Scientific questions regarding ATK

[jjhskang]

Hi

I have two scientific questions for ATK.

(1) ATK does not take into account the energy dissipation. An incoming electron from an electrode preserves the same energy until it enters the other electrode. Does ATK assume that energy of hot electons are disspated after it enters there?

(2) Does ATK have the term in the Hamiltonian for electrons which explicitly depend on the applied E-field so that Stark effect is correctly treated?

I would appreciat you if you could answer these questions.

Thanks.

[Anders Blom]

1) No energy is dissipated, the transport is purely ballistic.

2) You can simulate a molecule in an electric field by setting up two metal electrodes around it. You can see an example of how this works in the Single Electron Transistor tutorial.

Later it might also be possible to add a user-defined external field. The Stark effect is slightly tricky from a theoretical perspective as a purely linear potential "E*x" is infinite at x=infinity, which is why you need to treat it quite carefully. But, if we create a linear field in a finite region of space, it can be simulated.