We apply the unbiased weak-coupling continuous time quantum Monte Carlo (CTQMC) method to review the physics of a single magnetic impurity coupled to s-wave superconducting leads described by the BCS reduced Hamiltonian. As a function of the superconducting gap $Δ$, we study the signature of the first order transition between the singlet and doublet (local moment) states on various quantities. In particular we concentrate on the Josephson current with 0 to $π$ phase shift, the crossing of the Andreev bound states in the single particle spectral function, as well as the local dynamical spin structure factor. Within DMFT, this impurity problem provides a link to the periodic Anderson model with superconducting conduction electrons (BCS-PAM). The first order transition observed in the impurity model is reproduced in the BCS-PAM and is signalized by the crossing of the low energy excitations in the local density of states. The momentum resolved single particle spectral function in the singlet state reveals the coherent, Bloch-like, superposition of Andreev bound states. In the doublet or local moment phase the single particle spectral function is characterized by incoherent quasiparticle excitations.
Strange metallicity is now a pseudonym for a novel metallic state exhibiting anomalous infra-red (branch-cut) continuum features in one and two particle responses. Here, we employ dynamical mean-field theory (DMFT) using very low-temperature continuous-time-quantum Monte-Carlo (CTQMC) solver for an extended periodic Anderson model (EPAM) model to investigate unusual magnetic fluctuations in the strange metal. We show how extinction of Landau quasiparticles in the orbital selective Mott phase (OSMP) leads to (i) qualitative explication of strange transport features and (ii) anomalous quantum cr…
We present numerical results of a model calculation for the 3He bilayer system, which captures the interplay between fast and slow dynamics of the different layers and incorporates an independent scale for the three body ring exchange. By means of Cluster-DMFT+CTQMC, we find remarkable similarities with the experiments: a suppression of the coherence temperature upon approaching the solidification point of the first layer accompanied by the onset of strong ferromagnetic correlations within the first layer. Based on the consistent results for different cluster sizes we conjecture a first-order …
We present ComCTQMC, a GPU accelerated quantum impurity solver. It uses the continuous-time quantum Monte Carlo (CTQMC) algorithm wherein the partition function is expanded in terms of the hybridisation function (CT-HYB). ComCTQMC supports both partition and worm-space measurements, and it uses improved estimators and the reduced density matrix to improve observable measurements whenever possible. ComCTQMC efficiently measures all one and two-particle Green's functions, all static observables which commute with the local Hamiltonian, and the occupation of each impurity orbital. ComCTQMC can so…
Bayesian parametric analytic continuation (BPAC) is proposed for the analytic continuation of noisy imaginary-time Green's function data as, e.g., obtained by continuous-time quantum Monte Carlo simulations (CTQMC). Within BPAC, the spectral function is inferred from a suitable set of parametrized basis functions. Bayesian model comparison then allows to assess the reliability of different parametrizations. The required evidence integrals of such a model comparison are determined by nested sampling. Compared to the maximum entropy method (MEM), routinely used for the analytic continuation of C…
This paper explores the energy scales of the doped Anderson lattice model using dynamical mean-field theory (DMFT), using a continuous-time Quantum Monte Carlo (CTQMC) impurity solver. We show that the low temperature properties of the lattice can not be scaled using the single ion local Kondo temperature $T_K$ but instead are governed by a doping-dependent coherence temperature $T*$ which can be used to scale the temperature dependence of the spectral function, transport properties, and entropy. At half filling $T*$ closely approximates the single ion $T_K$, but as the filling $n_c$ is reduce…
Recently solvers for the Anderson impurity model (AIM) working directly on the real-frequency axis have gained much interest. A simple and yet frequently used impurity solver is exact diagonalization (ED), which is based on a discretization of the AIM bath degrees of freedom. Usually, the bath parameters cannot be obtained directly on the real-frequency axis, but have to be determined by a fit procedure on the Matsubara axis. In this work we present an approach where the bath degrees of freedom are first discretized directly on the real-frequency axis using a large number of bath sites ($\appr…
