scattering matrix

[Huang Baihan]

Dear  all ,
       I am trying to calculate the phase shift of  particular eigenchannel,  and  what i  learned is to calculate the scattering matrix  (ref, https://doi.org/10.1103/PhysRevLett.84.2917, equation1),  for convenience , i upload it to the attachment. so , i want to know , is it possible to access the scattering matrix of particular eigenchannel from ATK?  any suggestions would  be  grateful!
      Thank you very much!

[Petr Khomyakov]

I guess it is not currently possible to compute this phase shift as it relies on the calculation of scattering states (eigenchannels) that are not explicitly computed in the NEGF approach, unlike the wave function method adopted in the cited paper.