Numerical Renormalization Group Research Articles

Spectral properties of a Co-decorated quasi-two-dimensional GaSe layer

Based on reliable $ab\:initio$ computations and the numerical renormalization group method, systematic studies on a two-dimensional GaSe monolayer with a Co adatom have been carried out. It is shown that the stable lowest-energy configuration of the system involves the Co adatom located over Ga atom. For such configuration, it is demonstrated that the electronic and magnetic properties of the system can be effectively controlled by means of external factors, such as magnetic field, gate voltage or temperature. Moreover, if properly tuned, the GaSe-Co system can also exhibit the Kondo effect. The development of the Kondo phenomenon is revealed in the local density of states of the Co adatom, its magnetic field dependence, which presents the splitting of the Kondo peak, as well as in the temperature dependence of the conductance, which exhibits scaling typical of the spin one-half Kondo effect.

Yu-Shiba-Rusinov states of a single magnetic molecule in ans-wave superconductor

We use the numerical renormalization group theory to investigate the Yu-Shiba-Rusinov (YSR) bound state properties of single magnetic molecules placed in an s-wave superconducting substrate. The molecule consist of a large core spin and a single orbital, coupled via an exchange interaction. The critical Coulomb interaction for the singlet/doublet transition decreases in the presence of this exchange interaction for both ferro and anti-ferromagnetic couplings. The number of YSR states also increase to two pairs, however, in the singlet phase, one of the pairs have zero spectral weight. We explore the evolution of the in-gap states using the Anderson model. Away from the particle-hole symmetry point, the results suggest a doublet-singlet-doublet transition as the on-site energy is lowered while keeping the Coulomb interaction fixed. To understand these results, we write down an effective model for the molecule in the limit of large superconducting order parameter. Qualitatively, it explains the various phase transitions and spectral nature of the in-gap states. Finally, we analyze the effects of magnetic anisotropic fields of the core spin on in-gap states. Due to internal degrees of freedom of the spin excited states, a multitude of new states emerges within the gap. Depending on the sign and strength of the uniaxial anisotropic field, the results indicate up to three pairs of YSR states.

Manipulability of the Kondo effect in a T-shaped triple-quantum-dot structure

We theoretically investigate the Kondo effect of a T-shaped triple-quantum-dot structure, by means of the numerical renormalization group method. It is found that at the point of electron-hole symmetry, the system's entropy has opportunities to exhibit three kinds of transition processes for different interdot couplings, with the decrease of temperature. This leads to the different pictures of the Kondo physics, including the three-stage Kondo effect. Next when the electron-hole symmetry is broken or the structural parameters are changed, the Kondo resonance can also be observed in the conductance spectrum. However, it shows alternative dependence on the relevant quantities, i.e., the Coulomb interaction and interdot couplings. All these phenomena exhibit the abundant and interesting Kondo physics in this system. We believe that this work can be helpful for further understanding the Kondo effect in the triple-quantum-dot structures.

Dynamical spectral function from numerical renormalization group: A full excitation approach

For a given quantum impurity model, Wilson's numerical renormalization group (NRG) naturally defines a NRG Hamiltonian whose exact eigenstates and eigenenergies are obtainable. We give exact expressions for the free energy, static, as well as dynamical quantities of the NRG Hamiltonian. The dynamical spectral function from this approach contains full excitations including intra- and inter-shell excitations. For the spin-boson model, we compare the spectral function obtained from the present method and the full density matrix (FDM) method, showing that while both guarantee rigorous sum rule, the full excitation approach avoids the causality problem of FDM method.

