[x] Currently the NEGF class does not allow to perform calculations with periodicity, i.e. it can only calculate the spin densities for infinite quasi 1D structures along a certain transport direction.
[ ] On the other hand this class should be generalized to non-orthogonal basis also, since now it calculates the spin-densities by taking the diagonal elements of the density matrix calculated from the Green's function integration. For a non-orthogonal basis the overlap matrix should also play a role when building the spin-densities.
[x] Currently the
NEGFclass does not allow to perform calculations with periodicity, i.e. it can only calculate the spin densities for infinite quasi 1D structures along a certain transport direction.[ ] On the other hand this class should be generalized to non-orthogonal basis also, since now it calculates the spin-densities by taking the diagonal elements of the density matrix calculated from the Green's function integration. For a non-orthogonal basis the overlap matrix should also play a role when building the spin-densities.