We study the dynamics of the quenched Anderson model at finite temperature using matrix product states. Exploiting a chain mapping for the electron bath, we investigate the entanglement structure in the MPS for various orderings of the two chains, which emerge from the thermofield transformation employed to deal with nonzero temperature. We show that merging both chains can significantly lower the entanglement at finite temperatures as compared to an intuitive nearest-neighbor implementation of the Hamiltonian. Analyzing the population of the free bath modes -- possible when simulating the ful…
We investigate the interplay between the Kondo effect and the ferromagnetism by an one dimension Anderson impurity model with a spin partially polarized bath, using the projective truncation approximation under Lacroix basis.The equal-time spatial spin-spin correlation function (SSCF) is calculated. For the case of spin-unpolarized conduction electrons, it agrees qualitatively with the results from density matrix renormalization group (DMRG). For system with partially spin-polarized conduction electrons, an oscillation in the envelope of SSCF emerges due to the beating of two Friedel oscillati…
We study a particle which propagates in a one dimensional strong random potential and is coupled to a bosonic bath. We independently test various properties of bosons (hopping term, hard-core effects and generic boson-boson interaction) and show that bosonic itineracy is the essential ingredient governing the dynamics of the particle. Coupling of the particle to itinerant phonons or hard core bosons alike leads to delocalization of the particle by virtue of a subdiffusive (or diffusive) spread from the initially localized state. Delocalization remains in effect even when the boson frequency an…
We study the growth of entanglement entropy and bond dimension with time in density matrix renormalization group simulations of the periodically driven single-impurity Anderson model. The growth of entanglement entropy is found to be related to the ordering of the bath orbitals in the matrix product states of the bath and to the relation of the driving period $T$ to the convergence radius of the Floquet-Magnus expansion. Reordering the bath orbitals in the matrix product state by their Floquet quasi-energy is found to reduce the exponential growth rate of the computation time at intermediate d…
The Dynamical Mean-Field theory (DMFT) approach to the Hubbard model requires a method to solve the problem of a quantum impurity in a bath of non-interacting electrons. Iterated Perturbation Theory (IPT) has proven its effectiveness as a solver in many cases of interest. Based on general principles and on comparisons with an essentially exact Continuous-Time Quantum Monte Carlo (CTQMC) solver, here we show that the standard implementation of IPT fails away from half-filling when the interaction strength is much larger than the bandwidth. We propose a slight modification to the IPT algorithm t…
We address the phenomenon of critical Kondo destruction in pseudogap Bose-Fermi Anderson and Kondo quantum impurity models. These models describe a localized level coupled both to a fermionic bath having a density of states that vanishes like |ε|^r at the Fermi energy (ε=0) and, via one component of the impurity spin, to a bosonic bath having a sub-Ohmic spectral density proportional to |ω|^s. Each bath is capable by itself of suppressing the Kondo effect at a continuous quantum phase transition. We study the interplay between these two mechanisms for Kondo destruction using continuous-time qu…
We describe a variational approach to solving Anderson impurity models by means of exact diagonalization. Optimized parameters of a discretized auxiliary model are obtained on the basis of the Peierls-Feynman-Bogoliubov principle. Thereby, the variational approach resolves ambiguities related with the bath discretization, which is generally necessary to make Anderson impurity models tractable by exact diagonalization. The choice of variational degrees of freedom made here allows systematic improvements of total energies over mean field decouplings like Hartree-Fock. Furthermore, our approach a…
The Distributional Exact Diagonalization (DED) scheme is applied to the description of Kondo physics in the Anderson impurity model. DED maps Anderson's problem of an interacting impurity level coupled to an infinite bath onto an ensemble of finite Anderson models, each of which can be solved by exact diagonalization. An approximation to the self-energy of the original infinite model is then obtained from the ensemble averaged self-energy. Using Friedel's sum rule, we show that the particle number constraint, a central ingredient of the DED scheme, ultimately imposes Fermi liquid behavior on t…
We perform a detailed comparison of two Matrix Product States (MPS) based time evolution algorithms for Anderson Impurity Models. To describe the bath, we use both the star-geometry as well as the commonly employed Wilson chain geometry. For each bath geometry, we use either the Time Dependent Variational Principle (TDVP) or the Time Evolving Block Decimation (TEBD) to perform the time evolution. To apply TEBD for the star-geometry, we use a specially adapted algorithm that can deal with the long-range coupling terms. Analyzing the major sources of errors, one expects them to be proportional t…
