First-Principles conductance of nanoscale junctions from the polarizability of finite systems

TL;DR

This paper introduces an ab-initio method to calculate nanoscale junction conductance based on the polarizability of finite systems, applicable to realistic metallic wire models, and clarifies the order of thermodynamic and static limits.

Contribution

It extends a conductance calculation method to ab-initio electronic structures, allowing systematic convergence and inclusion of complex interactions in nanoscale junctions.

Findings

Method is systematically controllable and convergent.

Applicable to realistic sodium and gold nanowire models.

Clarifies the order of thermodynamic and static limits.

Abstract

A method for the calculation of the conductance of nanoscale electrical junctions is extended to ab-initio electronic structure methods and applied to realistic models of metallic wires and break-junctions of sodium and gold. The method is systematically controllable and convergeable, and can be straightforwardly extended to include more complex processes and interactions. Important issues about the order in which are taken both the thermodynamic and the static (small field) limits are clarified, and characterized further through comparisons to model systems.