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Bethe ansatz approach to the Kondo effect within density-functional theory
Justin P Bergfield1, Zhen-Fei Liu, Kieron Burke
1Department of Chemistry, University of California, Irvine, California 92697, USA.
Density-functional theory’s Kohn-Sham potential accurately models linear transport in Anderson junctions, even without the Kondo peak. This study calculates the potential across all coupling strengths, revealing a crossover to charge quantization.
Area of Science:
- Condensed matter physics
- Quantum transport
Background:
- Transport in Anderson junctions is characterized by a Kondo peak at zero temperature.
- Density-functional theory (DFT) is a common method for electronic structure calculations.
Purpose of the Study:
- To investigate if the single-particle Kohn-Sham potential in DFT can reproduce linear transport in Anderson junctions.
- To calculate the Kohn-Sham potential for all coupling strengths and analyze the transition to charge quantization.
Main Methods:
- Bethe ansatz techniques were employed to calculate the Kohn-Sham potential.
- Analysis of the spectral function and linear transport properties.
Main Results:
- The Kohn-Sham potential reproduces linear transport despite lacking the Kondo peak in its spectral function.
- The study maps the crossover from mean-field behavior to charge quantization driven by the derivative discontinuity.
- A simple interpolation formula for the potential is provided.
Conclusions:
- The Kohn-Sham potential offers a viable and accurate description of linear transport in Anderson junctions.
- DFT can capture essential transport characteristics even when key spectral features like the Kondo peak are absent.
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