QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: jalmeida on December 19, 2023, 11:52

Title: wide-band limit in molecular junctions
Post by: jalmeida on December 19, 2023, 11:52

Hello  :)

Please, is it possible uses wide-band limit approximation to calculate electronic and phonon transport in ATK for molecular junctions? I found just an example with cnt but it uses semi-empirical model.

Title: Re: wide-band limit in molecular junctions
Post by: Anders Blom on January 5, 2024, 21:21

No, we haven't been motivated to implement this as it doesn't seem particularly accurate.

Title: Re: wide-band limit in molecular junctions
Post by: jalmeida on January 16, 2024, 11:38

Okay, thank you