Numerical Renormalization Group Calculations Research Articles

The PointGroupNRG code for numerical renormalization group calculations with discrete point-group symmetries

The numerical renormalization group (NRG) has been widely used as a magnetic impurity solver since the pioneering works by Wilson. Over the past decades, a significant attention has been focused on the application of symmetries in order to reduce the computational cost of the calculations and to improve their accuracy. In particular, a notable progress has been made in implementing continuous symmetries such as SO(3), useful for studying impurities in an isotropic medium, or SU(N), which is applicable to a wide range of systems. In this work, we focus on the application of discrete point group symmetries, which are particularly relevant for impurity systems in metals where crystal field effects are important. With this aim, we have developed an original NRG code written in the Julia language, PointGroupNRG, where we have implemented crystal point-group symmetries for the Anderson impurity model, as well as the continuous spin and charge symmetries. Among other results, we demonstrate the advantage of our procedure by applying the code to a two-impurity model with RKKY interaction and an impurity system with two orbitals of Eg symmetry and two channels. We also provide benchmarks to show the performance improvements obtained by exploiting the orbital symmetries.

Modulated Kondo screening along magnetic mirror twin boundaries in monolayer MoS2

When a single electron is confined to an impurity state in a metal, a many-body resonance emerges at the Fermi energy if the electron bath screens the impurity’s magnetic moment. This is the Kondo effect, originally introduced to explain the abnormal resistivity behaviour in bulk magnetic alloys, and it has been realized in many quantum systems over the past decades, ranging from heavy-fermion lattices down to adsorbed single atoms. Here we describe a Kondo system that allows us to experimentally resolve the spectral function consisting of impurity levels and a Kondo resonance in a large Kondo temperature range, as well as their spatial modulation. Our approach is based on a discrete half-filled quantum confined state within a MoS2 grain boundary, which—in conjunction with numerical renormalization group calculations—enables us to test the predictive power of the Anderson model that is the basis of the microscopic understanding of Kondo physics.

Effective Bi-Layer Model Hamiltonian and Density-Matrix Renormalization Group Study for the High-T c Superconductivity in La3Ni2O7 under High Pressure

High-T c superconductivity with possible T c ≈ 80 K has been reported in the single crystal of La3Ni2O7 under high pressure. Based on the electronic structure given by the density functional theory calculations, we propose an effective bi-layer model Hamiltonian including both 3d z 2 and 3d x 2–y 2 orbital electrons of the nickel cations. The main feature of the model is that the 3d z 2 electrons form inter-layer σ-bonding and anti-bonding bands via the apical oxygen anions between the two layers, while the 3d x 2–y 2 electrons hybridize with the 3d z 2 electrons within each NiO2 plane. The chemical potential difference of these two orbital electrons ensures that the 3d z 2 orbitals are close to half-filling and the 3d x 2–y 2 orbitals are near quarter-filling. The strong on-site Hubbard repulsion of the 3d z 2 orbital electrons gives rise to an effective inter-layer antiferromagnetic spin super-exchange J. Applying pressure can self dope holes on the 3d z 2 orbitals with the same amount of electrons doped on the 3d x 2–y 2 orbitals. By performing numerical density-matrix renormalization group calculations on a minimum setup and focusing on the limit of large J and small doping of 3d z 2 orbitals, we find the superconducting instability on both the 3d z 2 and 3d x 2–y 2 orbitals by calculating the equal-time spin singlet pair–pair correlation function. Our numerical results may provide useful insights in the high-T c superconductivity in single crystal La3Ni2O7 under high pressure.

Impurity Knight shift in quantum dot Josephson junctions

Spectroscopy of a Josephson junction device with an embedded quantum dot reveals the presence of a contribution to level splitting in external magnetic field that is proportional to \cos\phicosϕ, where \phiϕ is the gauge-invariant phase difference across the junction. To elucidate the origin of this unanticipated effect, we systematically study the Zeeman splitting of spinful subgap states in the superconducting Anderson impurity model. The magnitude of the splitting is renormalized by the exchange interaction between the local moment and the continuum of Bogoliubov quasiparticles in a variant of the Knight shift phenomenon. The leading term in the shift is linear in the hybridisation strength \GammaΓ (quadratic in electron hopping), while the subleading term is quadratic in \GammaΓ (quartic in electron hopping) and depends on \phiϕ due to spin-polarization-dependent corrections to the Josephson energy of the device. The amplitude of the \phiϕ-dependent part is largest for experimentally relevant parameters beyond the perturbative regime where it is investigated using numerical renormalization group calculations. Such magnetic-field-tunable coupling between the quantum dot spin and the Josephson current could find wide use in superconducting spintronics.