Interacting Rice-Mele model: Bulk and boundaries

We investigate the interacting, one-dimensional Rice-Mele model, a prototypical fermionic model of topological properties. To set the stage, we firstly compute the single-particle spectral function, the local density, and the boundary charge in the absence of interactions. The boundary charge is fully determined by bulk properties indicating a bulk-boundary correspondence. In a large parameter regime it agrees with the one obtained from an effective low-energy theory (arXiv:2004.00463). Secondly, we investigate the robustness of our results towards two-particle interactions. To resum the series of leading logarithms for small gaps, which dismantle plain perturbation theory in the interaction, we use an essentially analytical renormalization group approach. It is controlled for small interactions and can directly be applied to the microscopic lattice model. We benchmark the results against numerical density matrix renormalization group data. The main interaction effect in the bulk is a power-law renormalization of the gap with an interaction dependent exponent. The important characteristics of the boundary charge are unaltered and can be understood from the renormalized bulk properties, elevating the bulk-boundary correspondence to the interacting regime. This requires a consistent treatment not only of the low-energy gap renormalization but also of the high-energy band width one. In contrast to low-energy field theories our renormalization group approach also provides the latter. We show that the interaction spoils the relation between the bulk properties and the number of edge states, consistent with the observation that the Rice-Mele model with finite potential modulation does not reveal any zero-energy edge states.

Ce0.5La0.5Ni9Ge4 compound: Why is cerium valence not 3+?

Ce0.5La0.5Ni9Ge4 compound shows both Fermi and non-Fermi Liquid behaviour. Cerium is considered a magnetic atom and literature usually shows its electronic valence as Ce3+ with j=5/2 total angular momentum. In this paper we use two-channel Anderson Model and also density functional theory (DFT) to address this information. The Numerical Renormalization Group (NRG) is used to diagonalize this model and to obtain electronic specific heat versus temperature curves, from which entropy and degrees of freedom of the Anderson Model are taken. Both NRG and DFT indicate that Cerium atom must have Ce1+ electronic valence and j=9/2 total angular momentum.

Kondo effect under the influence of spin–orbit coupling in a quantum wire

The analysis of the impact of spin–orbit coupling (SOC) on the Kondo state has generated considerable controversy, mainly regarding the dependence of the Kondo temperature TK on SOC strength. Here, we study the one-dimensional (1D) single impurity Anderson model (SIAM) subjected to Rashba (α) and Dresselhaus (β) SOC. It is shown that, due to time-reversal symmetry, the hybridization function between impurity and quantum wire is diagonal and spin independent (as it is the case for the zero-SOC SIAM), thus the finite-SOC SIAM has a Kondo ground state similar to that for the zero-SOC SIAM. This similarity allows the use of the Haldane expression for TK, with parameters renormalized by SOC, which are calculated through a physically motivated change of basis. Analytic results for the parameters of the SOC-renormalized Haldane expression are obtained, facilitating the analysis of the SOC effect over TK. It is found that SOC acting in the quantum wire exponentially decreases TK while SOC at the impurity exponentially increases it. These analytical results are fully supported by calculations using the numerical renormalization group (NRG), applied to the wide-band regime, and the projector operator approach, applied to the infinite-U regime. Literature results, using quantum Monte Carlo, for a system with Fermi energy near the bottom of the band, are qualitatively reproduced, using NRG. In addition, it is shown that the 1D SOC SIAM for arbitrary α and β displays a persistent spin helix SU(2) symmetry similar to the one for a 2D Fermi sea with the restriction α = β.

Time-dependent spintronic anisotropy in magnetic molecules

We theoretically study the quench dynamics of induced anisotropy of a large-spin magnetic molecule coupled to spin-polarized ferromagnetic leads. The real-time evolution is calculated by means of the time-dependent density-matrix numerical renormalization group method implemented within the matrix product states framework, which takes into account all correlations in very accurate manner. We determine the system's response to a quench in the spin-dependent coupling to ferromagnetic leads. In particular, we focus on the transient dynamics associated with crossing from the weak to the strong coupling regime, where the Kondo correlations become important. The dynamics is examined by calculating the time-dependent expectation values of the spin-quadrupole moment and the associated spin operators. We identify the relevant time scales describing the quench dynamics and determine the influence of the molecule's effective exchange coupling and leads spin-polarization on the dynamical behavior of the system. Furthermore, the generalization of our predictions for large values of molecule's spin is considered. Finally, we analyze the effect of finite temperature and show that it gives rise to a reduction of magnetic anisotropy by strong suppression of the time-dependent spin-quadrupole moment due to thermal fluctuations.

