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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.
The text was updated successfully, but these errors were encountered:
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.
The text was updated successfully, but these errors were encountered: