Reduction of order of device Hamiltonian with adaptive moment estimation

Abstract We propose an equivalent model of simple form suitable for using in a computer program. The model reduces the order of device Hamiltonian and reproduces a narrow transport window of a target band-structure calculated by an atomistic model. We implemented the model with the adaptive moment estimation and the automatic differentiation technique by using an end-to-end open-source platform for machine learning. We tested the equivalent model on semiconducting nanoribbon and nanowire structures, and confirmed that it correctly reproduces not only the band-structures but also the ballistic transmission functions calculated by the non-equilibrium Green's function method.