Quantum Impurity Problems Research Articles

Efficient variational approach to dynamics of a spatially extended bosonic Kondo model

We develop an efficient variational approach to studying dynamics of a localized quantum spin coupled to a bath of mobile spinful bosons. We use parity symmetry to decouple the impurity spin from the environment via a canonical transformation and reduce the problem to a model of the interacting bosonic bath. We describe coherent time evolution of the latter using bosonic Gaussian states as a variational ansatz. We provide full analytical expressions for equations describing variational time evolution that can be applied to study in- and out-of-equilibrium phenomena in a wide class of quantum impurity problems. In the accompanying paper [Y. Ashida {\it et al.}, Phys. Rev. Lett. 123, 183001 (2019)], we present a concrete application of this general formalism to the analysis of the Rydberg Central Spin Model, in which the spin-1/2 Rydberg impurity undergoes spin-changing collisions in a dense cloud of two-component ultracold bosons. To illustrate new features arising from orbital motion of the bath atoms, we compare our results to the Monte Carlo study of the model with spatially localized bosons in the bath, in which random positions of the atoms give rise to random couplings of the standard central spin model.

A Numerically Exact Approach to Quantum Impurity Problems in Realistic Lattice Geometries

We review a completely unbiased and controlled numerical approach to quantum impurity problems consisting of exactly mapping the complete lattice Hamiltonian onto an equivalent one dimensional system through a unitary transformation. The resulting dimensional and entanglement reduction allows one to study single particle problems on arbitrary $d$-dimensional lattices using the density matrix renormalization group (DMRG) method. The real-space resolution allows one to position the impurities at the boundary or bulk of the sample and to study screening effects due to edge or surface modes. We describe how to generalize this approach to multi-impurity problems, discuss applications and possible extensions.

Revisiting numerical real-space renormalization group for quantum lattice systems

Although substantial progress has been achieved in solving quantum impurity problems, the numerical renormalization group (NRG) method generally performs poorly when applied to quantum lattice systems in a real-space blocking form. The approach was thought to be unpromising for most lattice systems owing to its flaw in dealing with the boundaries of the block. Here the discovery of intrinsic prescriptions to cure interblock interactions is proposed which is able to clear up the boundary obstacle in applying the NRG to quantum lattice systems. While the resulting RG transformation turns out to be strict in the thermodynamic limit, benchmark tests of the algorithm on a one-dimensional Heisenberg antiferromagnet and a two-dimensional tight-binding model demonstrate its numerical efficiency in resolving low-energy spectra for finite lattice systems.

Solving Quantum Impurity Problems in and out of Equilibrium with the Variational Approach.

A versatile and efficient variational approach is developed to solve in- and out-of-equilibrium problems of generic quantum spin-impurity systems. Employing the discrete symmetry hidden in spin-impurity models, we present a new canonical transformation that completely decouples the impurity and bath degrees of freedom. Combining it with Gaussian states, we present a family of many-body states to efficiently encode nontrivial impurity-bath correlations. We demonstrate its successful application to the anisotropic and two-lead Kondo models by studying their spatiotemporal dynamics and universal behavior in the correlations, relaxation times, and the differential conductance. We compare them to previous analytical and numerical results. In particular, we apply our method to study new types of nonequilibrium phenomena that have not been studied by other methods, such as long-time crossover in the ferromagnetic easy-plane Kondo model. The present approach will be applicable to a variety of unsolved problems in solid-state and ultracold-atomic systems.

Parafermionic generalization of the topological Kondo effect

We propose and study a parafermionic generalization of the topological Kondo effect. The latter has been predicted to arise for a Coulomb-blockaded mesoscopic topological superconductor (Majorana box), where at least three normal leads are tunnel-coupled to different Majorana zero modes on the box. The Majorana states represent a quantum impurity spin that is partially screened due to cotunneling processes between leads, with a stable non-Fermi liquid ground state. Our theory studies a generalization where (i) Majorana states are replaced by topologically protected parafermionic zero modes, (ii) charging effects again define a spin-like quantum impurity on the resulting parafermion box, and (iii) normal leads are substituted by fractional edge states. In this multi-terminal problem, different fractional edge leads couple only via the parafermion box. We show that although the linear conductance tensor exhibits similar behavior as in the Majorana case, both at weak and strong coupling, our parafermionic generalization is actually not a Kondo problem but defines a rich new class of quantum impurity problems. At the strong-coupling fixed point, a current injected through a reference lead will be isotropically partitioned into outgoing currents in all other leads, together with a universal negative current scattered into the reference lead. The device can thus be operated as current extractor, where the current partitioning is noiseless at the fixed point. We describe a fractional quantum Hall setup proximitized by superconductors and ferromagnets, which could allow for an experimental realization in the near future.

