Quantum Impurity Problems Research Articles

Infinite Grassmann time-evolving matrix product operator method for zero-temperature equilibrium quantum impurity problems

Infinite Grassmann time-evolving matrix product operator method for zero-temperature equilibrium quantum impurity problems

Solving equilibrium quantum impurity problems on the L-shaped Kadanoff-Baym contour

Solving equilibrium quantum impurity problems on the L-shaped Kadanoff-Baym contour

Probing Polaron Clouds by Rydberg Atom Spectroscopy.

In recent years, Rydberg excitations in atomic quantum gases have become a successful platform to explore quantum impurity problems. A single impurity immersed in a Fermi gas leads to the formation of a polaron, a quasiparticle consisting of the impurity being dressed by the surrounding medium. With a radius of about the Fermi wavelength, the density profile of a polaron cannot be explored using insitu optical imaging techniques. In this Letter, we propose a new experimental measurement technique that enables the insitu imaging of the polaron cloud in ultracold quantum gases. The impurity atom induces the formation of a polaron cloud and is then excited to a Rydberg state. Because of the mesoscopic interaction range of Rydberg excitations, which can be tuned by the principal numbers of the Rydberg state, atoms extracted from the polaron cloud form dimers with the impurity. By performing first principle calculations of the absorption spectrum based on a functional determinant approach, we show how the occupation of the dimer state can be directly observed in spectroscopy experiments and can be mapped onto the density profile of the gas particles, hence providing a direct, real-time, and insitu measure of the polaron cloud.

Grassmann time-evolving matrix product operators for equilibrium quantum impurity problems

Tensor-network-based methods are promising candidates to solve quantum impurity problems (QIP). They are free of sampling noises and the sign problem compared to state-of-the-art continuous-time quantum Monte Carlo methods. Recent progress made in tensor-network-based impurity solvers is to use the Feynman–Vernon influence functional to integrate out the bath analytically, retaining only the impurity dynamics and representing it compactly as a matrix product state. The recently proposed Grassmann time-evolving matrix product operator (GTEMPO) method is one of the representative methods in this direction. In this work, we systematically study the performance of GTEMPO in solving equilibrium QIPs at a finite temperature with a semicircular spectrum density of the bath. Our results show that its computational cost would generally increase as the temperature goes down and scale exponentially with the number of orbitals. In particular, the single-orbital Anderson impurity model can be efficiently solved with this method, for two orbitals we estimate that one could possibly reach inverse temperature β ≈ 20 if high-performance computing techniques are utilized, while beyond that only very high-temperature regimes can be reached in the current formalism. Our work paves the way to apply GTEMPO as an imaginary-time impurity solver.

Equilibrium quantum impurity problems via matrix product state encoding of the retarded action

Equilibrium quantum impurity problems via matrix product state encoding of the retarded action

Universal scaling of tunable Yu-Shiba-Rusinov states across the quantum phase transition

Quantum magnetic impurities give rise to a wealth of phenomena attracting tremendous research interest in recent years. On a normal metal, magnetic impurities generate the correlation-driven Kondo effect. On a superconductor, bound states emerge inside the superconducting gap called the Yu-Shiba-Rusinov (YSR) states. Theoretically, quantum impurity problems have been successfully tackled by numerical renormalization group (NRG) theory, where the Kondo and YSR physics are shown to be unified and the normalized YSR energy scales universally with the Kondo temperature divided by the superconducting gap. However, experimentally the Kondo temperature is usually extracted from phenomenological approaches, which gives rise to significant uncertainties and cannot account for magnetic fields properly. Using scanning tunneling microscopy at 10 mK, we apply a magnetic field to several YSR impurities on a vanadium tip to reveal the Kondo effect and employ the microscopic single impurity Anderson model with NRG to fit the Kondo spectra in magnetic fields accurately and extract the corresponding Kondo temperature unambiguously. Some YSR states move across the quantum phase transition (QPT) due to the changes in atomic forces during tip approach, yielding a continuous universal scaling with quantitative precision for quantum spin-frac{1}{2} impurities.

Efficient method for quantum impurity problems out of equilibrium

We introduce an efficient method to simulate dynamics of an interacting quantum impurity coupled to non-interacting fermionic reservoirs. Viewing the impurity as an open quantum system, we describe the reservoirs by their Feynman-Vernon influence functionals (IF). The IF are represented as matrix-product states in the temporal domain, which enables an efficient computation of dynamics for arbitrary interactions. We apply our method to study quantum quenches and transport in an Anderson impurity model, including highly non-equilibrium setups, and find favorable performance compared to state-of-the-art methods. The computational resources required for an accurate computation of dynamics scale polynomially with evolution time, indicating that a broad class of out-of-equilibrium quantum impurity problems are efficiently solvable. This approach will provide new insights into dynamical properties of mesoscopic devices and correlated materials.

