Hi Camilla, The scattering matrix contains the transmission/reflection amplitudes of propagating modes. Those are in general superpositions of all the orbitals present in the system. This is why the probability to scattering from orbital 1 in one lead to orbital 2 in another lead isn't defined, since it will change depending on e.g. distance from the scattering region.
Hope that clarifies things, Anton On Fri, Nov 25, 2016 at 2:48 AM, Camilla Espedal <[email protected]> wrote: > Hi again, > > > > This question is sort of related to one of mye previous questions > (https://www.mail-archive.com/[email protected]/msg01029.html) > but I am writing it as a new one. The questions relates to the sites in the > lead unit cell and the scattering matrix. > > > > Say I have a system (simple 2D wire), where I have 3 sites in my unit cell > (3 orbitals). I then make a system at an energy which is so low that I only > have one propagating mode in the system. If I then run > > > > smatrix.lead_info[0] > > > > it returns a 2x3 matrix (which corresponds to left/right going and number of > orbitals). If I then run > > > > smatrix.submatrix(0,0) > > > > I only get one element, which orbital does this element “belong” to, or how > does it relate to these orbitals? Is the scattering matrix the same for all > orbitals? Is the probability of scattering from say orbital 1 in one lead to > orbital 2 in another the same as from orbital 1 to orbital 1? > > > > Hope my question makes sens. > > > > Best regards, > > Camilla
