electron transfer rate from electrode to the molecule

[Sabyasachi Sen]

Kindly suggest me, how electron transfer rate from a specific electrode to the molecule (usually denoted as gamma) is obtained using ATK?

[Anders Blom]

Do you mean how it is computed, or if it's possible to extract it from the code?

[Sabyasachi Sen]

I would like to know how the electron transfer rate would be extracted if I want to estimate it for particular two-probe system.

[Anders Blom]

Not in any simple way (meaning, ready functionality), but maybe a bit later we can include this functionality. In principle it's probably doable by a script. Keep in mind Gamma is a matrix, so you should also consider how to map that to a rate.

[Sabyasachi Sen]

Thanks for the reply. I am aware about the mapping of related matrix. Kindly upload the script file so that I can extract it from the relevant .nc file.

[Forum Administrator]

No such script exists at this moment, but we'll consider it for the future. Thanks for your interest and feedback - we appreciate suggestions for new features, they are just not always possible to deliver very quickly.