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The self-energy method for quantum impurity models expresses the correlation part of the self-energy in terms of the ratio of two Green's functions and allows for a more accurate calculation of equilibrium spectral functions than is possible directly from the one-particle Green's function [Bulla et al., J. Phys.: Condens. Matter 10, 8365 (1998)], for example, within the numerical renormalization group method. In addition, the self-energy itself is a central quantity required in the dynamical mean field theory of strongly correlated lattice models. Here, we show how to generalize the self-energy method to the time-dependent situation for the prototype model of strong correlations, the Anderson impurity model. We use the equation of motion method to obtain closed expressions for the local Green's function in terms of a time-dependent correlation self-energy, with the latter being given as a ratio of a one-particle time-dependent Green's function and a higher-order correlation function. We benchmark this self-energy approach to time-dependent spectral functions against the direct approach within the time-dependent numerical renormalization group method. The self-energy approach improves the accuracy of time-dependent spectral function calculations, and the closed-form expressions for the Green's function allow for a clear picture of the time-evolution of spectral features at the different characteristic time-scales. The self-energy approach is of potential interest also for other quantum impurity solvers for real-time evolution, including time-dependent density matrix renormalization group and continuous-time quantum Monte Carlo techniques., Comment: 13 pages and 6 figures

We investigate several definitions of the time-dependent spectral function $A(\omega,t)$ of the Anderson impurity model following a quench and within the time-dependent numerical renormalization group method. In terms of the two-time retarded Green function $G^r(t_1,t_2)$, the definitions differ in the choice of the time variable $t$ with respect to $t_1$ and/or $t_2$. In a previous study [Nghiem {\it et al.} Phys. Rev. Lett. 119, 156601 (2017)], we investigated the spectral function, obtained from the Fourier transform of ${\rm Im}[G^r(t_1,t_2)]$ w.r.t. the time difference $t'=t_1-t_2$, with $t=t_2$. Here, we derivie expressions for the retarded Green function for the choices $t=t_1$ and the average time $t=(t_1+t_2)/2$, within the TDNRG approach. We compare and contrast the resulting $A(\omega,t)$ for the different choices of time reference. Expressions for the lesser, greater and advanced Green functions are also derived within TDNRG for all choices of time reference. The average time lesser Green function $G^<(\omega,t)$ is particularly interesting, as it determines the time-dependent occupied density of states $N(\omega,t)=G^<(\omega,t)/(2\pi i)$, a quantity that determines the photoemission current in time-resolved pump-probe photoemission spectroscopy. We present calculations for $N(\omega,t)$ for the Anderson model following a quench, and discuss the resulting time evolution of the spectral features, such as the Kondo resonance and high-energy peaks. We also discuss the issue of thermalization at long times for $N(\omega,t)$. Finally, we use the results for $N(\omega,t)$ to calculate the time-resolved photoemission current for the Anderson model following a quench (acting as the pump) and study the different behaviors that can be observed for different resolution times of a Gaussian probe pulse., Comment: 22 pages, 15 figures

Signatures of the Kondo effect in the electrical conductance of strongly correlated quantum dots are well understood both experimentally and theoretically, while those in the thermopower have been the subject of recent interest. Here, we extend theoretical work [T. A. Costi, Phys. Rev. B {\bf 100}, 161106(R) (2019)] on the field-dependent thermopower of such systems, and carry out calculations in order to address a recent experiment on the field dependent thermoelectric response of Kondo-correlated quantum dots [A. Svilans {\em et al.,} Phys. Rev. Lett. {\bf 121}, 206801 (2018)]. In addition to the sign changes in the thermopower at temperatures $T_1(B)$ and $T_2(B)$ (present also for $B=0$) in the Kondo regime, an additional sign change was found [T. A. Costi, Phys. Rev. B {\bf 100}, 161106(R) (2019)] at a temperature $T_0(B)

Recent experiments have measured the signatures of the Kondo effect in the zero-field thermopower of strongly correlated quantum dots [Svilans {\em et al.,} Phys. Rev. Lett. {\bf 121}, 206801 (2018); Dutta {\em et al.,} Nano Lett. {\bf 19}, 506 (2019)]. They confirm the predicted Kondo-induced sign change in the thermopower, upon increasing the temperature through a gate-voltage dependent value $T_{1}\gtrsim T_{\rm K}$, where $T_{\rm K}$ is the Kondo temperature. Here, we use the numerical renormalization group (NRG) method to investigate the effect of a finite magnetic field $B$ on the thermopower of such quantum dots. We show that, for fields $B$ exceeding a gate-voltage dependent value $B_{0}$, an additional sign change takes place in the Kondo regime at a temperature $T_{0}(B\geq B_{0})>0$ with $T_0

We report on the first measurement of the Seebeck coefficient in a tunnel-contacted and gate-tunable individual single-quantum dot junction in the Kondo regime, fabricated using the electromigration technique. This fundamental thermoelectric parameter is obtained by directly monitoring the magnitude of the voltage induced in response to a temperature difference across the junction, while keeping a zero net tunneling current through the device. In contrast to bulk materials and single molecules probed in a scanning tunneling microscopy (STM) configuration, investigating the thermopower in nanoscale electronic transistors benefits from the electric tunability to showcase prominent quantum effects. Here, striking sign changes of the Seebeck coefficient are induced by varying the temperature, depending on the spin configuration in the quantum dot. The comparison with Numerical Renormalization Group (NRG) calculations demonstrate that the tunneling density of states is generically asymmetric around the Fermi level in the leads, both in the cotunneling and Kondo regimes.