We study the growth of entanglement entropy in density matrix renormalization group calculations of the real-time quench dynamics of the Anderson impurity model. We find that with appropriate choice of basis, the entropy growth is logarithmic in both the interacting and noninteracting single-impurity models. The logarithmic entropy growth is understood from a noninteracting chain model as a critical behavior separating regimes of linear growth and saturation of entropy, corresponding respectively to an overlapping and gapped energy spectra of the set of bath states. We find that with an approp…
In quantum critical heavy fermion systems, local moments are coupled to both collective spin fluctuations and conduction electrons. As such, the Bose-Fermi Kondo model, describing the coupling of a local moment to both a bosonic and a fermionic bath, has been of extensive interest. For the model in the presence of SU(2) spin rotational symmetry, questions have been raised about its phase diagram. Here we develop a version of continuous-time Quantum Monte Carlo (CT-QMC) method suitable for addressing this issue; this procedure can reach sufficiently low temperatures while preserving the SU(2) s…
We study the competition between Kondo physics and dissipation within an Anderson model of a magnetic impurity level that hybridizes with a metallic host and is also coupled, via the impurity charge, to the displacement of a bosonic bath having a spectral density proportional to ω^s. As the impurity-bath coupling increases from zero, the effective Coulomb interaction between two electrons in the impurity level is progressively renormalized from its repulsive bare value until it eventually becomes attractive. For weak hybridization, this renormalization in turn produces a crossover from a conve…
A method, called the adaptive cluster approximation (ACA), for single-impurity Anderson models is proposed. It is based on reduced density-matrix functional theory, where the one-particle reduced density matrix is used as the basic variable. The adaptive cluster approximation introduces a unitary transformation of the bath states such that the effect of the bath is concentrated to a small cluster around the impurity. For this small effective system one can then either calculate the reduced density-matrix functional numerically exact from Levy's constrained-search formalism or approximate it by…
We show that the functional renormalization group is a numerically cheap method to obtain the low-energy behavior of the Anderson impurity model describing a localized interacting electron coupled to a bath of conduction electrons. Our approach uses an external magnetic field as flow parameter, partial bosonization of the transverse spin fluctuations, and frequency-independent interaction vertices which are fixed by Ward identities. We calculate the quasi-particle residue and the spin susceptibility in the particle-hole symmetric case and obtain excellent agreement with the Bethe ansatz result…
We present an alternative functional renormalization group (fRG) approach to the single-impurity Anderson model at finite temperatures. Starting with the exact self-energy and interaction vertex of a small system ('core') containing a correlated site, we switch on the hybridization with a non-interacting bath in the fRG-flow and calculate spectra of the correlated site. Different truncations of the RG-flow-equations and choices of the core are compared and discussed. Furthermore we calculate the linear conductance and the magnetic susceptibility as functions of temperature and interaction stre…
Efficient low temperature simulations for fermionic reservoirs with the hierarchical equations of motion method: Application to the Anderson impurity model
Tensor network influence functionals in the continuous-time limit: connections to quantum embedding, bath discretization, and higher-order time propagation
We investigate the influence of an additional bosonic bath onto the real-time dynamics of a localized orbital coupled to conduction band with an energy-dependent coupling function $Γ(\varepsilon) \propto |\varepsilon|^r$. Recently, a rich phase diagram has been found in this Bose-Fermi Anderson model, where the transitions between competing ground states are governed by quantum critical points. In addition to a transition between a Kondo singlet and a local moment, a localized phase has been established once the coupling to a sub-ohmic bosonic bath exceeds a critical value. Using the time-depe…