Z_{3} Parafermion in the Double Charge Kondo Model.

Quantum impurity models with frustrated Kondo interactions can support quantum critical points with fractionalized excitations. Recent experiments [W. Pouse et al., Nat. Phys. (2023)NPAHAX1745-247310.1038/s41567-022-01905-4] on a circuit containing two coupled metal-semiconductor islands exhibit transport signatures of such a critical point. Here, we show using bosonization that the double charge-Kondo model describing the device can be mapped in the Toulouse limit to a sine-Gordon model. Its Bethe-ansatz solution shows that a Z_{3} parafermion emerges at the critical point, characterized by a fractional 1/2ln(3) residual entropy, and scattering fractional charges e/3. We also present full numerical renormalization group calculations for the model and show that the predicted behavior of conductance is consistent with experimental results.

Quantum spin liquid in an RKKY-coupled two-impurity Kondo system

We consider a 2-impurity Kondo system with spin-exchange coupling within the conduction band. Our numerical renormalization group calculations show that for strong intraband spin correlations the competition of these correlations with Kondo spin screening stabilizes a metallic spin-liquid phase of the localized spins without geometric frustration. For weak Kondo coupling the spin liquid and the Kondo singlet phase are separated by two quantum phase transitions and an intermediate RKKY spin-dimer phase, while beyond a critical coupling they are connected by a crossover. The results suggest how a quantum spin liquid may be realized in heavy-fermion systems near a spin-density wave instability.

Majorana Coupling and Kondo Screening of Localized Spins

We perform a theoretical analysis of the fate of local magnetic moment of a quantum dot coupled to a normal metallic lead and a topological superconducting wire hosting Majorana modes at the ends. By means of simple analytical tools and numerical renormalization group calculations we show that the proximity of Majorana mode reduces the magnetic moment from $1/4$, characteristic of a free spin $1/2$, to $1/16$. The coupling to the normal lead then causes the Kondo effect, such that the magnetic moment is fully screened below the Kondo temperature. The latter is vastly increased for strong coupling to Majorana mode.

Entropy Measurement of a Strongly Coupled Quantum Dot.

The spin 1/2 entropy of electrons trapped in a quantum dot has previously been measured with great accuracy, but the protocol used for that measurement is valid only within a restrictive set of conditions. Here, we demonstrate a novel entropy measurement protocol that is universal for arbitrary mesoscopic circuits and apply this new approach to measure the entropy of a quantum dot hybridized with a reservoir. The experimental results match closely to numerical renormalization group (NRG) calculations for small and intermediate coupling. For the largest couplings investigated in this Letter, NRG calculations predict a suppression of spin entropy at the charge transition due to the formation of a Kondo singlet, but that suppression is not observed in the experiment.

Hallmarks of Majorana mode leaking into a hybrid double quantum dot

We investigate the spectral and transport properties of a double quantum dot laterally attached to a topological superconducting nanowire, hosting the Majorana zero-energy modes. Specifically, we consider a geometry, in which the outer quantum dot is embedded between the external normal and superconducting leads, forming a circuit. First, we derive analytical expressions for the bound states in the case of an uncorrelated system and discuss their signatures in the tunneling spectroscopy. Then, we explore the case of strongly correlated quantum dots by performing the numerical renormalization group calculations, focusing on the interplay and relationship between the leaking Majorana mode and the Kondo states on both quantum dots. Finally, we discuss feasible means to experimentally probe the in-gap quasiparticles by using the Andreev spectroscopy based on the particle-to-hole scattering mechanism.

Improved estimator for numerical renormalization group calculations of the self-energy

We present a new estimator for the self-energy based on a combination of two equations of motion and discuss its benefits for numerical renormalization group (NRG) calculations. In challenging regimes, NRG results from the standard estimator, a ratio of two correlators, often suffer from artifacts: the imaginary part of the retarded self-energy is not properly normalized and, at low energies, overshoots to unphysical values and displays wiggles. We show that the new estimator resolves the artifacts in these properties as they can be determined directly from the imaginary parts of auxiliary correlators and do not involve real parts obtained by Kramers-Kronig transform. Furthermore, we find that the new estimator yields converged results with reduced numerical effort (for a lower number of kept states) and thus is highly valuable when applying NRG to multiorbital systems. Our analysis is targeted at NRG treatments of quantum impurity models, especially those arising within dynamical mean-field theory, but most results can be straightforwardly generalized to other impurity or cluster solvers.