We employ the functional renormalization group to study the effects of phonon-assisted tunneling on the nonequilibrium steady-state transport through a single level molecular quantum dot coupled to electronic leads. Within the framework of the spinless Anderson-Holstein model, we focus on small to intermediate electron-phonon couplings, and we explore the evolution from the adiabatic to the antiadiabatic limit and also from the low-temperature non-perturbative regime to the high temperature perturbative one. We identify the phononic signatures in the bias-voltage dependence of the electrical current and the differential conductance. Considering a temperature gradient between the electronic leads, we further investigate the interplay between the transport of charge and heat. Within the linear response regime, we compare the temperature dependence of various thermoelectric coefficients to our earlier results obtained within the numerical renormalization group [Phys.~Rev.~B {\bf 96}, 195156 (2017)]. Beyond the linear response regime, in the context of thermoelectric generators, we discuss the influence of molecular vibrations on the output power and the efficiency. We find that the molecular energy dissipation, which is inevitable in the presence of phonons, is significantly suppressed in the antiadiabatic limit resulting in the enhancement of the thermoelectric efficiency., Comment: 11 pages, 7 figures, Published version

We develop an alternative time-dependent numerical renormalization group (TDNRG) formalism for multiple quenches and implement it to study the response of a quantum impurity system to a general pulse. Within this approach, we reduce the contribution of the NRG approximation to numerical errors in the time evolution of observables by a formulation that avoids the use of the generalized overlap matrix elements in our previous multiple-quench TDNRG formalism [Nghiem {\em et al.,} Phys. Rev. B {\bf 89}, 075118 (2014); Phys. Rev. B {\bf 90}, 035129 (2014)]. We demonstrate that the formalism yields a smaller cumulative error in the trace of the projected density matrix as a function of time and a smaller discontinuity of local observables between quenches than in our previous approach. Moreover, by increasing the switch-on time, the time between the first and last quench of the discretized pulse, the long-time limit of observables systematically converges to its expected value in the final state, i.e., the more adiabatic the switching, the more accurately is the long-time limit recovered. The present formalism can be straightforwardly extended to infinite switch-on times. We show that this yields highly accurate results for the long-time limit of both thermodynamic observables and spectral functions, and overcomes the significant errors within the single quench formalism [Anders {\em et al.}, Phys. Rev. Lett. {\bf 95}, 196801 (2005); Nghiem {\em et al.}, Phys. Rev. Lett. {\bf 119}, 156601 (2017)]. This improvement provides a first step towards an accurate description of nonequilibrium steady states of quantum impurity systems, e.g., within the scattering states NRG approach [Anders, Phys. Rev. Lett. {\bf 101}, 066804 (2008)]., Comment: 15 pages and 10 figures; Additional figures and references added; typos fixed; references fixed

We investigate the effect of vibrational degrees of freedom on the linear thermoelectric transport through a single-level quantum dot described by the spinless Anderson-Holstein impurity model. To study the effects of strong electron-phonon coupling, we use the nonperturbative numerical renormalization group approach. We also compare our results, at weak to intermediate coupling, with those obtained by employing the functional renormalization group method, finding good agreement in this parameter regime. When applying a gate voltage at finite temperatures, the inelastic scattering processes, induced by phonon-assisted tunneling, result in an interesting interplay between electrical and thermal transport. We explore different parameter regimes and identify situations for which the thermoelectric power as well as the dimensionless figure of merit are significantly enhanced via a Mahan-Sofo type of mechanism. We show, in particular, that this occurs at strong electron-phonon coupling and in the antiadiabatic regime., Comment: 14 pages, 8 figures, Published version

We investigate the spinless Anderson-Holstein model routinely employed to describe the basic physics of phonon-assisted tunneling in molecular devices. Our focus is on small to intermediate electron-phonon coupling; we complement a recent strong coupling study [Phys.~Rev.~B {87}, 075319 (2013)]. The entire crossover from the antiadiabatic regime to the adiabatic one is considered. Our analysis using the essentially analytical functional renormalization group approach backed-up by numerical renormalization group calculations goes beyond lowest order perturbation theory in the electron-phonon coupling. In particular, we provide an analytic expression for the effective tunneling coupling at particle-hole symmetry valid for all ratios of the bare tunnel coupling and the phonon frequency. It contains the exponential polaronic as well as the power-law renormalization; the latter can be traced back to x-ray edge-like physics. In the antiadiabatic and the adiabatic limit this expression agrees with the known ones obtained by mapping to an effective interacting resonant level model and lowest order perturbation theory, respectively. Away from particle-hole symmetry, we discuss and compare results from several approaches for the zero temperature electrical conductance of the model., Comment: 11 pages, 6 figures, Published version

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 TDNRG a numerically tractable expression for the retarded two-time nonequilibrium Green function $G(t+t',t)$, and its associated time-dependent spectral function, $A(\omega,t)$, for times $t$ 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 $t\to 0^{+}$, only fully develops at very long times $t\gtrsim 1/T_{\rm K}$, where $T_{\rm K}$ is the Kondo temperature of the final state. In contrast, the final state satellite peaks develop on a fast time scale $1/\Gamma$ during the time interval $-1/\Gamma \lesssim t \lesssim +1/\Gamma$, where $\Gamma$ is the hybridization strength. Initial and final state spectral functions are recovered in the limits $t\rightarrow -\infty$ and $t\rightarrow +\infty$, respectively. Our formulation of two-time nonequilibrium Green functions within TDNRG provides a first step towards using this method as an impurity solver within nonequilibrium dynamical mean field theory., Comment: 6 pages, 4 figures, the sum-rule problem at negative times in the first version is fixed, and supplementary material is added

