Surface Green’s function calculations: A nonrecursive scheme with an infinite number of principal layers

Aleksey Kletsov, Yuri Dahnovsky & J.V. Ortiz
A novel computational method for a surface Green’s function matrix is introduced for the calculation of electrical current in molecular wires. The proposed nonrecursive approach includes an infinite number of principal layers and yields the second-order matrix equation for the transformed Green’s function matrix. The solution is found by the direct diagonalization of the auxiliary matrix without any iteration process. As soon as complex roots of the auxiliary matrix Gˆ S are calculated, the gaps...
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