

Thanks