We investigate the thermodynamics and transient dynamics of the (unbiased) Ohmic two-state system by exploiting the equivalence of this model to the interacting resonant level model. For the thermodynamics, we show, by using the numerical renormalization group (NRG) method, how the universal specific heat and susceptibility curves evolve with increasing dissipation strength, $\alpha$, from those of an isolated two-level system at vanishingly small dissipation strength, with the characteristic activated-like behavior in this limit, to those of the isotropic Kondo model in the limit $\alpha\to 1^{-}$. For the transient dynamics of the two-level system, $P(t)=\langle \sigma_{z}(t)\rangle$, with initial-state preparation $P(t\leq0)=+1$, we apply the time-dependent extension of the NRG (TDNRG) to the interacting resonant level model, and compare the results obtained with those from the noninteracting-blip approximation (NIBA), the functional renormalization group (FRG), and the time-dependent density matrix renormalization group (TD-DMRG). We demonstrate excellent agreement on short to intermediate time scales between TDNRG and TD-DMRG for $0\lesssim\alpha \lesssim 0.9$ for $P(t)$, and between TDNRG and FRG in the vicinity of $\alpha=1/2$. Furthermore, we quantify the error in the NIBA for a range of $\alpha$, finding significant errors in the latter even for $0.1\leq \alpha\leq 0.4$. We also briefly discuss why the long-time errors in the present formulation of the TDNRG prevents an investigation of the crossover between coherent and incoherent dynamics. Our results for $P(t)$ at short to intermediate times could act as useful benchmarks for the development of new techniques to simulate the transient dynamics of spin-boson problems., Comment: 27 pages, 22 figures; published version

The time-dependent numerical renormalization group method (TDNRG) [Anders et al., Phys. Rev. Lett. {\bf 95}, 196801 (2005)] was recently generalized to multiple quenches and arbitrary finite temperatures [Nghiem et al., Phys. Rev. B {\bf 89}, 075118 (2014)] by using the full density matrix approach [Weichselbaum et al., Phys. Rev. Lett. {\bf 99}, 076402 (2007)]. In this paper, we numerically implement this formalism to study the response of a quantum impurity system to a general pulse and periodic driving which are approximated by a sufficient number of quenches. We show how the NRG approximation affects the trace of the projected density matrices and the continuity of the time-evolution of a local observable. For the general pulse case, the local observable in the long-time limit exhibits a dependence on the switch-on time, the time interval between the first and last quenches, as well as on the pulse shape. In particular, the long-time limit is improved for longer switch-on times and smoother pulses. This lends support to our earlier suggestion that the long-time limit of observables can be improved by replacing a sudden large quench by a sequence of smaller ones acting over a finite time-interval: longer switch-on times and smoother pulses, i.e., increased adiabaticity, favor relaxation of the system to its correct thermodynamic long-time limit. For the case of periodic driving, we compare the TDNRG results to exact analytic ones for the non-interacting resonant level model, finding better agreement at short to intermediate time scales in the case of smoother driving. Finally, we demonstrate the validity of the multiple-quench TDNRG formalism for arbitrary temperatures by studying the time-evolution of the occupation number in the Anderson impurity model in response to a periodic switching of the local level from the mixed valence to the Kondo regime at finite temperatures., Comment: 12 pages and 8 figures

The time-dependent numerical renormalization group (td-NRG) [Anders et al. Phys. Rev. Lett. {\bf 95}, 196801 (2006)] offers the prospect of investigating in a non-perturbative manner the time-dependence of local observables of interacting quantum impurity models at all time scales following a quantum quench. We present a generalization of this method to arbitrary finite temperature by making use of the full density matrix [Weichselbaum et al. Phys. Rev. Lett. {\bf 99}, 076402 (2007)]. We show that all terms in the projected density matrix $\rho^{i\to f} = \rho^{++} + \rho^{--} + \rho^{+-}+\rho^{-+}$ in the time-evolution of a local observable may be evaluated in closed form, with $\rho^{+-}=\rho^{-+}=0$. The expression for $\rho^{--}$ is shown to be finite at finite temperature, becoming negligible only in the limit of vanishing temperatures. We prove that this approach recovers the short-time limit for the expectation value of a local observable exactly at arbitrary temperatures. In contrast, the corresponding long-time limit is only recovered exactly in the limit $\Lambda\rightarrow 1^{+}$. This limit is impractical within NRG. We suggest how to overcome this problem by noting that the long-time limit becomes increasingly more accurate on reducing the size of the quantum quench. This suggests an improved generalized td-NRG approach in which the system is time-evolved between the initial and final states via a sequence of small quantum quenches within a finite time interval instead of a single large quantum quench. The formalism for this is provided, generalizing the td-NRG to multiple quantum quenches, periodic switching, and general pulses. This formalism, like our finite temperature generalization of the single-quench case, rests only on the NRG approximation. The results are illustrated by application to the Anderson impurity model., Comment: 22 pages, 13 figures

We consider iron impurities in the noble metals gold and silver and compare experimental data for the resistivity and decoherence rate to numerical renormalization group results. By exploiting non-Abelian symmetries we show improved numerical data for both quantities as compared to previous calculations [Costi et al., Phys. Rev. Lett. 102, 056802 (2009)], using the discarded weight as criterion to reliably judge the quality of convergence of the numerical data. In addition we also carry out finite-temperature calculations for the magnetoresistivity of fully screened Kondo models with S = 1/2, 1 and 3/2, and compare the results with available measurements for iron in silver, finding excellent agreement between theory and experiment for the spin-3/2 three-channel Kondo model. This lends additional support to the conclusion of Costi et al. that the latter model provides a good effective description of the Kondo physics of iron impurities in gold and silver., Comment: 11 pages, 6 figures, published version

