Interfering and non-interfering contributions of the transmission function

[MolFET93]

Dear QuantumATK community,

is it somehow possible by accessing and manipulating low-level entities, to get interfering and non-interfering contributions from the Transmission function as done in the following equations (5-8) from this paper: https://doi.org/10.1063/5.0141577

Moreover, is it possible to get each individual contribution of molecular orbitals to the transmission, and their phase (eqs 9-11)?

Thank you very much,
Chiara

[Anders Blom]

Did you check https://docs.quantumatk.com/tutorials/low_level_entities/low_level_entities.html? In principle all components are there, I think.

[MolFET93]

Thank you! I'll give a try.