Current Density and Continuity in Discretized Models

Timothy B. Boykin, The University of Alabama, Huntsville
Mathieu Luisier, Network for Computational Nanotechnology
Gerhard Klimeck, Network for Computational Nanotechnology

Abstract

Discrete approaches have long been used in numerical modelling of physical systems in both research and teaching. Discrete versions of the Schr ¨ odinger equation employing either one or several basis functions per mesh point are often used by senior undergraduates and beginning graduate students in computational physics projects. In studying discrete models, students can encounter conceptual difficulties with the representation of the current and its divergence because different finite-difference expressions, all of which reduce to the current density in the continuous limit, measure different physical quantities. Understanding these different discrete currents is essential and requires a careful analysis of the current operator, the divergence of the current and the continuity equation. Here we develop point forms of the current and its divergence valid for an arbitrary mesh and basis. We show that in discrete models currents exist only along lines joining atomic sites (or mesh points). Using these results, we derive a discrete analogue of the divergence theorem and demonstrate probability conservation in a purely localized-basis approach.

Discipline(s)

Nanoscience and Nanotechnology