Erasing odd-parity states in semiconductor quantum dots coupled to superconductors

Quantum dots are gate-defined within InSb nanowires, in proximity to NbTiN superconducting contacts. As the coupling between the dot and the superconductor is increased, the odd-parity occupations become non-discernible (erased) both above and below the induced superconducting gap. Above the gap, conductance in the odd Coulomb valleys increases until the valleys are lifted. Below the gap, Andreev bound states undergo quantum phase transitions to singlet ground states at odd occupancy. We observe that the apparent erasure of odd-parity regimes coincides at low-bias and at high-bias. This observation is reproduced in numerical renormalization group simulations, and is explained qualitatively by a competition between Kondo temperature and the induced superconducting gap. In the erased odd-parity regime, the quantum dot exhibits transport features similar to a finite-size Majorana nanowire, drawing parallels between even-odd dot occupations and even-odd one-dimensional subband occupations.

Dipole oscillations of fermionic quantum gases along the BEC-BCS crossover in disordered potentials

We investigate dipole oscillations of ultracold Fermi gases along the BEC-BCS crossover through disordered potentials. We observe a disorder-induced damping of oscillations as well as a change of the fundamental Kohn-mode frequency. The measurement results are compared to numerical density matrix renormalization group calculations as well as to a three-dimensional simulation of non-interacting fermions. Experimentally, we find a disorder-dependent damping, which grows approximately with the second power of the disorder strength. Moreover, we observe experimentally a change of oscillation frequency which deviates from the expected behavior of a damped harmonic oscillator on a percent level. While this behavior is qualitatively expected from the theoretical models used, quantitatively the experimental observations show a significantly stronger effect than predicted by theory. Furthermore, while the frequency shift seems to scale differently with interaction strength in the BEC versus BCS regime, the damping coefficient apparently decreases with the strength of interaction, but not with the sign, which changes for BEC and BCS type Fermi gases. This is surprising, as the dominant damping mechanisms are expected to be different in the two regimes.

Nonequilibrium pseudogap Anderson impurity model: A master equation tensor network approach

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 with 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 splitted 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.

Large spatial extension of the zero-energy Yu\u2013Shiba\u2013Rusinov state in a magnetic field

Various promising qubit concepts have been put forward recently based on engineered superconductor subgap states like Andreev bound states, Majorana zero modes or the Yu-Shiba-Rusinov (Shiba) states. The coupling of these subgap states via a superconductor strongly depends on their spatial extension and is an essential next step for future quantum technologies. Here we investigate the spatial extension of a Shiba state in a semiconductor quantum dot coupled to a superconductor. With detailed transport measurements and numerical renormalization group calculations we find a remarkable more than 50 nm extension of the zero energy Shiba state, much larger than the one observed in very recent scanning tunneling microscopy measurements. Moreover, we demonstrate that its spatial extension increases substantially in a magnetic field.

Analytical and numerical study of the out-of-equilibrium current through a helical edge coupled to a magnetic impurity

We study the conductance of a time-reversal symmetric helical electronic edge coupled antiferromagnetically to a magnetic impurity, employing analytical and numerical approaches. The impurity can reduce the perfect conductance $G_0$ of a noninteracting helical edge by generating a backscattered current. The backscattered steady-state current tends to vanish below the Kondo temperature $T_K$ for time-reversal symmetric setups. We show that the central role in maintaining the perfect conductance is played by a global $U(1)$ symmetry. This symmetry can be broken by an anisotropic exchange coupling of the helical modes to the local impurity. Such anisotropy, in general, dynamically vanishes during the renormalization group (RG) flow to the strong coupling limit at low-temperatures. The role of the anisotropic exchange coupling is further studied using the time-dependent Numerical Renormalization Group (TD-NRG) method, uniquely suitable for calculating out-of-equilibrium observables of strongly correlated setups. We investigate the role of finite bias voltage and temperature in cutting the RG flow before the isotropic strong-coupling fixed point is reached, extract the relevant energy scales and the manner in which the crossover from the weakly interacting regime to the strong-coupling backscattering-free screened regime is manifested. Most notably, we find that at low temperatures the conductance of the backscattering current follows a power-law behavior $G\sim (T/T_K)^2$, which we understand as a strong nonlinear effect due to time-reversal symmetry breaking by the finite-bias.