In a previous work (N. H. Tong, Phys. Rev. B 92, 165126 (2015)), an equation-of-motion based series expansion formalism was used to do the second-order strong-coupling expansion for the single-particle Green function of the Anderson impurity model. In this paper, we improve this theory in two aspects. We first use a more accurate scheme to self-consistently calculate the averages that appear in G1. In the resummation process, we use updated coefficients for the continued fraction, guided by the formally exact continued fraction from the Mori-Zwanzig theory. These changes lead to more accurate …
Ergodicity in a hole-doped Anderson spin insulator
National Research University Higher School of Economics（国立高等经济大学）；Russian Quantum Center（俄罗斯量子中心）；International Solvay Institutes（国际索尔维研究所）；Center for Nonlinear Phenomena and Complex Systems, Université Libre de Bruxelles (U.L.B.)（布鲁塞尔自由大学非线性现象与复杂系统中心）；Moscow Institute of Physics and Technology（莫斯科物理技术学院）；Université Paris-Saclay（巴黎萨克雷大学）；Van der Waals–Zeeman Institute, Institute of Physics, University of Amsterdam（阿姆斯特丹大学范德瓦尔斯-泽曼物理研究所）
We employ the periodic Anderson model with superconducting correlations in the conduction band at half filling to study the behavior of the in-gap bands in a heterostructure consisting of a molecular layer deposited on the surface of a conventional superconductor. We use the dynamical mean-field theory to map the lattice model on the superconducting single impurity model with self-consistently determined bath and use the continuous-time hybridization expansion (CT-HYB) quantum Monte Carlo and the iterative perturbation theory (IPT) as solvers for the impurity problem. We present phase diagrams…
Improved time-translationally invariant tensor network influence functional method for Anderson impurity problems
State Key Laboratory of Precision and Intelligent Chemistry, University of Science and Technology of China（中国科学技术大学精密与智能化学国家重点实验室）；College of Science, National University of Defense Technology（国防科技大学理学院）
The dynamical interplay between electron-electron interactions and electron-phonon coupling is investigated within the Anderson-Holstein model, a minimal model for open quantum systems that embody these effects. The influence of phonons on spectral and transport properties is explored in equilibrium, for non-equilibrium steady state and for transient dynamics after a quench. Both the particle-hole symmetric and the more generic particle-hole asymmetric cases are studied. The treatment is based on two complementary non-crossing approximations, the first of which is constructed around the weak-c…
We study the single impurity Anderson model by means of cluster perturbation theory and the variational cluster approach (VCA). An expression for the VCA grand potential for a system in a non interacting bath is presented. Results for the single-particle dynamics in different parameter regimes are shown to be in good agreement with established renormalization group results. We aim at a broad and comprehensive overview of the capabilities and shortcomings of the methods. We address the question to what extent the elusive low energy properties of the model are reproducible within the framework o…
We study the property of a magnetic impurity on a single-layer graphene within an Anderson impurity model. Due to the vanishing local density of states at the Fermi level in graphene, the impurity spin cannot be effectively screened out. Treating the problem within the Gutzwiller approximation, we found a region in the parameter space of $U$-$E^f$ where the impurity is in the local moment state, which is characterized by a zero effective hybridization between the bath electron and the magnetic impurity. Here $U$ is the onsite Coulomb repulsion of the impurity electrons and $E^f$ the impurity e…
We present a very efficient solver for the general Anderson impurity problem. It is based on the perturbation around a solution obtained from exact diagonalization using a small number of bath sites. We formulate a perturbation theory which is valid for both weak and strong coupling and interpolates between these limits. Good agreement with numerically exact quantum Monte-Carlo results is found for a single bath site over a wide range of parameters. In particular, the Kondo resonance in the intermediate coupling regime is well reproduced for a single bath site and the lowest order correction. …
We describe an aberration of the resampling estimator for the Green's function customarily used in hybridization expansion continuous-time quantum Monte Carlo. It occurs due to Pauli principle constraints in calculations of Anderson impurity models with baths consisting of a discrete energy spectrum. We identify the missing Feynman diagrams, characterize the affected models and discuss implications as well as solutions. This issue does not occur when using worm sampling or in the presence of continuous baths. However certain energy spectra can be inherently close to a discrete limit, and we ex…