We investigate the thermoelectric properties of PbTe doped with a small concentration $x$ of Tl impurities acting as acceptors and described by Anderson impurities with negative on-site (effective) interaction. The resulting charge Kondo effect naturally accounts for a number of the low temperature anomalies in this system, including the unusual doping dependence of the carrier concentration, the Fermi level pinning and the self-compensation effect. The Kondo anomalies in the low temperature resistivity at temperatures $T\leq 10\, {\rm K}$ and the $x$-dependence of the residual resistivity are also in good agreement with experiment. Our model also captures the qualitative aspects of the thermopower at higher temperatures $T>300\, {\rm K}$ for high dopings ($x>0.6%$) where transport is expected to be largely dominated by carriers in the heavy hole band of PbTe., Comment: chapter contributed to 'New Materials for Thermoelectric Applications: Theory and Experiment' Springer Series: NATO Science for Peace and Security Series - B: Physics and Biophysics, pp. 67-80, ed. Veljko Zlati\'c, and Alex Hewson (Editor). ISBN: 978-94-007-4983-2 (2013)

The low temperature electrical conductance through correlated quantum dots provides a sensitive probe of the physics (e.g., of Fermi-liquid vs non-Fermi-liquid behavior) of such systems. Here, we investigate the role of level asymmetry (gate voltage) and local Coulomb repulsion (charging energy) on the low temperature and low field scaling properties of the linear conductance of a quantum dot described by the single level Anderson impurity model. We use the numerical renormalization group to quantify the regime of gate voltages and charging energies where universal Kondo scaling may be observed and also quantify the deviations from this universal behavior with increasing gate voltage away from the Kondo regime and with decreasing charging energy. We also compare our results with those from a recently developed method for linear and non-linear transport, which is based on renormalized perturbation theory using dual fermions, finding excellent agreement at particle-hole symmetry and for all charging energies and reasonable agreement at small finite level asymmetry. Our results could be a useful guide for detailed experiments on conductance scaling in semiconductor and molecular quantum dots exhibiting the Kondo effect., Comment: 15 pages, 8 figures

Recent developments in the numerical renormalization group (NRG) allow the construction of the full density matrix (FDM) of quantum impurity models (see A. Weichselbaum and J. von Delft) by using the completeness of the eliminated states introduced by F. B. Anders and A. Schiller (2005). While these developments prove particularly useful in the calculation of transient response and finite temperature Green's functions of quantum impurity models, they may also be used to calculate thermodynamic properties. In this paper, we assess the FDM approach to thermodynamic properties by applying it to the Anderson impurity model. We compare the results for the susceptibility and specific heat to both the conventional approach within NRG and to exact Bethe ansatz results. We also point out a subtlety in the calculation of the susceptibility (in a uniform field) within the FDM approach. Finally, we show numerically that for the Anderson model, the susceptibilities in response to a local and a uniform magnetic field coincide in the wide-band limit, in accordance with the Clogston-Anderson compensation theorem., Comment: 9 pages, 8 figures, published version

We introduce a method to obtain the specific heat of quantum impurity models via a direct calculation of the impurity internal energy requiring only the evaluation of local quantities within a single numerical renormalization group (NRG) calculation for the total system. For the Anderson impurity model, we show that the impurity internal energy can be expressed as a sum of purely local static correlation functions and a term that involves also the impurity Green function. The temperature dependence of the latter can be neglected in many cases, thereby allowing the impurity specific heat, $C_{\rm imp}$, to be calculated accurately from local static correlation functions; specifically via $C_{\rm imp}=\frac{\partial E_{\rm ionic}}{\partial T} + 1/2\frac{\partial E_{\rm hyb}}{\partial T}$, where $E_{\rm ionic}$ and $E_{\rm hyb}$ are the energies of the (embedded) impurity and the hybridization energy, respectively. The term involving the Green function can also be evaluated in cases where its temperature dependence is non-negligible, adding an extra term to $C_{\rm imp}$. For the non-degenerate Anderson impurity model, we show by comparison with exact Bethe ansatz calculations that the results recover accurately both the Kondo induced peak in the specific heat at low temperatures as well as the high temperature peak due to the resonant level. The approach applies to multiorbital and multichannel Anderson impurity models with arbitrary local Coulomb interactions. An application to the Ohmic two state system and the anisotropic Kondo model is also given, with comparisons to Bethe ansatz calculations. The new approach could also be of interest within other impurity solvers, e.g., within quantum Monte Carlo techniques., Comment: 16 pages, 15 figures, published version

We investigate the properties of PbTe doped with a small concentration $x$ of Tl impurities acting as acceptors and described by Anderson impurities with negative onsite correlation energy. We use the numerical renormalization group method to show that the resulting charge Kondo effect naturally accounts for the unusual low temperature and doping dependence of normal state properties, including the self-compensation effect in the carrier density and the non-magnetic Kondo anomaly in the resistivity. These are found to be in good qualitative agreement with experiment. Our results for the Tl s-electron spectral function provide a new interpretation of point contact data., Comment: 5 pages, 3 figures; published version

The transport coefficients of the Anderson model require knowledge of both the temperature and frequency dependence of the single--particle spectral densities and consequently have proven difficult quantities to calculate. Here we show how these quantities can be calculated via an extension of Wilson's numerical renormalization group method. Accurate results are obtained in all parameter regimes and for the full range of temperatures of interest ranging from the high temperature perturbative regime $T>>T_{K}$, through the cross--over region $T\approx T_{K}$, and into the low temperature strong coupling regime $T<

