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arXiv:0802.0371 · Physical Review Letters

Steady-State Currents through Nanodevices: A Scattering-States Numerical Renormalization-Group Approach to Open Quantum Systems

Frithjof B. Anders

Published Aug 7, 2008• 215 citations
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Abstract

We propose a numerical renormalization group (NRG) approach to steady-state currents through nanodevices. A discretization of the scattering-states continuum ensures the correct boundary condition for an open quantum system. We introduce two degenerate Wilson chains for current carrying left- and right-moving electrons reflecting time-reversal symmetry in the absence of a finite bias V. We employ the time-dependent NRG to evolve the known steady-state density operator for a noninteracting junction into the density operator of the fully interacting nanodevice at finite bias. We calculate the differential conductance as function of V, T, and the external magnetic field.

DOI
10.1103/physrevlett.101.066804

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We propose a numerical renormalization group (NRG) approach to steady-state currents through nanodevices. A discretization of the scattering-states continuum ensures the correct boundary condition for an open quantum system. We introduce two degenerate Wilson chains for current carrying left- and right-moving electrons reflecting time-reversal symmetry in the absence of a finite bias V. We employ the time-dependent NRG to evolve the known steady-state density operator for a noninteracting junction into the density operator of the fully interacting nanodevice at finite bias. We calculate the differential conductance as function of V, T, and the external magnetic field.
Scattering states fulfill the correct boundary conditions of a current carrying open quantum system. Discretizing the energy continuum of these states allows for employing Wilson's numerical renormalization group approach without violating the boundary conditions by using a finite size system. We evolve the analytically known steady-state density operator for a non-interacting quantum-system at finite bias to the full interacting problem by the time-dependent numerical renormalization group after switching on the local charging energy. Using a newly developed algorithm for steady-state nonequilibrium Green functions, we can calculate the current I as function of bias voltage V for arbitrary temperature and magnetic field. A comparison with second-order and GW Kadanoff-Baym-Keldysh results shows excellent agreement for weak interaction strength U .
The numerical renormalization group (NRG) approach was developed to identify and quantify different equilibrium regimes of quantum impurity systems (QISs) with unprecedented accuracy by a tailored finite size representation. Out of equilibrium, the steady-state density operator is not of the Boltzmannian form but one that is determined by the imposed boundary conditions. We extend the NRG to the nonequilibrium setting by augmenting each Wilson site with a reservoir, whose coupling functions are calculated via a continuous fraction expansion in order to recover the continuum limit exactly. The nonequilibrium parameters such as a finite bias as well as a finite temperature gradient enters through the Bloch-Redfield tensor (BRT), whose zero eigenvector gives the steady-state density operator. We used the resulting open chain full density matrix (OC-FDM) approach with an effective single lead description to investigate the charge and spin transport through a quantum dot (QD) under finite bias and temperature gradient. The influence of lead asymmetry and an external magnetic field on the transport properties are also studied. For completeness, we have also investigated local properties of the QD, such as charge fluctuations and find excellent agreement with real-time quantum Monte Carlo (RT-QMC) data. The OC-FDM approach was able to explore Kondo energy scales as low as TK/D≈10−8T_K/D \approx 10^{-8}TK​/D≈10−8 in the non-equilibrium regime, as well as show convergence with the established equilibrium benchmarks, such as a quantitative agreement with full density matrix numerical renormalization group (FDM-NRG) and Fermi-liquid scaling at small bias and temperature. Owing to the effective single lead description, a single OC-FDM data point takes orders of magnitude less time on a standard laptop, compared to other state-of-the-art numerical methods.
A procedure based on the recently developed ``adaptive'' time-dependent density-matrix-renormalization-group (DMRG) technique is presented to calculate the zero temperature conductance of nanostructures, such as quantum dots (QDs) or molecular conductors, when represented by a small number of active levels. The leads are modeled using noninteracting tight-binding Hamiltonians. The ground state at time zero is calculated at zero bias. Then, a small bias is applied between the two leads, the wave function is DMRG evolved in time, and currents are measured as a function of time. Typically, the current is expected to present periodicities over long times, involving intermediate well-defined plateaus that resemble steady states. The conductance can be obtained from those steady-state-like currents. To test this approach, several cases of interacting and noninteracting systems have been studied. Our results show excellent agreement with exact results in the noninteracting case. More importantly, the technique also reproduces quantitatively well-established results for the conductance and local density of states in both the cases of one and two coupled interacting QDs. The technique also works at finite bias voltages, and it can be extended to include interactions in the leads.
We present a method for the calculation of dynamical correlation functions of quantum impurity systems out of equilibrium using Wilson’s numerical renormalization group (NRG). Our formulation is based on a complete basis set of the Wilson chain and embeds the recently derived algorithm for equilibrium spectral functions. Our method fulfils the spectral weight conserving sum-rule exactly by construction. A local Coulomb repulsion U >0 is switched on at t = 0, and the asymptotic steady-state spectral functions are obtained for various values of U as well as magnetic field strength H and temperature T . These benchmark tests show excellent agreement between the time-evolved and the directly calculated equilibrium NRG spectra for finite U . This method could be used for calculating steady-state non-equilibrium spectral functions at finite bias through interacting nanodevices.
The numerical renormalization group (NRG) is tailored to describe interacting impurity models in equilibrium, but it faces limitations for steady-state nonequilibrium, arising, e.g., due to an applied bias voltage. We show that these limitations can be overcome by describing the thermal leads using a thermofield approach, integrating out high energy modes using NRG, and then treating the nonequilibrium dynamics at low energies using a quench protocol, implemented using the time-dependent density matrix renormalization group. This yields quantitatively reliable results for the current (with errors ≲3%) down to the exponentially small energy scales characteristic of impurity models. We present results of benchmark quality for the temperature and magnetic field dependence of the zero-bias conductance peak for the single-impurity Anderson model.
The quantum transport through nanoscale junctions is governed by the charging energy UUU of the device. We employ the recently developed scattering-states numerical renormalization-group approach to open quantum systems to study nonequilibrium Green's functions and current-voltage characteristics of such junctions for small and intermediate values of UUU. We establish the accuracy of the approach by a comparison with diagrammatic Kadanoff-Baym-Keldysh results which become exact in the weak-coupling limit $U\ensuremath{\rightarrow}0$. We demonstrate the limits of the diagrammatic expansions at intermediate values of the charging energy. While the numerical renormalization-group approach correctly predicts only one single, universal low-energy scale at zero bias voltage, some diagrammatic expansions yield two different low-energy scales for the magnetic and the charge fluctuations. At large voltages, however, the self-consistent second Born as well as the GW approximation reproduce the scattering-states renormalization-group spectral functions for symmetric junctions while for asymmetric junctions the voltage-dependent redistribution of spectral weight differs significantly in the different approaches. The second-order perturbation theory does not capture the correct single-particle dynamics at large bias and violates current conservation for asymmetric junctions.