Mode Decomposition Techniques for Electronic Structure Calculations of 3D Nanowire Devices

Abstract

In order to address the high numerical cost for computing the electron density of large-scale atomistic nanowire devices, we investigate the relevance of mode decomposition techniques (i.e. mode approach) for solving the Schrodinger-type equation within a real-space mesh framework. It is shown how the full mode approach or its asymptotic counterpart can be of benefit to two distinct highly efficient numerical procedures for computing the electron density: (i) the CMB strategy and (ii) the FEAST algorithm. Finally, numerical simulation examples of carbon nanotubes are presented to highlight the effects of finite dimension on the density of states.