Calculating adiabatic and nonadiabatic contributions in charge transfer

[Hamid Mehdipour]

Dear PYXAID users,

I was wondering how one can calculate adiabatic and non-adiabatic contributions into the charge transfer across an interface by PYXAID. Formula wise I know how it is done, but do not know how the code does it-which keyword accounts for that?

Best

Hamid  

[Alexey Akimov]

Hi Hamid,

What formula do you have in mind for computing adiabatic contribution?

-Alexey

[Hamid Mehdipour]

Hi Alexey,

 I suppose, the time change of overlap integral of two orbital wavefunction (change of localization of adiabatic states) could give the adiabatic contribution into the transfer, could not it? Also, the change of occupation state of KS orbitals could give nonadiabatic part.

Best

Hamid