Towards a description of the Kondo effect using time-dependent density-functional theory

Area of Science:

• Condensed Matter Physics
• Quantum Chemistry
• Materials Science

Background:

• The Anderson model describes interacting electrons in a disordered system.
• Accurate calculation of electron transport properties is crucial for materials design.

Purpose of the Study:

• To develop a method for calculating the zero-temperature conductance of the Anderson model.
• To investigate the role of density-functional theory (DFT) and dynamical correlations in electron transport.

Main Methods:

• Combining the Landauer formalism with static density-functional theory (DFT).
• Utilizing an approximate functional based on finite-temperature DFT.
• Employing time-dependent DFT to analyze dynamical effects.

Main Results:

• The proposed DFT method accurately reproduces the conductance plateau at zero temperature.
• The exact Kohn-Sham conductance overestimates the real conductance at the Kondo temperature.
• Dynamical exchange-correlation corrections are identified as essential for suppressing the Kondo resonance.

Conclusions:

• Static DFT combined with Landauer formalism provides a viable route for calculating zero-temperature conductance.
• Dynamical correlations beyond static DFT are necessary for accurate predictions of electron transport, especially near the Kondo temperature.