Orbital effect of the magnetic field in dynamical mean-field theory

The availability of large magnetic fields at international facilities and of simulated magnetic fields that can reach the flux-quantum-per-unit-area level in cold atoms, calls for systematic studies of orbital effects of the magnetic field on the self-energy of interacting systems. Here we demonstrate theoretically that orbital effects of magnetic fields can be treated within single-site dynamical mean-field theory with a translationally invariant quantum impurity problem. As an example, we study the one-band Hubbard model on the square lattice using iterated perturbation theory as an impurity solver. We recover the expected quantum oscillations in the scattering rate and we show that the magnetic fields allow the interaction-induced effective mass to be measured through the single-particle density of states accessible in tunneling experiments. The orbital effect of magnetic fields on scattering becomes particularly important in the Hofstadter butterfly regime.

Emergence of Non-Abelian Magnetic Monopoles in a Quantum Impurity Problem.

Recently, it was shown that molecules rotating in superfluid helium can be described in terms of the angulon quasiparticles [Phys. Rev. Lett. 118, 095301 (2017)PRLTAO0031-900710.1103/PhysRevLett.118.095301]. Here, we demonstrate that in the experimentally realized regime the angulon can be seen as a point charge on a two-sphere interacting with a gauge field of a non-Abelian magnetic monopole. Unlike in several other settings, the gauge fields of the angulon problem emerge in the real coordinate space, as opposed to the momentum space or some effective parameter space. Furthermore, we find a topological transition associated with making the monopole Abelian, which takes place in the vicinity of the previously reported angulon instabilities. These results pave the way for studying topological phenomena in experiments on molecules trapped in superfluid helium nanodroplets, as well as on other realizations of orbital impurity problems.

Complexity of Quantum Impurity Problems

We give a quasi-polynomial time classical algorithm for estimating the ground state energy and for computing low energy states of quantum impurity models. Such models describe a bath of free fermions coupled to a small interacting subsystem called an impurity. The full system consists of $n$ fermionic modes and has a Hamiltonian $H=H_0+H_{imp}$, where $H_0$ is quadratic in creation-annihilation operators and $H_{imp}$ is an arbitrary Hamiltonian acting on a subset of $O(1)$ modes. We show that the ground energy of $H$ can be approximated with an additive error $2^{-b}$ in time $n^3 \exp{[O(b^3)]}$. Our algorithm also finds a low energy state that achieves this approximation. The low energy state is represented as a superposition of $\exp{[O(b^3)]}$ fermionic Gaussian states. To arrive at this result we prove several theorems concerning exact ground states of impurity models. In particular, we show that eigenvalues of the ground state covariance matrix decay exponentially with the exponent depending very mildly on the spectral gap of $H_0$. A key ingredient of our proof is Zolotarev's rational approximation to the $\sqrt{x}$ function. We anticipate that our algorithms may be used in hybrid quantum-classical simulations of strongly correlated materials based on dynamical mean field theory. We implemented a simplified practical version of our algorithm and benchmarked it using the single impurity Anderson model.

Magnetic field dependent dynamics and field-driven metal-to-insulator transition of the half-filled Hubbard model: A DMFT+DMRG study

We study the magnetic field driven metal-to-insulator transition in half-filled Hubbard model on the Bethe lattice, using the dynamical mean-field theory by solving the quantum impurity problem with density-matrix renormalization group algorithm. The method enables us to obtain a high-resolution spectral densities in the presence of a magnetic field. It is found that the Kondo resonance at the Fermi level splits at relatively high magnetic field: the spin-up and spin-down components move away from the Fermi level and finally form a spin polarized band insulator. By calculating the magnetization and spin susceptibility, we clarify that an applied magnetic field drives a transition from a paramagnetic metallic phase to a band insulting phase. In the weak interaction regime, the nature of the transition is continuous and captured by the Stoner's description, while in the strong interaction regime the transition is very likely to be metamagnetic, evidenced by the hysteresis curve. Furthermore, we determine the phase boundary by tracking the kink in the magnetic susceptibility, and the step-like change of the entanglement entropy and the entanglement gap closing. Interestingly, the phase boundary determined from these two different ways are largely consistent with each other.

