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

Abstract

We demonstrate that the zero-temperature conductance of the Anderson model can be calculated within the Landauer formalism combined with static density functional theory (DFT). The proposed approximate functional is based on finite-temperature DFT and yields the exact Kohn-Sham potential at the particle-hole symmetric point. Furthermore, in the limit of zero temperature it correctly exhibits a derivative discontinuity which is shown to be essential to reproduce the conductance plateau. On the other hand, at the Kondo temperature the exact Kohn-Sham conductance overestimates the real one by an order of magnitude. To understand the failure of DFT we resort to its time-dependent version and conclude that the suppression of the Kondo resonance with increasing temperature must be attibuted to dynamical exchange-correlation corrections.

5 pages, 3 figures

References in corpus (8)

• The discontinuous nature of the exchange-correlation functional -- critical for strongly correlated systems
• Dynamical corrections to the DFT-LDA electron conductance in nanoscale systems
• Incompleteness of the Landauer Formula for Electronic Transport
• Exact ground state density functional theory for impurity models coupled to external reservoirs and transport calculations
• Time-dependent V-representability on lattice systems
• On the Mapping of Time-Dependent Densities onto Potentials in Quantum Mechanics
• Broadening of the Derivative Discontinuity in Density Functional Theory
• Treatment of electron viscosity in quantum conductance

Cited by in corpus (60)

• Advances and challenges in single-molecule electron transport
• Strong correlation in Kohn-Sham density functional theory
• A brief compendium of time-dependent density-functional theory
• First-principles nonequilibrium Green's function approach to transient photoabsorption: Application to atoms
• Non-equilibrium Bethe-Salpeter equation for transient photo-absorption spectroscopy
• Steady-State Density Functional Theory for Finite Bias Conductances
• Kohn-Sham density functional theory for quantum wires in arbitrary correlation regimes
• Time-dependent density functional theory on a lattice
• Towards a full ab initio theory of strong electronic correlations in nanoscale devices
• Quantum transport simulation scheme including strong correlations and its application to organic radicals adsorbed on gold
• Machine learning density functional theory for the Hubbard model
• Dynamical correction to linear Kohn-Sham conductances from static density functional theory
• First-principles investigation of transient current of molecular devices by using complex absorbing potential
• Local Control and v-Representability of Correlated Quantum Dynamics
• Linear response time-dependent density functional theory of the Hubbard dimer
• Predicting the conductance of strongly correlated molecules: the Kondo effect in perchlorotriphenylmethyl/Au junctions
• The derivative discontinuity in the strong-interaction limit of density functional theory
• Many-body spectral functions from steady state density functional theory
• Transport through correlated systems with density functional theory
• Lattice density functional theory at finite temperature with strongly density-dependent exchange-correlation potentials
• Transport properties of individual C60-molecules
• Nonequilibrium Anderson model made simple with density functional theory
• Dramatic changes in electronic structure revealed by fractionally charged nuclei
• Accuracy of density functionals for molecular electronics: the Anderson junction
• Site-Occupation Embedding Theory using Bethe Ansatz Local Density Approximations
• Non-Adiabatic Dynamics in Single-Electron Tunneling Devices with Time-Dependent Density Functional Theory
• Towards a dynamical approach to the calculation of the figure of merit of thermoelectric nanoscale devices
• Interacting fermions in 1D disordered lattices: Exploring localization and transport properties with lattice density-functional theories
• Exact time-dependent density functional theory for impurity models
• Merging Features from Green's Functions and Time Dependent Density Functional Theory: A Route to the Description of Correlated Materials out of Equilibrium?
• Exact exchange-correlation potential of a ionic Hubbard model with a free surface
• Density Functional Theory of the Seebeck coefficient in the Coulomb blockade regime
• Thermoelectric transport within density functional theory
• Solving lattice density functionals close to the Mott regime
• Density Functional Theory of the Hubbard-Holstein Model
• Kondo effect in the Kohn-Sham conductance of multiple levels quantum dots
• Density-functional theory approach to the thermodynamics of the harmonically confined one-dimensional Hubbard model
• Time-dependent i-DFT exchange-correlation potentials with memory: Applications to the out-of-equilibrium Anderson model
• Density functional description of Coulomb blockade: Adiabatic or dynamic exchange-correlation?
• Steady-state density functional theory for thermoelectric effects
• Nonadiabatic Time-Dependent Spin-Density Functional Theory for strongly correlated systems
• Missing derivative discontinuity of the exchange-correlation energy for attractive interactions: the charge Kondo effect
• Mott metal-insulator transition from steady-state density functional theory
• Non-equilibrium spectral functions from multi-terminal steady-state density functional theory
• Dynamics of the Anderson impurity model: benchmarking a non-adiabatic exchange-correlation potential in time-dependent density functional theory
• Density functional theory with adaptive pair density
• Time-dependent electron transport through a strongly correlated quantum dot: multiple-probe open boundary conditions approach
• Exchange-correlation potentials for multi-orbital quantum dots subject to generic density-density interactions and Hund's rule coupling
• The dark side of DFT based transport calculations
• Many-body correlations and coupling in benzene-dithiol junctions
• What can lattice DFT teach us about real-space DFT?
• Emergence of a Kondo singlet state with the Kondo temperature well beyond 1,000K in the proton-embedded electron gas: Possible route to high-Tc superconductivity
• Invariants of the single impurity Anderson model and implications for conductance functionals
• Local vertex corrections from exchange-correlation kernels with a discontinuity
• Thermoelectric efficiency in multiterminal quantum thermal machines from steady-state density functional theory
• Exchange-correlation functionals of i-DFT for asymmetrically coupled leads
• How sharply does the Anderson model depict a single-electron transistor?
• Level occupation switching with density functional theory
• Equilibrium finite-frequency noise of an interacting mesoscopic capacitor studied in time-dependent density functional theory
• Kondo effect given exactly by density functional theory