arXiv subjects

T. A. Costi

Publications and source records attributed to T. A. Costi.

At least 19 recordsLinked to original sources

arXiv2026

Work distribution for strongly coupled many-body open quantum systems

The non-equilibrium quantum thermodynamics of many-body open systems is notoriously rich, especially in the strong-coupling regime where strong system-bath correlations develop and interactions produce non-perturbative effects. Such systems can be described by `quantum impurity models' where the system and bath are treated on an equal footing as a single composite. Paradigmatic examples are the spin-boson and Anderson impurity models, in which system degrees of freedom interact with either bosonic or fermionic gapless baths. Here we study the quantum work distribution function (WDF) of such systems following a quench. Capturing the full continuum of many-body excitations in the WDF requires a non-perturbative solution of the underlying non-equilibrium quantum impurity problem. For this purpose, we extend the time-dependent numerical renormalization group (TDNRG) approach to the calculation of the WDF, which applies directly in the thermodynamic limit, can be used for arbitrary quench amplitudes at zero or finite temperature, and provides exponentially fine low-energy resolution. Our numerically-exact solution reveals power-law threshold behavior due to the Anderson orthogonality catastrophe when the work approaches its minimum value, with universal scaling collapse of the distribution below an emergent low-energy scale induced by system-bath correlations.

quant-ph↗

arXiv2021

Self-energy method for time-dependent spectral functions of the Anderson impurity model within the time-dependent numerical renormalization group approach

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.

cond-mat.str-el↗

arXiv2020

Time-dependent spectral functions of the Anderson impurity model in response to a quench with application to time-resolved photoemission spectroscopy

We investigate several definitions of the time-dependent spectral function $A(ω,t)$ 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 $A(ω,t)$ 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 $G^<(ω,t)$ is particularly interesting, as it determines the time-dependent occupied density of states $N(ω,t)=G^<(ω,t)/(2πi)$, a quantity that determines the photoemission current in time-resolved pump-probe photoemission spectroscopy. We present calculations for $N(ω,t)$ 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 $N(ω,t)$. Finally, we use the results for $N(ω,t)$ 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.

cond-mat.str-el↗

arXiv2019

Magnetic field dependence of the thermopower of Kondo-correlated quantum dots: Comparison with experiment

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 $T_0(B)<T_1(B)<T_2(B)$ for fields exceeding a gate-voltage dependent value $B_0$, where $B_0$ is comparable to, but larger, than the field $B_c$ at which the Kondo resonance splits. We describe the evolution of the Kondo-induced sign changes in the thermopower at temperatures $T_0(B),T_1(B)$ and $T_2(B)$ with magnetic field and gate voltage from the Kondo regime to the mixed valence and empty orbital regimes. By carrying out detailed NRG calculations for the above quantities we address the recent experiment by A. Svilans {\em et al.,} Phys. Rev. Lett. {\bf 121}, 206801 (2018), which measures the field-dependent thermoelectric response of InAs quantum dots exhibiting the Kondo effect, finding good agreement for the overall trends in the measured field- and temperature-dependent thermoelectric response as a function of gate voltage.

cond-mat.str-el↗

arXiv2019

Magnetic field dependence of the thermopower of Kondo-correlated quantum dots

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 $T_0<T_1$. The field $B_{0}$ is comparable to, but larger than, the field $B_{c}$ at which the zero-temperature spectral function splits in a magnetic field. The validity of the NRG results for $B_{0}$ are checked by comparison with asymptotically exact higher-order Fermi-liquid calculations [Oguri {\em et al.,} Phys. Rev. B {\bf 97}, 035435 (2018)]. Our calculations clarify the field-dependent signatures of the Kondo effect in the thermopower of Kondo-correlated quantum dots and explain the recently measured trends in the $B$-field dependence of the thermoelectric response of such systems [Svilans {\em et al.,} Phys. Rev. Lett. {\bf 121}, 206801 (2018)].

cond-mat.str-el↗

arXiv2018

Nonequilibrium thermoelectric transport through vibrating molecular quantum dots

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.

cond-mat.str-el↗

arXiv2018

Time-dependent numerical renormalization group method for multiple quenches: towards exact results for the long time limit of thermodynamic observables and spectral functions

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)].

cond-mat.str-el↗

arXiv2017

Exponential and power-law renormalization in phonon-assisted tunneling

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.

cond-mat.str-el↗

arXiv2017

Influence of phonon-assisted tunneling on the linear thermoelectric transport through molecular quantum dots

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.

cond-mat.str-el↗

arXiv2017

Time evolution of the Kondo resonance in response to a quench

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, $A(ω,t)$, 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 $1/Γ$ during the time interval $-1/Γ\lesssim t \lesssim +1/Γ$, where $Γ$ 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.

cond-mat.str-el↗

arXiv2016

The Ohmic two-state system from the perspective of the interacting resonant level model: Thermodynamics and transient dynamics

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, $α$, 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 $α\to 1^{-}$. For the transient dynamics of the two-level system, $P(t)=\langle σ_{z}(t)\rangle$, 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 $0\lesssimα\lesssim 0.9$ for $P(t)$, and between TDNRG and FRG in the vicinity of $α=1/2$. Furthermore, we quantify the error in the NIBA for a range of $α$, finding significant errors in the latter even for $0.1\leq α\leq 0.4$. 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.

cond-mat.str-el↗

arXiv2014

Time-Dependent Numerical Renormalization Group Method for Multiple Quenches: Application to General Pulses and Periodic Driving

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.

cond-mat.str-el↗

arXiv2014

Generalization of the Time-Dependent Numerical Renormalization Group Method to Finite Temperatures and General Pulses

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 $ρ^{i\to f} = ρ^{++} + ρ^{--} + ρ^{+-}+ρ^{-+}$ in the time-evolution of a local observable may be evaluated in closed form, with $ρ^{+-}=ρ^{-+}=0$. The expression for $ρ^{--}$ 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 $Λ\rightarrow 1^{+}$. 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.

cond-mat.str-el↗

arXiv2013

Iron impurities in gold and silver: Comparison of transport measurements to numerical renormalization group calculations exploiting non-Abelian symmetries

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.

cond-mat.str-el↗

arXiv2013

Conductance scaling in Kondo correlated quantum dots: role of level asymmetry and charging energy

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.

cond-mat.str-el↗

arXiv2013

Charge Kondo Effect in Thermoelectric Properties of Lead Telluride doped with Thallium Impurities

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.

cond-mat.str-el↗

arXiv2012

Full density matrix numerical renormalization group calculation of impurity susceptibility and specific heat of the Anderson impurity model

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.

cond-mat.str-el↗

arXiv2012

Numerical renormalization group calculation of impurity internal energy and specific heat of quantum impurity models

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.

cond-mat.str-el↗