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Improve and generalize NEGF class #94

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sofiasanz opened this issue May 17, 2021 · 0 comments
Open
1 of 2 tasks

Improve and generalize NEGF class #94

sofiasanz opened this issue May 17, 2021 · 0 comments

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@sofiasanz
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sofiasanz commented May 17, 2021

  • 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.

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