Dynamical correction to linear Kohn-Sham conductances from static density functional theory

TL;DR

This paper introduces a method to include dynamical exchange-correlation effects in static density functional theory calculations, significantly improving the accuracy of conductance predictions in molecular junctions.

Contribution

The authors develop a scheme that incorporates dynamical effects into Kohn-Sham transport calculations using only the static xc potential, accurately capturing Coulomb blockade phenomena.

Findings

Corrected conductance aligns well with experimental data.

Standard KS conductance can be orders of magnitude larger than true conductance.

The method preserves spin symmetry while describing Coulomb blockade.

Abstract

For molecules weakly coupled to leads the exact linear Kohn-Sham (KS) conductance can be orders of magnitude larger than the true linear conductance due to the lack of dynamical exchange-correlation (xc) corrections. In this work we show how to incorporate dynamical effects in KS transport calculations. The only quantity needed is the static xc potential in the molecular junction. Our scheme provides a comprehensive description of Coulomb blockade without breaking the spin symmetry. This is explicitly demonstrated in single-wall nanotubes where the corrected conductance is in good agreement with experimental data whereas the KS conductance fails dramatically.