Hello Kristjan, Probably you can model the vacuum as a dense square lattice making its hopping such as to mimic free electron dispersion. And the hopping between your material and the "vacuum" lattice must be defined from the DFT atomic orbitals of the band you are considering. The vacuum lattice will overlap with your real lattice and will share the same potentials. Does this seem to make sense? Best wishes, Sergey

On 29/11/16 13:36, Kristjan Eimre wrote:

Hello Kwant experts,

I have studied Kwant a bit, but before I delve deeper into it, I want to know if it can be applied to my problem.

I have a 3d electron potential landscape for a metal-vacuum surface calculated with DFT. (More detailed info and pictures in [1]). Can I use Kwant to calculate the transmission probability of electrons incident on the surface?

And if kwant is not suitable for this problem, perhaps you know of any other numerical software or method that would allow this calculation?

[1] - http://physics.stackexchange.com/questions/295329/quantum-tunneling-probabil...

Best regards, Kristjan