This work recasts the NEGF scattering problem as a linear system of equations whose solution encodes the transmission and reflection amplitudes, and presents the first quantum computerized implementation of NEGF.
Abstract
The Non-Equilibrium Green's Function (NEGF) is the standard formalism for nano-scale electron transport. By recasting the NEGF scattering problem as a linear system of equations whose solution encodes the transmission and reflection amplitudes, we present the first quantum computerized implementation of NEGF. We apply both the Harrow--Hassidim--Lloyd and Variational Quantum Linear Solver algorithms to compute the transmission coefficient $T(E)$ of quantum dragon nanodevices within the single-band tight-binding model. Quantum dragon devices exhibit perfect transmission across the full conducting band regardless of internal disorder. The problem maps onto compact circuits of 3 and 4 total physical qubits for the 2-site and 6-site dragon devices, respectively. A similarity transformation block-diagonalizes the NEGF linear system reducing the Pauli decomposition of the block-encoded matrix. We demonstrate the feasibility of quantum computation by performing ideal and noise-aware simulations and computations on physical IBM quantum processor.
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