Global Phase Diagram of a Spin-Orbital Kondo Impurity Model and the Suppression of Fermi-Liquid Scale.

Many correlated metallic materials are described by Landau Fermi-liquid theory at low energies, but for Hund metals the Fermi-liquid coherence scale T_{FL} is found to be surprisingly small. In this Letter, we study the simplest impurity model relevant for Hund metals, the three-channel spin-orbital Kondo model, using the numerical renormalization group (NRG) method and compute its global phase diagram. In this framework, T_{FL} becomes arbitrarily small close to two new quantum critical points that we identify by tuning the spin or spin-orbital Kondo couplings into the ferromagnetic regimes. We find quantum phase transitions to a singular Fermi-liquid or a novel non-Fermi-liquid phase. The new non-Fermi-liquid phase shows frustrated behavior involving alternating overscreenings in spin and orbital sectors, with universal power laws in the spin (ω^{-1/5}), orbital (ω^{1/5}) and spin-orbital (ω^{1}) dynamical susceptibilities. These power laws, and the NRG eigenlevel spectra, can be fully understood using conformal field theory arguments, which also clarify the nature of the non-Fermi-liquid phase.

Competition between Kondo physics and Kitaev physics in Kitaev clusters coupled to a fermionic bath

Geometrically frustrated quantum impurities coupled to metallic leads have been shown to exhibit rich behavior with a quantum phase transition separating Kondo screened and local moment phases. Frustration in the quantum impurity can alternatively be introduced via Kitaev-couplings between different spins of the impurity cluster. We use the Numerical Renormalization Group (NRG) to study a range of systems where the quantum impurity comprising a Kitaev cluster is coupled to a bath of non-interacting fermions. The models exhibits a competition between Kitaev and Kondo dominated physics depending on whether the Kitaev couplings are greater or less than the Kondo temperature. We characterize the ground state properties of the system and determine the temperature dependence of the crossover scale for the emergence of fractionalized degrees of freedom in the model. We also demonstrate qualitatively as well as quantitatively that in the Kondo limit, the complex impurity can be mapped to an effective two-impurity system, where the emergent spin $1/2$ comprises of both Majorana and flux degrees of freedom. For a tetrahedral-shaped Kitaev cluster, an extra orbital degree of freedom closely related to a flux degree of freedom remains unscreened even in the presence of both Heisenberg and Kondo interactions.

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 $A(\omega,t)$ 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.

Inelastic electron tunneling spectroscopy for probing strongly correlated many-body systems by scanning tunneling microscopy

We present an extension of the tunneling theory for scanning tunneling microcopy (STM) to include different types of vibrational-electronic couplings responsible for inelastic contributions to the tunnel current in the strong-coupling limit. It allows for a better understanding of more complex scanning tunneling spectra of molecules on a metallic substrate in separating elastic and inelastic contributions. The starting point is the exact solution of the spectral functions for the electronic active local orbitals in the absence of the STM tip. This includes electron-phonon coupling in the coupled system comprising the molecule and the substrate to arbitrary order including the anti-adiabatic strong coupling regime as well as the Kondo effect on a free electron spin of the molecule. The tunneling current is derived in second order of the tunneling matrix element which is expanded in powers of the relevant vibrational displacements. We use the results of an ab-initio calculation for the single-particle electronic properties as an adapted material-specific input for a numerical renormalization group approach for accurately determining the electronic properties of a NTCDA molecule on Ag(111) as a challenging sample system for our theory. Our analysis shows that the mismatch between the ab-initio many-body calculation of the tunnel current in the absence of any electron-phonon coupling to the experiment scanning tunneling spectra can be resolved by including two mechanisms: (i) a strong unconventional Holstein term on the local substrate orbital leads to reduction of the Kondo temperature and (ii) a different electron-vibrational coupling to the tunneling matrix element is responsible for inelastic steps in the $dI/dV$ curve at finite frequencies.