We investigate with the aid of numerical renormalization group techniques the thermoelectric properties of a molecular quantum dot described by the negative-U Anderson model. We show that the charge Kondo effect provides a mechanism for enhanced thermoelectric power via a correlation induced asymmetry in the spectral function close to the Fermi level. We show that this effect results in a dramatic enhancement of the Kondo induced peak in the thermopower of negative-U systems with Seebeck coefficients exceeding 50$\mu V/K$ over a wide range of gate voltages., Comment: 4 pages, 4 figures; published version

We investigate thermoelectric properties of correlated quantum dots and molecules, described by a single level Anderson model coupled to conduction electron leads, by using Wilson's numerical renormalization group method. In the Kondo regime, the thermopower, $S(T)$, exhibits two sign changes, at temperatures $T=T_{1}$ and $T=T_{2}>T_{1}$. We find that $T_{2}$ is of order the level width $\Gamma$ and $T_{1}> T_{p}\approx T_{K}$, where $T_{p}$ is the position of the Kondo induced peak in the thermopower and $T_{K}$ is the Kondo scale. No sign change is found outside the Kondo regime, or, for weak correlations, making a sign change in $S(T)$ a particularly sensitive signature of strong correlations and Kondo physics. For molecules, we investigate the effect of screening by conduction electrons on the thermoelectric transport. We find that a large screening interaction enhances the figure of merit in the Kondo and mixed valence regimes., Comment: 4 pages, 3 figures; to appear in the Proceedings of the International Conference on Strongly Correlated Electron Systems, Santa Fe 2010; revised version: typos corrected and references updated

The ability to make electrical contact to single molecules creates opportunities to examine fundamental processes governing electron flow on the smallest possible length scales. We report experiments in which we controllably stretch individual cobalt complexes having spin S = 1, while simultaneously measuring current flow through the molecule. The molecule's spin states and magnetic anisotropy were manipulated in the absence of a magnetic field by modification of the molecular symmetry. This control enabled quantitative studies of the underscreened Kondo effect, in which conduction electrons only partially compensate the molecular spin. Our findings demonstrate a mechanism of spin control in single-molecule devices and establish that they can serve as model systems for making precision tests of correlated-electron theories., Comment: main text: 5 pages, 4 figures; supporting information attached; to appear in Science.

The thermoelectric properties of strongly correlated quantum dots, described by a single level Anderson model coupled to conduction electron leads, is investigated using Wilson's numerical renormalization group method. We calculate the electronic contribution, $K_{\rm e}$, to the thermal conductance, the thermopower, $S$, and the electrical conductance, $G$, of a quantum dot as a function of both temperature, $T$, and gate voltage, ${\rm v}_g$, for strong, intermediate and weak Coulomb correlations, $U$, on the dot. For strong correlations and in the Kondo regime, we find that the thermopower exhibits two sign changes, at temperatures $T_{1}({\rm v}_g)$ and $T_{2}({\rm v}_g)$ with $T_{1}< T_{2}$. Such sign changes in $S(T)$ are particularly sensitive signatures of strong correlations and Kondo physics. The relevance of this to recent thermopower measurements of Kondo correlated quantum dots is discussed. We discuss the figure of merit, power factor and the degree of violation of the Wiedemann-Franz law in quantum dots. The extent of temperature scaling in the thermopower and thermal conductance of quantum dots in the Kondo regime is also assessed., Comment: 21 pages, 12 figures; published version

We exploit the decoherence of electrons due to magnetic impurities, studied via weak localization, to resolve a longstanding question concerning the classic Kondo systems of Fe impurities in the noble metals gold and silver: which Kondo-type model yields a realistic description of the relevant multiple bands, spin and orbital degrees of freedom? Previous studies suggest a fully screened spin $S$ Kondo model, but the value of $S$ remained ambiguous. We perform density functional theory calculations that suggest $S = 3/2$. We also compare previous and new measurements of both the resistivity and decoherence rate in quasi 1-dimensional wires to numerical renormalization group predictions for $S=1/2,1$ and 3/2, finding excellent agreement for $S=3/2$., Comment: 4 pages, 4 figures, shortened for PRL

The fermionic Hubbard model plays a fundamental role in the description of strongly correlated materials. Here we report on the realization of this Hamiltonian using a repulsively interacting spin mixture of ultracold $^{40}$K atoms in a 3D optical lattice. We have implemented a new method to directly measure the compressibility of the quantum gas in the trap using in-situ imaging and independent control of external confinement and lattice depth. Together with a comparison to ab-initio Dynamical Mean Field Theory calculations, we show how the system evolves for increasing confinement from a compressible dilute metal over a strongly-interacting Fermi liquid into a band insulating state. For strong interactions, we find evidence for an emergent incompressible Mott insulating phase., Comment: 21 pages, 5 figures and additional supporting material

We consider a heterostructure of a metal and a paramagnetic Mott insulator using an adaptation of dynamical mean field theory to describe inhomogeneous systems. The metal can penetrate into the insulator via the Kondo effect. We investigate the scaling properties of the metal-insulator interface close to the critical point of the Mott insulator. At criticality, the quasiparticle weight decays as 1/x^2 with distance x from the metal within our mean field theory. Our numerical results (using the numerical renormalization group as an impurity solver) show that the prefactor of this power law is extremely small., Comment: 4 pages, 3 figures

We study theoretically the Mott metal-insulator transition for a system of fermionic atoms confined in a three-dimensional optical lattice and a harmonic trap. We describe an inhomogeneous system of several thousand sites using an adaptation of dynamical mean field theory solved efficiently with the numerical renormalization group method. Above a critical value of the on-site interaction, a Mott-insulating phase appears in the system. We investigate signatures of the Mott phase in the density profile and in time-of-flight experiments., Comment: 4 pages and 5 figures