Universal Entanglement Dynamics following a Local Quench

We study the time dependence of the entanglement between two quantum wires after suddenly connecting them via tunneling through an impurity. The result at large times is given by the well known formula S(t) \approx {1\over 3}\ln {t}. We show that the intermediate time regime can be described by a universal cross-over formula S=F(tT_K)S=F(tTK), where T_KTK is the crossover (Kondo) temperature: the function FF describes the dynamical “healing” of the system at large times. We discuss how to obtain analytic information about FF in the case of an integrable quantum impurity problem using the massless Form-Factors formalism for twist and boundary condition changing operators. Our results are confirmed by density matrix renormalization group calculations and exact free fermion numerics.

Optimized auxiliary representation of non-Markovian impurity problems by a Lindblad equation

We present a general scheme to address correlated nonequilibrium quantum impurity problems based on a mapping onto an auxiliary open quantum system of small size. The infinite fermionic reservoirs of the original system are thereby replaced by a small number NB of noninteracting auxiliary bath sites whose dynamics are described by a Lindblad equation, which can then be exactly solved by numerical methods such as Lanczos or matrix-product states. The mapping becomes exponentially exact with increasing NB, and is already quite accurate for small NB. Due to the presence of the intermediate bath sites, the overall dynamics acting on the impurity site is non-Markovian. While in previous work we put the focus on the manybody solution of the associated Lindblad problem, here we discuss the mapping scheme itself, which is an essential part of the overall approach. On the one hand, we provide technical details together with an in-depth discussion of the employed algorithms, and on the other hand, we present a detailed convergence study. The latter clearly demonstrates the above-mentioned exponential convergence of the procedure with increasing NB. Furthermore, the influence of temperature and an external bias voltage on the reservoirs is investigated. The knowledge of the particular convergence behavior is of great value to assess the applicability of the scheme to certain physical situations. Moreover, we study different geometries for the auxiliary system. On the one hand, this is of importance for advanced manybody solution techniques such as matrix product states which work well for short-ranged couplings, and on the other hand, it allows us to gain more insights into the underlying mechanisms when mapping non-Markovian reservoirs onto Lindblad-type impurity problems. Finally, we present results for the spectral function of the Anderson impurity model in and out of equilibrium and discuss the accuracy obtained with the different geometries of the auxiliary system. In particular, we show that allowing for complex Lindblad couplings produces a drastic improvement in the description of the Kondo resonance.

Scaling of subgap excitations in a superconductor-semiconductor nanowire quantum dot

A quantum dot coupled to a superconducting contact provides a tunable artificial analogue of a magnetic atom in a superconductor, a paradigmatic quantum impurity problem. We realize such a system with an InAs semiconductor nanowire contacted by an Al-based superconducting electrode. We use an additional normal-type contact as weakly coupled tunnel probe to perform tunneling spectroscopy measurements of the elementary sub-gap excitations, known as Andreev bound states or Yu-Shiba-Rusinov states. We demonstrate that the energy of these states, $\zeta$, scales with the ratio between the Kondo temperature, $T_K$, and the superconducting gap, $\Delta$. $\zeta$ vanishes for $T_K/\Delta \approx 0.6$, denoting a quantum phase transition between spin singlet and doublet ground states. By further leveraging the gate control over the quantum dot parameters, we determine the singlet-doublet phase boundary in the stability diagram of the system. Our experimental results show remarkable quantitative agreement with numerical renormalization group calculations.