Robustness of the Kondo effect in a quantum dot coupled to Majorana zero modes

The prospect of using semiconductor quantum dots as an experimental tool to distinguish Majorana zero modes (MZMs) from other zero-energy excitations such as Kondo resonances has brought up the fundamental question of whether topological superconductivity and the Kondo effect can coexist in these systems. Here, we study the Kondo effect in a quantum dot coupled to a metallic contact and to a pair of MZMs. We consider a situation in which the MZMs are spin polarized in opposite directions. By using numerical renormalization group calculations and scaling analysis of the renormalization group equations, we show that the Kondo effect takes place at low temperatures, regardless of the coupling to the MZMs. Interestingly, we find that the Kondo singlet essentially decouples from the MZMs such that the residual impurity entropy can show local non-Fermi-liquid properties characteristic of the single Majorana excitations. This offers the possibility of tuning between Fermi-liquid and non-Fermi-liquid regimes simply by changing the quantum-dot-MZM couplings.

Symmetric single-impurity Kondo model on a tight-binding chain: Comparison of analytical and numerical ground-state approaches

We analyze the ground-state energy, local spin correlation, impurity spin polarization, impurity-induced magnetization, and corresponding zero-field susceptibilities of the symmetric single-impurity Kondo model on a tight-binding chain with bandwidth $W=2{\cal D}$ and coupling strength $J_{\rm K}$. We compare perturbative results and variational upper bounds from Yosida, Gutzwiller, and first-order Lanczos wave functions to the numerically exact data obtained from the Density-Matrix Renormalization Group (DMRG) and from the Numerical Renormalization Group (NRG) methods. The Gutzwiller variational approach becomes exact in the strong-coupling limit and reproduces the ground-state properties from DMRG and NRG for large couplings. We calculate the impurity spin polarization and its susceptibility in the presence of magnetic fields that are applied globally/locally to the impurity spin. The Yosida wave function provides qualitatively correct results in the weak-coupling limit. In DMRG, chains with about $10^3$ sites are large enough to describe the susceptibilities down to $J_{\rm K}/{\cal D}\approx 0.5$. For smaller Kondo couplings, only the NRG provides reliable results for a general host-electron density of states $\rho_0(\epsilon)$. To compare with results from Bethe Ansatz, we study the impurity-induced magnetization and zero-field susceptibility. For small Kondo couplings, the zero-field susceptibilities at zero temperature approach $\chi_0(J_{\rm K}\ll {\cal D})/(g\mu_{\rm B})^2\approx \exp[1/(\rho_0(0)J_{\rm K})]/(2C{\cal D}\sqrt{\pi e \rho_0(0)J_{\rm K}})$, where $\ln(C)$ is the regularized first inverse moment of the density of states. Using NRG, we determine the universal sub-leading corrections up to second order in $\rho_0(0)J_{\rm K}$.

Non-Fermi-liquid Kondo screening under Rabi driving

We investigate a Rabi-Kondo model describing an optically driven two-channel quantum dot device featuring a non-Fermi-liquid Kondo effect. Optically induced Rabi oscillation between the valence and conduction levels of the dot gives rise to a two-stage Kondo effect: Primary screening of the local spin is followed by secondary nonequilibrium screening of the local orbital degree of freedom. Using bosonization arguments and the numerical renormalization group, we compute the dot emission spectrum and residual entropy. Remarkably, both exhibit two-stage Kondo screening with non-Fermi-liquid properties at both stages.