The interaction between itinerant and Mott localized electronic states in strongly correlated materials is studied within dynamical mean field theory in combination with the numerical renormalization group method. A novel nonmagnetic zero temperature quantum phase transition is found in the bad-metallic orbital-selective Mott phase of the two-band Hubbard model, for values of the Hund's exchange which are relevant to typical transition metal oxides., Comment: 4 pages, 4 eps figures, revised version, to appear in Phys. Rev. Lett

We investigate the dephasing rate, 1/tau_phi, of weakly disordered electrons due to scattering from diluted dynamical impurities. Our previous result for the weak-localization dephasing rate is generalized from diluted Kondo impurities to arbitrary dynamical defects with typical energy transfer larger than 1/tau_phi. For magnetic impurities, we study the influence of magnetic fields on the dephasing of Aharonov-Bohm oscillations and universal conductance fluctuations both analytically and using the numerical renormalization group. These results are compared to recent experiments., Comment: 11 pages, 13 figures; version accepted by Phys. Rev. B

We present phase coherence time measurements in quasi-one-dimensional Ag wires doped with Fe Kondo impurities of different concentrations $n_s$. Due to the relatively high Kondo temperature $T_{K}\approx 4.3K$ of this system, we are able to explore a temperature range from above $T_{K}$ down to below $0.01 T_{K}$. We show that the magnetic contribution to the dephasing rate $\gamma_m$ per impurity is described by a single, universal curve when plotted as a function of $(T/T_K)$. For $T>0.1 T_K$, the dephasing rate is remarkably well described by recent numerical results for spin $S=1/2$ impurities. At lower temperature, we observe deviations from this theory. Based on a comparison with theoretical calculations for $S>1/2$, we discuss possible explanations for the observed deviations., Comment: 4 pages, 3 figures, submitted to Phys. Rev. Lett

The two-band Hubbard model involving subbands of different widths is investigated via finite-temperature exact diagonalization (ED) and dynamical mean field theory (DMFT). In contrast to the quantum Monte Carlo (QMC) method which at low temperatures includes only Ising-like exchange interactions to avoid sign problems, ED permits a treatment of Hund's exchange and other onsite Coulomb interactions on the same footing. The role of finite-size effects caused by the limited number of bath levels in this scheme is studied by analyzing the low-frequency behavior of the subband self-energies as a function of temperature, and by comparing with numerical renormalization group (NRG) results for an effective one-band model. For half-filled, non-hybridizing bands, the metallic and insulating phases are separated by an intermediate mixed phase with an insulating narrow and a bad-metallic wide subband. The wide band in this phase exhibits different degrees of non-Fermi-liquid behavior, depending on the treatment of exchange interactions. Whereas for complete Hund's coupling, infinite lifetime is found at the Fermi level, in the absence of spin-flip and pair-exchange, this lifetime becomes finite. Excellent agreement is obtained both with new NRG and previous QMC/DMFT calculations. These results suggest that-finite temperature ED/DMFT might be a useful scheme for realistic multi-band materials., Comment: 15 pages, 17 figures

We calculate the dephasing rate due to magnetic impurities in a weakly disordered metal as measured in a weak localization experiment. If the density n_S of magnetic impurities is sufficiently low, the dephasing rate 1/tau_phi is a universal function, 1/tau_phi = (n_S/nu) f(T/T_K), where T_K is the Kondo temperature and nu the density of states. We show that inelastic vertex corrections with a typical energy transfer Delta E are suppressed by powers of 1/(tau_phi Delta E) proportional to n_S. Therefore the dephasing rate can be calculated from the inelastic cross section proportional to pi nu Im T- |pi nu T|^2, where T is the T-matrix which is evaluated numerically exactly using the numerical renormalization group., Comment: 4 pages, 3 figures; minor modifications, version accepted by PRL

Strongly correlated metals close to the Mott transition display unusual transport regimes, together with large spectral weight transfers in optics and photoemission. We briefly review the theoretical understanding of these effects, based on the dynamical mean-field theory, and emphasize the key role played by the two energy scales associated with quasiparticle coherence scale and with the Mott gap. Recent experimental results on two-dimensional organic compounds and transition metal oxides are considered in this perspective. The liquid-gas critical behaviour at the Mott critical endpoint is also discussed. Transport calculations using the numerical renormalization group are presented., Comment: Review article. 9 pages, 5 figures. Proceedings of the Vth International Conference on Crystalline Organic Metals, Superconductors and Magnets (ISCOM 2003)

The quantitative description of the quantum entanglement between a qubit and its environment is considered. Specifically, for the ground state of the spin-boson model, the entropy of entanglement of the spin is calculated as a function of $\alpha$, the strength of the ohmic coupling to the environment, and $\epsilon$, the level asymmetry. This is done by a numerical renormalization group treatment of the related anisotropic Kondo model. For $\epsilon=0$, the entanglement increases monotonically with $\alpha$, until it becomes maximal for $\alpha \lim 1^-$. For fixed $\epsilon>0$, the entanglement is a maximum as a function of $\alpha$ for a value, $\alpha = \alpha_M < 1$., Comment: 4 pages, 3 figures. Shortened version restricted to groundstate entanglement

We have performed in-plane transport measurements on the two-dimensional organic salt $\kappa$-(BEDT-TTF)$_{2}$Cu[N(CN)$_{2}$]Cl. A variable (gas) pressure technique allows for a detailed study of the changes in conductivity through the insulator-to-metal transition. We identify four different transport regimes as a function of pressure and temperature (corresponding to insulating, semi-conducting, ''bad metal'', and strongly correlated Fermi liquid behaviours). Marked hysteresis is found in the transition region, which displays complex physics that we attribute to strong spatial inhomogeneities. Away from the critical region, good agreement is found with a dynamical mean-field calculation of transport properties using the numerical renormalization group technique., Comment: 4 pages, 6 figures

