ep coupling

[bubble]

Hi,
We know that in present version of ATK, one can include the electron-phonon coupling in the transport properties (such as IV curve). I have two questions:
1. In ep coupling transport calculations, the electronic and phononic properties can be done at different theoretical levels?  For example, DFT for the former and classical potential for the latter.
2. Is it possible to include spin polarization in the  ep coupling transport calculations? i.e. one can obtain the UP and DOWN spin current after the ep coupling is included?
Thank you for your reply.

[Anders Blom]

Yes and yes. I suggest you study the corresponding tutorials carefully - this one http://quantumwise.com/publications/tutorials/item/837-inelastic-transmission answers your first questions quite precisely.
In 2016 it is even possible to use noncollinear spin (i.e. spin-orbit interaction) - although one should be warned this is probably very time-consuming. However, the code should generally be about 10x faster for computing the el-ph coupling than 2015.