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Are Kohn-Sham conductances accurate?

H Mera¹, Y M Niquet

¹CEA-UJF, Institute for Nanosciences and Cryogenics, SP2M/L_Sim, 38054, Grenoble, Cedex 9, France.

Physical Review Letters

|January 15, 2011

Summary

Kohn-Sham density functional theory calculations often overestimate conductance due to missing renormalization. This method is accurate only for specific systems like single-channel molecular junctions or those dominated by Coulomb interactions.

Area of Science:

Condensed Matter Physics
Quantum Chemistry
Materials Science

Background:

Kohn-Sham (KS) density functional theory (DFT) is a widely used method for electronic structure calculations.
Accurate prediction of electrical conductance is crucial for nanoscale electronic devices.
Fermi-liquid relations provide a theoretical framework to analyze many-body effects in interacting electron systems.

Purpose of the Study:

To evaluate the accuracy of conductances calculated using single-particle states from exact Kohn-Sham (KS) density functional theory (DFT).
To identify the underlying reasons for potential inaccuracies in KS-DFT conductance calculations.
To determine the conditions under which KS-DFT conductance calculations can be reliable.

Main Methods:

Application of Fermi-liquid relations to analyze KS-DFT single-particle states.

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Comparison of KS-DFT calculated conductances with theoretical expectations.

Investigation of the role of spectral function renormalization in conductance calculations.

Main Results:

Demonstration of a systematic failure in KS-DFT conductance calculations, often leading to significant overestimation of the true conductance.
Identification of the lack of renormalization in the KS spectral function as the primary cause of this failure.
Identification of specific scenarios, such as single-channel molecular junctions and systems with dominant direct Coulomb interactions, where KS-DFT conductances remain accurate.

Conclusions:

Standard KS-DFT calculations using single-particle states are not universally accurate for predicting electrical conductance.
The absence of spectral function renormalization in KS-DFT is a critical limitation for conductance calculations.
KS-DFT can still provide accurate conductance predictions for a subset of systems, particularly those with simple electronic structures or strong electron-electron interactions.