Using a recently developed perturbative renormalization group (RG) scheme, we calculate analytically the spectral function of a Kondo impurity for either large frequencies w or large magnetic field B and arbitrary frequencies. For large w >> max[B,T_K] the spectral function decays as 1/ln^2[ w/T_K ] with prefactors which depend on the magnetization. The spin-resolved spectral function displays a pronounced peak at w=B with a characteristic asymmetry. In a detailed comparison with results from numerical renormalization group (NRG) and bare perturbation theory in next-to-leading logarithmic order, we show that our perturbative RG scheme is controlled by the small parameter 1/ln[ max(w,B)/T_K]. Furthermore, we assess the ability of the NRG to resolve structures at finite frequencies., Comment: 8 pages, version published in PRB, minor changes

We study electronic transport through a strongly interacting quantum dot by using the finite temperature extension of Wilson's numerical renormalization group (NRG) method. This allows the linear conductance to be calculated at all temperatures and in particular at very low temperature where quantum fluctuations and the Kondo effect strongly modify the transport. The quantum dot investigated has one active level for transport and is modeled by an Anderson impurity model attached to left and right electron reservoirs. The predictions for the linear conductance are compared to available experimental data for quantum dots in heterostructures. The spin-resolved conductance is calculated as a function of gate voltage, temperature and magnetic field strength and the spin-filtering properties of quantum dots in a magnetic field are described., Comment: 9 pages, 8 eps figures, proceedings paper for 2nd Hvar workshop on Concepts in Correlated Electrons

By combining the results of muon spin rotation and inelastic neutron scattering in the heavy fermion compounds Ce1-xLaxAl3 (0.0 <= x <= 0.2), we show that static magnetic correlations are suppressed above a characteristic temperature, T*, by electronic dissipation rather than by thermal disorder. Below T*, an energy gap opens in the single-ion magnetic response in agreement with the predictions of the Anisotropic Kondo Model. Scaling arguments suggest that similar behavior may underlie the "hidden order" in URu2Si2., Comment: RevTeX4 4 pages + 3 figures

We construct and solve numerically the thermodynamic Bethe Ansatz equations for the spin-anisotropic two-channel Kondo model in arbitrary external field $h$. At high temperatures the specific heat and the susceptibility show power law dependence. For $h \to 0$ and at temperatures below the Kondo temperature $T_K$ a two-channel Kondo effect develops characterized by a Wilson ratio 8/3, and a logarithmic divergence of the susceptibility and the linear specific heat coefficient. Finite magnetic field, $h>0$ drives the system to a Fermi liquid fixed point with an unusual Wilson ratio which depends sensitively on $h$., Comment: 10 pages, 7 eps figures, REVTeX

We solve the $S=1/2$ Kondo lattice model within the dynamical mean field theory. Detailed predictions are made for the dependence of the lattice Kondo resonance and the conduction electron spectral density on temperature and band filling $n_{c}$. Two low-energy scales are identified in the spectra: a renormalized hybridization pseudogap scale $T^{*}$, which correlates with the single-ion Kondo scale, and a lattice Kondo scale $T_{0} < T^{*}$, which acts as the Fermi-liquid coherence scale. The lattice Kondo resonance is split into a main branch, which is pinned at the Fermi level, and whose width is set by $T_{0}$, and an upper branch at $\omega\approx T^{*}$. The weight of the upper branch decreases rapidly away from $n_{c}=1$ and vanishes for $n_{c}\lesssim 0.7$. In contrast, the pseudogap in the conduction electron spectral density persists for all $n_{c}$. On increasing temperature, the lattice Kondo resonance at the Fermi level vanishes on a temperature scale of order $10 T_{0}$, as in impurity model calculations. In contrast to impurity model spectra, however, the position of the lattice Kondo resonance depends strongly on temperature, particularly close to the Kondo insulating state. The results are used to make predictions on the temperature dependence of the low-energy photoemission and inverse photoemission spectra of metallic heavy fermions and doped Kondo insulators. We compare our results with available high-resolution measurements on YbInCu$_4$ and YbAgCu$_4$. The loss in intensity with increasing temperature, and the asymmetric lineshape of the low-energy spectra are well accounted for by our model. More detailed agreement with experiment would require including the $f$-orbital degeneracy and crystal-field excited states., Comment: 32 pages, 15 EPS figures, published JLTP version; a few references corrected

We study the effect of a magnetic field on the conductance through a strongly interacting quantum dot by using the finite temperature extension of Wilson's numerical renormalization group method to dynamical quantities. The quantum dot has one active level for transport and is modelled by an Anderson impurity attached to left and right electron reservoirs. Detailed predictions are made for the linear conductance and the spin-resolved conductance as a function of gate voltage, temperature and magnetic field strength. A strongly coupled quantum dot in a magnetic field acts as a spin filter which can be tuned by varying the gate voltage. The largest spin-filtering effect is found in the range of gate voltages corresponding to the mixed valence regime of the Anderson impurity model., Comment: Revised version, to appear in PRB, 4 pages, 4 figures

Wilson's numerical renormalization group (NRG) method for the calculation of dynamic properties of impurity models is generalized to investigate the effective impurity model of the dynamical mean field theory at finite temperatures. We calculate the spectral function and self-energy for the Hubbard model on a Bethe lattice with infinite coordination number directly on the real frequency axis and investigate the phase diagram for the Mott-Hubbard metal-insulator transition. While for TT_c there is a smooth crossover from metallic-like to insulating-like solutions., Comment: 10 pages, 9 eps-figures