Unveiling the internal entanglement structure of the Kondo singlet

We disentangle all the individual degrees of freedom in the quantum impurity problem to deconstruct the Kondo singlet, both in real and energy space, by studying the contribution of each individual free electron eigenstate. This is a problem of two spins coupled to a bath, where the bath is formed by the remaining conduction electrons. Being a mixed state, we resort to the "concurrence" to quantify entanglement. We identify "projected natural orbitals" that allow us to individualize a single-particle electronic wave function that is responsible of more than $90\%$ of the impurity screening. In the weak coupling regime, the impurity is entangled to an electron at the Fermi level, while in the strong coupling regime, the impurity counterintuitively entangles mostly with the high energy electrons and disentangles completely from the low-energy states carving a "hole" around the Fermi level. This enables one to use concurrence as a pseudo order parameter to compute the characteristic "size" of the Kondo cloud, beyond which electrons are are weakly correlated to the impurity and are dominated by the physics of the boundary.

On the nature of the Mott transition in multiorbital systems

We analyze the nature of Mott metal-insulator transition in multiorbital systems using dynamical mean-field theory (DMFT). The auxiliary multiorbital quantum impurity problem is solved using continuous time quantum Monte Carlo (CTQMC) and the rotationally invariant slave-boson (RISB) mean field approximation. We focus our analysis on the Kanamori Hamiltonian and find that there are two markedly different regimes determined by the nature of the lowest energy excitations of the atomic Hamiltonian. The RISB results at $T\to0$ suggest the following rule of thumb for the order of the transition at zero temperature: a second order transition is to be expected if the lowest lying excitations of the atomic Hamiltonian are charge excitations, while the transition tends to be first order if the lowest lying excitations are in the same charge sector as the atomic ground state. At finite temperatures the transition is first order and its strength, as measured e.g. by the jump in the quasiparticle weight at the transition, is stronger in the parameter regime where the RISB method predicts a first order transition at zero temperature. Interestingly, these results seem to apply to a wide variety of models and parameter regimes.

Continuous matrix product states with periodic boundary conditions and an application to atomtronics

We introduce a time evolution algorithm for one-dimensional quantum field theories with periodic boundary conditions. This is done by applying the Dirac-Frenkel time-dependent variational principle to the set of translational invariant continuous matrix product states with periodic boundary conditions. Moreover, the ansatz is accompanied with additional boundary degrees of freedom to study quantum impurity problems. The algorithm allows for a cutoff in the spectrum of the transfer matrix and thus has an efficient computational scaling. In particular we study the prototypical example of an atomtronic system - an interacting Bose gas rotating in a ring shaped trap in the presence of a localised barrier potential.

Low-energy physics of three-orbital impurity model with Kanamori interaction

We discuss the low-energy physics of the three-orbital Anderson impurity model with the Coulomb interaction term of the Kanamori form which has orbital SO(3) and spin SU(2) symmetry and describes systems with partially occupied ${t}_{2g}$ shells. We focus on the case with two electrons in the impurity that is relevant to Hund's metals. Using the Schrieffer-Wolff transformation we derive an effective Kondo model with couplings between the bulk and impurity electrons expressed in terms of spin, orbital, and orbital quadrupole operators. The bare spin-spin Kondo interaction is much smaller than the orbit-orbit and spin-orbital couplings or is even ferromagnetic. Furthermore, the perturbative scaling equations indicate faster renormalization of the couplings related to orbital degrees of freedom compared to spin degrees of freedom. Both mechanisms lead to a slow screening of the local spin moment. The model thus behaves similarly to the related quantum impurity problem with a larger SU(3) orbital symmetry (Dworin-Narath interaction) where this was first observed. We find that the two problems actually describe the same low-energy physics since the SU(3) symmetry is dynamically established through the renormalization of the splittings between the orbital and quadrupole coupling constants to zero. The perturbative renormalization group results are corroborated with the numerical-renormalization group (NRG) calculations. The dependence of spin Kondo temperatures and orbital Kondo temperatures as a function of interaction parameters, the hybridization, and the impurity occupancy is calculated and discussed.

