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arXiv:2503.14400

Nonequilibrium Statistics of Biased Kondo Resonance

Jong E. Han

Published Mar 18, 2025• 0 citations
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Abstract

Numerical renormalization group (NRG) is formulated for nonequilibrium steady-state by converting finite-lattice many-body eigenstates into scattering states. Extension of the full-density-matrix NRG for a biased Anderson impurity model, simplified by formulating with the original orbital basis as the Hamiltonian, enables detailed studies of the sub-Kondo spectral evolution in the zero-temperature limit, confirming the double-resonance structure at bias of the Kondo energy scale $T_K$. The distribution shows distinct multi-scale spectral features at energy $ω$ below the Kondo scale ($ω\lesssim T_K$) and near the bias ($ω\gtrsim V$), leading to the nonequilibrium temperature $T_{\rm loc}$ local to the Kondo dot scaling as $k_BT_{\rm loc}\approx V$ for $V\gg T_K$. The current-voltage relation in the low-temperature limit ($T\ll T_K$) deviates from the unitary limit as the bias exceeds the Kondo scale ($V/2\gtrsim T_K$) and reaches the current saturation regime.

DOI
10.48550/arxiv.2503.14400

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•Jan 1, 2006•0 citations
Numerical renormalization group (NRG) is formulated for nonequilibrium steady-state by converting finite-lattice many-body eigenstates into scattering states. Extension of the full-density-matrix NRG for a biased Anderson impurity model, simplified by formulating with the original orbital basis as the Hamiltonian, enables detailed studies of the sub-Kondo spectral evolution in the zero-temperature limit, confirming the double-resonance structure at bias of the Kondo energy scale TKT_KTK​. The distribution shows distinct multi-scale spectral features at energy ωωω below the Kondo scale (ω≲TKω\lesssim T_Kω≲TK​) and near the bias (ω≳Vω\gtrsim Vω≳V), leading to the nonequilibrium temperature TlocT_{\rm loc}Tloc​ local to the Kondo dot scaling as kBTloc≈Vk_BT_{\rm loc}\approx VkB​Tloc​≈V for V≫TKV\gg T_KV≫TK​. The current-voltage relation in the low-temperature limit (T≪TKT\ll T_KT≪TK​) deviates from the unitary limit as the bias exceeds the Kondo scale (V/2≳TKV/2\gtrsim T_KV/2≳TK​) and reaches the current saturation regime.
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 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.
Within the recently introduced auxiliary master equation approach it is possible to address steady state properties of strongly correlated impurity models, small molecules or clusters efficiently and with high accuracy. It is particularly suited for dynamical mean field theory in the nonequilibrium as well as in the equilibrium case. The method is based on the solution of an auxiliary open quantum system, which can be made quickly equivalent to the original impurity problem. In its first implementation a Krylov space method was employed. Here, we aim at extending the capabilities of the approach by adopting matrix product states for the solution of the corresponding auxiliary quantum master equation. This allows for a drastic increase in accuracy and permits us to access the Kondo regime for large values of the interaction. In particular, we investigate the nonequilibrium steady state of a single impurity Anderson model and focus on the spectral properties for temperatures T below the Kondo temperature T_K and for small bias voltages phi. For the two cases considered, with T=T_K/4 and T=T_K/10 we find a clear splitting of the Kondo resonance into a two-peak structure for phi close above T_K. In the equilibrium case (phi=0) and for T=T_K/4, the obtained spectral function essentially coincides with the one from numerical renormalization group.
We investigate the time evolution of the Kondo resonance in response to a quench by applying the time-dependent numerical renormalization group (TDNRG) approach to the Anderson impurity model in the strong correlation limit. For this purpose, we derive within the TDNRG approach a numerically tractable expression for the retarded two-time nonequilibrium Green function $G(t+{t}^{\ensuremath{'}},t)$, and its associated time-dependent spectral function, $A(\ensuremath{\omega},t)$, for times ttt both before and after the quench. Quenches from both mixed valence and Kondo correlated initial states to Kondo correlated final states are considered. For both cases, we find that the Kondo resonance in the zero temperature spectral function, a preformed version of which is evident at very short times $t\ensuremath{\rightarrow}{0}^{+}$, only fully develops at very long times $t\ensuremath{\gtrsim}1/{T}_{K}$, where TK{T}_{K}TK​ is the Kondo temperature of the final state. In contrast, the final state satellite peaks develop on a fast time scale $1/\mathrm{\ensuremath{\Gamma}}$ during the time interval $\ensuremath{-}1/\mathrm{\ensuremath{\Gamma}}\ensuremath{\lesssim}t\ensuremath{\lesssim}+1/\mathrm{\ensuremath{\Gamma}}$, where $\mathrm{\ensuremath{\Gamma}}$ is the hybridization strength. Initial and final state spectral functions are recovered in the limits $t\ensuremath{\rightarrow}\ensuremath{-}\ensuremath{\infty}$ and $t\ensuremath{\rightarrow}+\ensuremath{\infty}$, respectively. Our formulation of two-time nonequilibrium Green functions within the TDNRG approach provides a first step towards using this method as an impurity solver within nonequilibrium dynamical mean field theory.