Quantum Yu-Shiba-Rusinov dimers

Magnetic adatoms on a superconducting substrate undergo a quantum phase transition as their exchange coupling to the conduction electrons increases. For quantum spins, this transition is accompanied by screening of the adatom spin. Here, we explore the consequences of this screening for the phase diagrams and subgap excitation spectra of dimers of magnetic adatoms coupled by hybridization of their Yu-Shiba-Rusinov states and spin-spin interactions. We specifically account for higher spins, single-ion anisotropy, Ruderman-Kittel-Kasuya-Yosida coupling, and Dzyaloshinsky-Moriya interactions relevant in transition-metal and rare-earth systems. Our flexible approach based on a zero-bandwidth approximation provides detailed physical insight and is in excellent qualitative agreement with available numerical-renormalization group calculations on monomers and dimers. Remarkably, we find that even in the limit of large impurity spins or strong single-ion anisotropy, the phase diagrams for dimers of quantum spins remain qualitatively distinct from phase diagrams based on classical spins, highlighting the need for a theory of quantum Yu-Shiba-Rusinov dimers.

Two-Hole Ground State: Dichotomy in Pairing Symmetry

A single-hole ground state Ansatz for the two-dimensional t-J model has been recently studied by the variational Monte Carlo (VMC) method. Such a doped hole behaves like a "twisted" non-Landau quasiparticle characterized by an emergent quantum number in agreement with exact numerics. In this work, we further investigate the ground state of two holes by VMC. It is found that the two holes strongly attract each other to form a pairing state with a new quantum number the same as obtained by the numerical exact diagonalization and density matrix renormalization group (DMRG) calculations. A unique feature of this pairing state is a dichotomy in the pairing symmetry, i.e., a d-wave in terms of the electron c operators and an s-wave in terms of the new quasiparticles, as explicitly illustrated in the ground state wave function. A similar VMC study of a two-hole wave function for the t-J two-leg ladder also yields a good agreement with the DMRG result. We demonstrate that the pairing mechanism responsible for the strong binding here is not due to the long-range antiferromagnetic order nor the resonating-valence-bound pairing in the spin background but is the consequence of the quantum phase-strings created by the hopping of holes. The resulting spin-current pattern mediating the pairing force is explicitly illustrated in the VMC calculation. Physical implications to superconductivity at finite doping are also discussed.

Quantum phases of two-dimensional Z2 gauge theory coupled to single-component fermion matter

We investigate the rich quantum phase diagram of Wegner's theory of discrete Ising gauge fields interacting with $U(1)$ symmetric single-component fermion matter hopping on a two-dimensional square lattice. In particular limits the model reduces to (i) pure $\mathbb{Z}_2$ even and odd gauge theories, (ii) free fermions in a static background of deconfined $\mathbb{Z}_2$ gauge fields, (iii) the kinetic Rokhsar-Kivelson quantum dimer model at a generic dimer filling. We develop a local transformation that maps the lattice gauge theory onto a model of $\mathbb{Z}_2$ gauge-invariant spin $1/2$ degrees of freedom. Using the mapping, we perform numerical density matrix renormalization group calculations that corroborate our understanding of the limits identified above. Moreover, in the absence of the magnetic plaquette term, we reveal signatures of topologically ordered Dirac semimetal and staggered Mott insulator phases at half-filling. At strong coupling, the lattice gauge theory displays fracton phenomenology with isolated fermions being completely frozen and dimers exhibiting restricted mobility. In that limit, we predict that in the ground state dimers form compact clusters, whose hopping is suppressed exponentially in their size. We determine the band structure of the smallest clusters numerically using exact diagonalization. The rich phenomenology discussed in this paper can be probed in analog and digital quantum simulators of discrete gauge theories and in Kitaev spin-orbital liquids.

Learning impurity spectral functions from density of states

Using numerical renormalization group calculation, we construct a dataset with 100 K samples, and train six different neural networks for the prediction of spectral functions from density of states (DOS) of the host material. We find that a combination of gated recurrent unit (GRU) network and bidirectional GRU (BiGRU) performances the best among all the six neural networks. The mean absolute error of the GRU + BiGRU network can reach 0.052 and 0.043 when this network is evaluated on the original dataset and two other independent datasets. The average time of spectral function predictions from machine learning is on the scale of 10−5–10−6 that of traditional impurity solvers for Anderson impurity model. This investigation pave the way for the application of recurrent neural network and convolutional neural network in the prediction of spectral functions from DOSs in machine learning solvers of magnetic impurity problems.

