Modelling of inelastic effects in molecular electronics

TL;DR

This paper reviews the integration of inelastic effects into ab initio molecular electronics modeling, highlighting recent developments and applications, especially in atomic gold wires, and discusses associated challenges.

Contribution

It introduces new insights into modeling inelastic effects in molecular electronics using DFT and NEGF, with specific application to atomic gold wires.

Findings

Inelastic effects significantly influence molecular electronic transport.

Recent methods incorporate inelastic effects into DFT-NEGF frameworks.

Application to gold wires demonstrates the importance of inelastic considerations.

Abstract

Ab initio modeling of molecular electronics is nowadays routinely performed by combining the Density Functional Theory (DFT) and Nonequilibrium Green function (NEGF) techniques. This method has its roots in the current formula given by Meir and Wingreen, and we discuss some applications and accompanying pitfalls and restrictions of this approach. Quite recently papers have begun to appear where inelastic effects are considered, and we illustrate these new developments by describing our own work on transport in atomic gold wires.