Zero-bias molecular electronics: Exchange-correlation corrections to Landauer's formula

TL;DR

This paper derives exchange-correlation corrections to Landauer's formula for molecular electronics from Kubo response theory, highlighting the limitations of standard calculations in capturing these effects.

Contribution

It introduces a theoretical framework to include exchange-correlation corrections in molecular transport calculations based on Kubo response theory.

Findings

Derived exchange-correlation corrections to Landauer's formula.

Provided calculations demonstrating the significance of these corrections.

Highlighted limitations of standard first principles transport calculations.

Abstract

Standard first principles calculations of transport through single molecules miss exchange-correlation corrections to the Landauer formula. From Kubo response theory, both the Landauer formula and these corrections in the limit of zero bias are derived and calculations are presented.