The semi-Dirac semi-Weyl semi-metal has been of interest in recent years due to its naturally occurring point Fermi surface and the associated exotic band-structure near the Fermi surface, which is linear (graphene-like) in one direction of the Brillouin zone, but quadratic in a direction perpendicular to it. In this paper the effect of a magnetic adatom impurity in a semi-Dirac system is studied. As in a metal, the magnetic impurity in a semi-Dirac system interacts with the sea of conduction electrons and gives rise to magnetism. The transition of the semi-Dirac system from the non-magnetic t…
We present a detailed study of the spectral properties of a locally correlated site embedded in a BCS superconducting medium. To this end the Anderson impurity model with superconducting bath is analysed by numerical renormalisation group (NRG) calculations. We calculate one and two-particle dynamic response function to elucidate the spectral excitation and the nature of the ground state for different parameter regimes with and without particle-hole symmetry. The position and weight of the Andreev bound states is given for all relevant parameters. We also present phase diagrams for the differe…
We present a generalization of the recently developed dual fermion approach introduced for correlated lattices to non-equilibrium problems. In its local limit, the approach has been used to devise an efficient impurity solver, the superperturbation solver for the Anderson impurity model (AIM). Here we show that the general dual perturbation theory can be formulated on the Keldysh contour. Starting from a reference Hamiltonian system, in which the time-dependent solution is found by exact diagonalization, we make a dual perturbation expansion in order to account for the relaxation effects from …
We investigate quantum impurity problems, where a local magnetic moment is coupled to the spin density of a bosonic environment, leading to bosonic versions of the standard Kondo and Anderson impurity models. In a physical situation, these bosonic environments can correspond either to deconfined spinons in certain classes of Z_2 frustrated antiferromagnets, or to particles in a multicomponent Bose gase (in which case the spin degree of freedom is attributed to hyperfine levels). Using renormalization group techniques, we establish that our impurity models, which feature an exchange interaction…
We here present how a self-consistent solution of the dynamical mean field theory equations can be obtained using exact diagonalization of an Anderson impurity model with accuracies comparable to those found using renormalization group or quantum Monte Carlo methods. We show how one can solve a correlated quantum impurity coupled to several hundred uncorrelated bath sites, using a restricted active basis set. The number of bath sites determines the resolution of the obtained spectral function, which consists of peaks roughly spaced by the band width divided by the number of bath sites. The sel…
Nonequilibrium dynamical mean-field theory (DMFT) solves correlated lattice models by obtaining their local correlation functions from an effective model consisting of a single impurity in a self-consistently determined bath. The recently developed mapping of this impurity problem from the Keldysh time contour onto a time-dependent single-impurity Anderson model (SIAM) [C. Gramsch et al., Phys. Rev. B 88, 235106 (2013)] allows one to use wave function-based methods in the context of nonequilibrium DMFT. Within this mapping, long times in the DMFT simulation become accessible by an increasing n…
We extend the numerical renormalization-group method to treat Bose-Fermi Kondo models (BFKMs) describing a local moment coupled both to a conduction band and to a dissipative bosonic bath representing, e.g., lattice or spin collective excitations of the environment. We apply the method to the Ising-symmetry BFKM with a structureless band and a bath spectral function η(ω)\propto ω^s. The method is valid for all bath exponents s and all temperatures T. For 0<s<1, the range of interest in the context of heavy-fermion quantum criticality, an interacting critical point, characterized by hyperscalin…
We analyze the process of thermalization, dynamics and the eigenstate thermalization hypothesis (ETH) for the single impurity Anderson model, focusing on the Kondo regime. For this we construct the complete eigenbasis of the Hamiltonian using the numerical renormalization group (NRG) method in the language of the matrix product states. It is a peculiarity of the NRG that while the Wilson chain is supposed to describe a macroscopic bath, very few single particle excitations already suffice to essentially thermalize the impurity system at finite temperature, which amounts to having added a macro…
We study an Anderson impurity embedded in a d-wave superconductor carrying a supercurrent. The low-energy impurity behavior is investigated by using the numerical renormalization group method developed for arbitrary electronic bath spectra. The results explicitly show that the local impurity state is completely screened upon the non-zero current intensity. The impurity quantum criticality is in accordance with the well-known Kosterlitz-Thouless transition.
