Level occupation switching with density functional theory

Abstract

The charge transport properties of zero-temperature multi-orbital quantum dot systems with one dot coupled to leads and the other dots coupled only capacitatively are studied within density functional theory. It is shown that the setup is equivalent to an effective single impurity Anderson model. This allows to understand the level occupation switching effect as transitions between ground states of different integer occupations in the uncoupled dots. Level occupation switching is very sensitive to small energy differences and therefore also to the details of the parametrized exchange-correlation functionals. An existing functional already captures the effect on a qualitative level but we also provide an improved parametrization which is very accurate when compared to reference numerical renormalization group results.

9 pages, 9 figures

References in corpus (9)

• Mechanical Control of Spin States in Spin-1 Molecules and the Underscreened Kondo Effect
• Orbital Kondo effect in carbon nanotubes
• Tuning the Kondo effect with a mechanically controllable break junction
• Kondo Effects in Carbon Nanotubes: From SU(4) to SU(2) symmetry
• Transmission phase of a singly occupied quantum dot in the Kondo regime
• Transport through correlated systems with density functional theory
• Level-occupation switching of the Quantum Dot, and phase anomalies in mesoscopic interferometry
• Thermoelectric transport within density functional theory
• Steady-state density functional theory for thermoelectric effects

Cited by in corpus (2)

• Geometrical Perspective on Spin-Lattice Density-Functional Theory
• Thermoelectric efficiency in multiterminal quantum thermal machines from steady-state density functional theory