Spin current at a magnetic junction as a probe of the Kondo state

We investigate the spin Seebeck effect and spin pumping in a junction between a ferromagnetic insulator and a magnetic impurity deposited on a normal metal. By the numerical renormalization group calculation, we show that spin current is enhanced by the Kondo effect. This spin current is suppressed by increase of the temperature or the magnetic field which is comparable with the Kondo temperature. Our results indicate that spin transport can be a direct probe of spin excitation in strongly correlated systems.

Correlation of Yu-Shiba-Rusinov States and Kondo Resonances in Artificial Spin Arrays on an s-Wave Superconductor.

Mutually interacting magnetic atoms coupled to a superconductor have gained enormous interest due to their potential for the realization of topological superconductivity. Individual magnetic impurities produce states within the superconducting energy gap known as Yu–Shiba–Rusinov (YSR) states. Here, using the tip of a scanning tunneling microscope, we artificially craft spin arrays consisting of an Fe adatom interacting with an assembly of interstitial Fe atoms (IFA) on a superconducting oxygen-reconstructed Ta(100) surface and show that the magnetic interaction between the adatom and the IFA assembly can be tuned by adjusting the number of IFAs in the assembly. The YSR state experiences a characteristic crossover in its energetic position and particle–hole spectral weight asymmetry when the Kondo resonance shows spectral depletion around the Fermi energy. By the help of slave-boson mean-field theory (SBMFT) and numerical renormalization group (NRG) calculations we associate the crossover with the transition from decoupled Kondo singlets to an antiferromagnetic ground state of the Fe adatom spin and the IFA assembly effective spin.

Two-Fluid Coexistence in a Spinless Fermions Chain with Pair Hopping.

We show that a simple one-dimensional model of spinless fermions with pair hopping displays a phase in which a Luttinger liquid of paired fermions coexists with a Luttinger liquid of unpaired fermions. Our results are based on extensive numerical density-matrix renormalization-group calculations and are supported by a two-fluid model that captures the essence of the coexistence region.

Transient effects in a double quantum dot sandwiched laterally between superconducting and metallic leads

We study the transient phenomena appearing in a subgap region of the double quantum dot coupled in series between the superconducting and normal metallic leads, focusing on the development of the superconducting proximity effect. For the uncorrelated nanostructure we derive explicit expressions of the time-dependent occupancies in both quantum dots, charge currents, and electron pairing induced on individual dots and between them. We show that the initial configurations substantially affect the dynamical processes, in which the in-gap bound states emerge upon coupling the double quantum dot to superconducting reservoir. In particular, the superconducting proximity effect would be temporarily blocked whenever the quantum dots are initially singly occupied. Such {\it triplet}/{\it Andreev blockade} has been recently reported experimentally for double quantum dots embedded in the Josephson [D. Bouman et al., Phys. Rev. B 102, 220505 (2020)] and Andreev [P. Zhang et al., arXiv:2102.03283 (2021)] junctions. We also address the role of correlation effects within the lowest-order decoupling scheme and by the time-dependent numerical renormalization group calculations. Competition of the repulsive Coulomb interactions with the superconducting proximity effect leads to renormalization of the in-gap quasiparticles, speeding up the quantum oscillations and narrowing a region of transient phenomena, whereas the dynamical Andreev blockade is well pronounced in the weak inter-dot coupling limit. We propose feasible methods for detecting the characteristic time-scales that could be observable by the Andreev spectroscopy.

Effect of local geometry on magnetic property of nitric oxide on Au(110)−(1×2)

We investigate the effect of local geometry and environment on the electronic spin of nitric oxide (NO) on Au(110)-($1\ifmmode\times\else\texttimes\fi{}2$) using scanning tunneling microscopy/spectroscopy, density functional theory, and numerical renormalization group calculations. The molecules adsorb on the bridge or on-top sites, and the Kondo resonance is observed only for the latter. This indicates that the local geometry influences the spin state of NO on the surface. The Kondo resonance is accompanied by enhanced satellite peaks due to the interplay with vibrational excitation. In addition, we find that the Kondo resonance appears as a peak or a dip, depending on the local environment of the molecule. The calculations reveal that the NO/Au(110) system is represented by a two-orbital Anderson model, where the $2{\ensuremath{\pi}}^{*}$ orbitals compete for the unpaired electron to host the Kondo resonance. We propose that a subtle interaction between the NO molecules may play a critical role in determining the host of Kondo resonance and, consequently, the spectral shape.

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.