The effect of a magnetic field on the spectral density of a $\rm{S=1/2}$ Kondo impurity is investigated at zero and finite temperatures by using Wilson's numerical renormalization group method. A splitting of the total spectral density is found for fields larger than a critical value $H_{c}(T=0)\approx 0.5 T_{K}$, where $T_{K}$ is the Kondo scale. The splitting correlates with a peak in the magnetoresistivity of dilute magnetic alloys which we calculate and compare with the experiments on $\rm{Ce_{x}La_{1-x}Al_{2}}, x=0.0063$. The linear magnetoconductance of quantum dots exhibiting the Kondo effect is also calculated., Comment: 4 pages, 4 eps figures

The thermodynamics of the dissipative two-state system is calculated exactly for all temperatures and level asymmetries for the case of Ohmic dissipation. We exploit the equivalence of the two-state system to the anisotropic Kondo model and extract the thermodynamics of the former by solving the thermodynamic Bethe Ansatz equations of the latter. The universal scaling functions for the specific heat $C_{\alpha}(T)$ and static dielectric susceptibility $\chi_{\alpha}(T)$ are extracted for all dissipation strengths $0<\alpha<1$ for both symmetric and asymmetric two-state systems. The logarithmic corrections to these quantities at high temperatures are found in the Kondo limit $\alpha\to 1^{-}$, whereas for $\alpha< 1$ we find the expected power law temperature dependences with the powers being functions of the dissipative coupling $\alpha$. The low temperature behaviour is always that of a Fermi liquid., Comment: 24 pages, 32 PS figures. Typos corrected, final version

Scaling and universality in the Ohmic two-state system is investigated by exploiting the equivalence of this model to the anisotropic Kondo model. For the Ohmic two-state system, we find universal scaling functions for the specific heat, $C_{\alpha}(T)$, static susceptibility, $\chi_{\alpha}(T)$, and spin relaxation function $S_{\alpha}(\omega)$ depending on the reduced temperature $T/\Delta_{r}$ (frequency $\omega/\Delta_{r}$), with $\Delta_{r}$ the renormalized tunneling frequency, and uniquely specified by the dissipation strength $\alpha$ ($0<\alpha<1$). The scaling functions can be used to extract $\alpha$ and $\Delta_{r}$ in experimental realizations., Comment: 5 pages (LaTeX), 4 EPS figures. Minor changes, typos corrected, journal reference added

We present a technique for calculating non-equilibrium Green functions for impurity systems with local interactions. We use an analogy to the calculation of response functions in the x-ray problem.The initial state and the final state problems, which correspond to the situations before and after the disturbance (an electric or magnetic field, for example) is suddenly switched on, are solved with the aid of Wilson's momentum shell renormalization group. The method is illustrated by calculating the non-equilibrium dynamics of the ohmic two-state problem., Comment: 7 pages, 2 figures

We show that the presence of Fermi or non-Fermi liquid behavior in the SU(N) x SU(M) Anderson impurity models may be read off the infrared threshold exponents governing the spinon and holon dynamics in a slave boson representation of these models. We construct a conserving T-matrix approximation which recovers the exact exponents with good numerical accuracy. Our approximation includes both coherent spin flip scattering and charge fluctuation processes. For the single-channel case the tendency to form bound states drastically modifies the low energy behavior. For the multi-channel case in the Kondo limit the bound state contributions are unimportant., Comment: 4 pages, Latex, 3 postscript figures included Final version with minor changes in wording, to appear in Phys.Rev.Lett

Wilson's momentum shell renormalization group method is used to solve for the dynamics of the dissipative two--state system. We utilize the mapping of the spin--boson model onto the anisotropic Kondo model (AKM) and solve for the dynamics of the latter. We find that the AKM captures the physics of the dissipative two--state system for dissipation strength $0\leq\alpha\leq 4$ corresponding to $\infty\geq J_{\parallel}\geq -\infty$ in the AKM. The dynamics of the AKM shows a smooth crossover between two strong coupling regimes corresponding to weak and strong dissipation in the spin--boson model., Comment: 4 pages, 1 PS file processed with uufiles, to appear in PRL

A comparative study of the numerical renormalization group and non-crossing approximation results for the spectral functions of the $U=\infty$ Anderson impurity model is carried out. The non-crossing approximation is the simplest conserving approximation and has led to useful insights into strongly correlated models of magnetic impurities. At low energies and temperatures the method is known to be inaccurate for dynamical properties due to the appearance of singularities in the physical Green's functions. The problems in developing alternative reliable theories for dynamical properties have made it difficult to quantify these inaccuracies. As a first step in obtaining a theory which is valid also in the low energy regime, we identify the origin of the problems within the NCA. We show, by comparison with close to exact NRG calculations for the auxiliary and physical particle spectral functions, that the main source of error in the NCA is in the lack of vertex corrections in the convolution formulae for physical Green's functions. We show that the dynamics of the auxiliary particles within NCA is essentially correct for a large parameter region, including the physically interesting Kondo regime, for all energy scales down to $T_{0}$, the low energy scale of the model, and often well below this scale. Despite the satisfactory description of the auxiliary particle dynamics, the physical spectral functions are not obtained accurately on scales $\sim T_{0}$. Our results suggest that self--consistent conserving approximations which include vertex terms may provide a highly accurate way of dealing with strongly correlated systems at low temperatures., Comment: 33 pages RevTeX, 24 postscript figures, uuencoded file