Hybrid Quantum-Classical Approach to Correlated Materials

Recent improvements in control of quantum systems make it seem feasible to finally build a quantum computer within a decade. While it has been shown that such a quantum computer can in principle solve certain small electronic structure problems and idealized model Hamiltonians, the highly relevant problem of directly solving a complex correlated material appears to require a prohibitive amount of resources. Here, we show that by using a hybrid quantum-classical algorithm that incorporates the power of a small quantum computer into a framework of classical embedding algorithms, the electronic structure of complex correlated materials can be efficiently tackled using a quantum computer. In our approach, the quantum computer solves a small effective quantum impurity problem that is self-consistently determined via a feedback loop between the quantum and classical computation. Use of a quantum computer enables much larger and more accurate simulations than with any known classical algorithm, and will allow many open questions in quantum materials to be resolved once a small quantum computer with around one hundred logical qubits becomes available.

Non-linear quantum-classical scheme to simulate non-equilibrium strongly correlated fermionic many-body dynamics.

We propose a non-linear, hybrid quantum-classical scheme for simulating non-equilibrium dynamics of strongly correlated fermions described by the Hubbard model in a Bethe lattice in the thermodynamic limit. Our scheme implements non-equilibrium dynamical mean field theory (DMFT) and uses a digital quantum simulator to solve a quantum impurity problem whose parameters are iterated to self-consistency via a classically computed feedback loop where quantum gate errors can be partly accounted for. We analyse the performance of the scheme in an example case.

Interleaved numerical renormalization group as an efficient multiband impurity solver

Quantum impurity problems can be solved using the numerical renormalization group (NRG), which involves discretizing the free conduction electron system and mapping to a `Wilson chain'. It was shown recently that Wilson chains for different electronic species can be interleaved by use of a modified discretization, dramatically increasing the numerical efficiency of the RG scheme [Phys. Rev. B 89, 121105(R) (2014)]. Here we systematically examine the accuracy and efficiency of the `interleaved' NRG (iNRG) method in the context of the single impurity Anderson model, the two-channel Kondo model, and a three-channel Anderson-Hund model. The performance of iNRG is explicitly compared with `standard' NRG (sNRG): when the average number of states kept per iteration is the same in both calculations, the accuracy of iNRG is equivalent to that of sNRG but the computational costs are signifficantly lower in iNRG when the same symmetries are exploited. Although iNRG weakly breaks SU(N) channel symmetry (if present), both accuracy and numerical cost are entirely competitive with sNRG exploiting full symmetries. iNRG is therefore shown to be a viable and technically simple alternative to sNRG for high-symmetry models. Moreover, iNRG can be used to solve a range of lower-symmetry multiband problems that are inaccessible to sNRG.

TRIQS/CTHYB: A continuous-time quantum Monte Carlo hybridisation expansion solver for quantum impurity problems

We present TRIQS/CTHYB, a state-of-the art open-source implementation of the continuous-time hybridisation expansion quantum impurity solver of the TRIQS package. This code is mainly designed to be used with the TRIQS library in order to solve the self-consistent quantum impurity problem in a multi-orbital dynamical mean field theory approach to strongly-correlated electrons, in particular in the context of realistic electronic structure calculations. It is implemented in C++ for efficiency and is provided with a high-level Python interface. The code ships with a new partitioning algorithm that divides the local Hilbert space without any user knowledge of the symmetries and quantum numbers of the Hamiltonian. Furthermore, we implement higher-order configuration moves and show that such moves are necessary to ensure ergodicity of the Monte Carlo in common Hamiltonians even without symmetry-breaking. Program summaryProgram title: TRIQS/CTHYBCatalogue identifier: AEYU_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEYU_v1_0.htmlProgram obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland.Licensing provisions: GNU General Public Licence (GPLv3)No. of lines in distributed program, including test data, etc.: 159,017No. of bytes in distributed program, including test data, etc.: 10,215,893Distribution format: tar.gzProgramming language: C++/Python.Computer: Any architecture with suitable compilers including PCs and clusters.Operating system: Unix, Linux, OSX.RAM: Highly problem-dependentClassification: 7.3, 4.4.External routines: TRIQS, cmake.Nature of problem: Accurate solvers for quantum impurity problems are needed in condensed matter theory.Solution method: We present an efficient C++/Python open-source implementation of a continuous-time hybridisation expansion solver.Running time: Tests take less than a minute. Otherwise it is highly problem dependent (from minutes to several days).