The NEGF equations on a small molecule  (Datta Part B, Ch. 18, Eqs. 18.1–18.4, 18.30)

Give it a Hamiltonian H (hopping t = −1 eV between neighbours) and attach a source and a drain with broadening γ₁, γ₂. At each energy: G^R = [E−H−Σ]⁻¹, A = G^RΓG^A, Gⁿ = G^RΣⁱⁿG^A, T = Trace[Γ₁G^RΓ₂G^A]. Click the plots to move the energy marker.