We study equilibrium and nonequilibrium properties of the single-impurity Anderson model with a power-law pseudogap in the density of states. In equilibrium, the model is known to display a quantum phase transition from a generalized Kondo to a local moment phase. In the present work, we focus on the extension of these phases beyond equilibrium, i.e., under the influence of a bias voltage. Within the auxiliary master equation approach combined with a scheme based on matrix product states (MPS) we are able to directly address the current-carrying steady state. Starting with the equilibrium situation, we first corroborate our results by comparing to a direct numerical evaluation of ground-state spectral properties of the system by MPS. Here, a scheme to locate the phase boundary by extrapolating the power-law exponent of the self energy produces a very good agreement with previous results obtained by the numerical renormalization group. Our nonequilibrium study as a function of the applied bias voltage is then carried out for two points on either side of the phase boundary. In the Kondo regime the resonance in the spectral function is split as a function of the increasing bias voltage. The local moment regime, instead, displays a dip in the spectrum near the position of the chemical potentials. Similar features are observed in the corresponding self energies. The Kondo split peaks approximately obey a power-law behavior as a function of frequency whose exponents depend only slightly on voltage. Finally, the differential conductance in the Kondo regime shows a peculiar maximum at finite voltages, whose height, however, is below the accuracy level.
Correlations are a central ingredient of modern condensed matter physics. With the advent of mesoscopic physics, it became possible to study correlated systems in non-equilibrium situations, which can be reached by e.g. driving a constant current through a quantum dot. A basic question is how correlations on the one hand and a non-equilibrium current on the other hand influence each other. Here this interplay is studied for the model system of a quantum dot in the Kondo regime using the real time renormalization group (RTRG) method. This method is a functional renormalization group (RG) method allowing a non-perturbative description of correlated systems in non-equilibrium. For the Kondo quantum dot the method is generalized to the case of double vertices. The RTRG method not only provides equations for the calculation of the renormalized coupling between the quantum dot spin and the reservoir electrons, but also equations for the calculation of the non-equilibrium decoherence rate and the non-equilibrium current.The RG equations are derived to second order. This approximation is expected to be valid as long as the quantum dot does not enter the strong coupling regime, i.e. the effective coupling strength between the quantum dot spin and the electrons does not become too large. It is found that this is the case if the bias voltage applied to the dot or the temperature is much larger than the Kondo temperature.It is shown that the RG equations lead to coupling functions depending on the energy of the incident and the scattered electron. This dependence is simplified to the dependence on the average energy of the incident and the scattered electron in the weak coupling regime.A closer inspection of the RG equations for the couplings shows that they not only contain terms leading to a logarithmic increase of the coupling strength but also subleading terms which are unimportant in the weak coupling regime. The RG equations are solved analytically for the case where the subleading terms are neglected. It is found that the coupling functions develop resonances at energies associated with the chemical potentials of the reservoirs. The height of these resonances is determined by the decoherence rate. However, for bias voltages much larger than the Kondo temperature these resonances do not affect the conductance for a two terminal setup, so the conductance does not provide a measure for the decoherence rate in this case. It is found that the conductance for the two terminal setup is a universal function of voltage/Kondo temperature and temperature/Kondo temperature in the weak coupling regime. This function is calculated analytically in the limits of vanishing voltage or temperature. Furthermore, it is found that for zero temperature the decoherence rate is proportional to the non-equilibrium current flowing through the system. This supports the physical picture that a non-equilibrium current is associated with a decoherence rate, which cuts the logarithmic scaling of the coupling strength.Finally, the RG equations are solved numerically for zero temperature including the subleading corrections found before. As expected, the subleading corrections have no impact on the decoherence rate and the conductance in the weak coupling regime. On the other hand, it is found that they lead to strong deviations from the results of the analytic leading logarithmic approximation if the bias voltage approaches the Kondo temperature. Generally, it is found that the subleading corrections lead to a saturation of the decoherence rate and the conductance to some finite value. However, for the numerical solution a numerical regularization parameter has to be introduced. It turns out that the saturation value found depends on its value, so no statements on the precise value of the decoherence rate and the current can be made in this regime.