The Kondo effect is an ubiquitous phenomenon appearing at low temperature in quantum confined systems coupled to a continuous bath. Efforts in understanding and controlling it have triggered important developments across several disciplines of condensed matter physics. A recurring pattern in these studies is that the suppression of the Kondo effect often results in intriguing physical phenomena such as impurity quantum phase transitions or non-Fermi-liquid behavior. We show that the fidelity susceptibility is a sensitive indicator for such phenomena because it quantifies the sensitivity of the…
We study electronic transport in Anderson insulators with strong Coulomb interactions in dimensions d>=2. Close to the metal insulator transition where the single particle localization length is much larger than interparticle-distance, the interactions lead to a strongly correlated quantum glass phase. Even though single particle excitations are localized and the system is insulating, there are collective electronic modes which remain delocalized down to parametrically small energies. These collective excitations serve as a continuous bath which can provide the activation energy for variable r…
We develop a method for calculating the self-energy of a quantum impurity coupled to a continuous bath by stochastically generating a distribution of finite Anderson models that are solved by exact diagonalization, using the noninteracting local spectral function as a probability distribution for the sampling. The method enables calculation of the full analytic self-energy and single-particle Green's function in the complex frequency plane, without analytic continuation, and can be used for both finite and zero temperature at arbitrary fillings. Results are in good agreement with imaginary fre…
We present a tensor network especially suited for multi-orbital Anderson impurity models and as an impurity solver for multi-orbital dynamical mean-field theory (DMFT). The solver works directly on the real-frequency axis and yields very high spectral resolution at all frequencies. We use a large number $\left(\mathcal{O}(100)\right)$ of bath sites, and therefore achieve an accurate representation of the bath. The solver can treat full rotationally invariant interactions with reasonable numerical effort. We show the efficiency and accuracy of the method by a benchmark for the testbed material …
The numerical renormalization group method is used to investigate zero temperature phase transitions in quantum impurity systems, in particular in the particle-hole symmetric soft-gap Anderson model. The model displays two stable phases whose fixed points can be built up of non-interacting single-particle states. In contrast, the quantum phase transitions turn out to be described by interacting fixed points, and their excitations cannot be described in terms of free particles. We show that the structure of the many-body spectrum of these critical fixed points can be understood using renormaliz…
We present a quantum embedding methodology to resolve the Anderson impurity model in the context of dynamical mean-field theory, based on an extended exact diagonalization method. Our method provides a maximally localized quantum impurity model, where the non-local components of the correlation potential remain minimal. This method comes at a large benefit, as the environment used in the quantum embedding approach is described by propagating correlated electrons and hence offers a polynomial increase $O(N^4)$ of the number of degrees of freedom for the embedding mapping without adding bath sit…
This PhD thesis conducts a focused study of strongly correlated materials with localized electron orbitals. We have studied two real materials (LuNiO$_3$ and VO$_2$) and one model system, i.e., the Anderson impurity model. The thesis is divided into two parts. In the first part, we use the DFT+$U$ method, to calculate the equilibrium phase transitions of LuNiO$_3$ as an example of rare-earth nickelates under a substrate-induced strain, and the nonequilibrium phase transitions of VO$_2$ as an example of narrow-gap Mott insulators under laser-pulse-induced photoexcitations. The effect of adding …
We study the effect of electron correlations on a system consisting of a single-level quantum dot with local Coulomb interaction attached to two superconducting leads. We use the single-impurity Anderson model with BCS superconducting baths to study the interplay between the proximity induced electron pairing and the local Coulomb interaction. We show how to solve the model using the continuous-time hybridization-expansion quantum Monte Carlo method. The results obtained for experimentally relevant parameters are compared with results of self-consistent second order perturbation theory as well…
