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QuantumATK => General Questions and Answers => Topic started by: MolFET93 on May 3, 2024, 19:18

Title: Interfering and non-interfering contributions of the transmission function
Post by: MolFET93 on May 3, 2024, 19:18

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

Title: Re: Interfering and non-interfering contributions of the transmission function
Post by: Anders Blom on May 6, 2024, 21:29

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

Title: Re: Interfering and non-interfering contributions of the transmission function
Post by: MolFET93 on May 23, 2024, 13:06

Thank you! I'll give a try.