Current Profiles of Molecular Nanowires; DFT Green Function Representation

TL;DR

This paper introduces a method using Liouville-space Green functions to compute molecular current profiles efficiently, avoiding artificial time loops, and derives closed-form expressions based on DFT calculations for molecule-electrode systems.

Contribution

It presents a novel approach employing Liouville-space Green functions for molecular current calculations, maintaining real-time ordering and simplifying the computational process.

Findings

Closed expressions for molecular currents derived to fourth order in coupling

Method avoids artificial time loops and backward propagations

Requires only DFT calculations for isolated molecules

Abstract

The Liouville-space Green function formalism is used to compute the current density profile across a single molecule attached to electrodes. Time ordering is maintained in real, physical, time, avoiding the use of artificial time loops and backward propagations. Closed expressions for molecular currents, which only require DFT calculations for the isolated molecule, are derived to fourth order in the molecule/electrode coupling.