QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Sabyasachi Sen on October 18, 2013, 08:21

Title: electron transfer rate from electrode to the molecule
Post by: Sabyasachi Sen on October 18, 2013, 08:21

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

Title: Re: electron transfer rate from electrode to the molecule
Post by: Anders Blom on October 18, 2013, 18:50

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

Title: Re: electron transfer rate from electrode to the molecule
Post by: Sabyasachi Sen on October 19, 2013, 07:48

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

Title: Re: electron transfer rate from electrode to the molecule
Post by: Anders Blom on October 21, 2013, 05:28

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.

Title: Re: electron transfer rate from electrode to the molecule
Post by: Sabyasachi Sen on October 23, 2013, 08:51

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.

Title: Re: electron transfer rate from electrode to the molecule
Post by: Forum Administrator on October 23, 2013, 21:16

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.