Bridge-function pseudospectral method for quantum mechanical simulation of nano-scaled devices

Abstract

In this paper we show the effectiveness and powerfulness of a pseudospectral method (PSM) with newly developed bridge-functions, which ensure the continuity of physical quantities, for the solution of the 3D Schrödinger equation, Poisson's equation, in addition, non-equilibrium Green's function (NEGF) on equal footing with high accuracy and negligible computational overheads. By comparing with the results of the conventional finite difference method (FDM) with same numbers of mesh, the present method is found to be 60 times faster with higher accuracy.