Learning Feynman Diagrams with Tensor Trains

We use tensor network techniques to obtain high-order perturbative diagrammatic expansions for the quantum many-body problem at very high precision. The approach is based on a tensor train parsimonious representation of the sum of all Feynman diagrams, obtained in a controlled and accurate way with the tensor cross interpolation algorithm. It yields the full time evolution of physical quantities in the presence of any arbitrary time-dependent interaction. Our benchmarks on the Anderson quantum impurity problem, within the real-time nonequilibrium Schwinger-Keldysh formalism, demonstrate that this technique supersedes diagrammatic quantum Monte Carlo by orders of magnitude in precision and speed, with convergence rates 1/N2 or faster, where N is the number of function evaluations. The method also works in parameter regimes characterized by strongly oscillatory integrals in high dimension, which suffer from a catastrophic sign problem in quantum Monte Carlo calculations. Finally, we also present two exploratory studies showing that the technique generalizes to more complex situations: a double quantum dot and a single impurity embedded in a two-dimensional lattice.11 MoreReceived 13 July 2022Revised 5 September 2022Accepted 8 September 2022DOI:https://doi.org/10.1103/PhysRevX.12.041018Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article’s title, journal citation, and DOI.Published by the American Physical SocietyPhysics Subject Headings (PhySH)Physical SystemsQuantum dotsTechniquesDiagrammatic methodsGreen's function methodsMachine learningQuantum Monte CarloSingle impurity modelTensor network methodsCondensed Matter, Materials & Applied Physics

EDIpack: A parallel exact diagonalization package for quantum impurity problems

We present EDIpack, an exact diagonalization package to solve generic quantum impurity problems. The algorithm includes a generalization of the look-up method introduced in Ref. [1] and enables a massively parallel execution of the matrix-vector linear operations required by Lanczos and Arnoldi algorithms. We show that a suitable Fock basis organization is crucial to optimize the inter-processors communication in a distributed memory setup and to reach sub-linear scaling in sufficiently large systems. We discuss the algorithm in details indicating how to deal with multiple orbitals and electron-phonon coupling. Finally, we outline the download, installation and functioning of the package. Program summaryProgram title: EDIpackCPC Library link to program files:https://doi.org/10.17632/2hxhw9zjg9.1Code Ocean capsule:https://codeocean.com/capsule/3537659Licensing provisions: GPLv3Programming language: Fortran, PythonExternal dependencies: CMake (>=3.0.0), Scifortran, MPINature of problem: The solution of multi-orbital quantum impurity systems at zero or low temperatures, including the effective description of lattice models of strongly correlated electrons, are difficult to determine.Solution method: Use parallel exact diagonalization algorithm to compute the low lying spectrum and evaluate dynamical correlation functions.

Universal Thermal Entanglement of Multichannel Kondo Effects.

Quantum entanglement between an impurity and its environment is expected to be central in quantum impurity problems. We develop a method to compute the entanglement in spin-1/2 impurity problems, based on the entanglement negativity and the boundary conformal field theory (BCFT). Using the method, we study the thermal decay of the entanglement in the multichannel Kondo effects. At zero temperature, the entanglement has the maximal value independent of the number of the screening channels. At low temperature, the entanglement exhibits a power-law thermal decay. The power-law exponent equals two times of the scaling dimension of the BCFT boundary operator describing the impurity spin, and it is attributed to the energy-dependent scaling behavior of the entanglement in energy eigenstates. These agree with numerical renormalization group results, unveiling quantum coherence inside the Kondo screening length.

Nontrivial fixed points and truncated SU(4) Kondo models in a quasi-quartet multipolar quantum impurity problem

The multipolar Kondo problem, wherein the quantum impurity carries higher-rank multipolar moments, has seen recent theoretical and experimental interest due to proposals of novel non-Fermi liquid states and the availability of a variety of material platforms. The multipolar nature of local moments, in conjunction with constraining crystal field symmetries, leads to a vast array of possible interactions and resulting non-Fermi liquid ground states. Previous works on Kondo physics have typically focused on impurities that have two degenerate internal states. In this work, inspired by recent experiments on the tetragonal material ${\mathrm{YbRu}}_{2}{\mathrm{Ge}}_{2}$, which has been shown to exhibit a local moment with a quasi-fourfold degenerate ground state, we consider the Kondo effect for such a quasi-quartet multipolar impurity. In the tetragonal crystal field environment, the local moment supports dipolar, quadrupolar, and octupolar moments, which interact with conduction electrons in entangled spin and orbital states. Using renormalization group analysis, we uncover a number of emergent quantum ground states characterized by nontrivial fixed points. It is shown that these previously unidentified fixed points are described by truncated SU(4) Kondo models, where only some of the SU(4) generators (representing the impurity degrees of freedom) are coupled to conduction electrons. Such novel nontrivial fixed points are unique to the quasi-quartet multipolar impurity, reinforcing the idea that an unexplored rich diversity of phenomena may be produced by multipolar quantum impurity systems.

Quantum impurity models using superpositions of fermionic Gaussian states: Practical methods and applications

The coherent superposition of nonorthogonal fermionic Gaussian states has been shown to be an efficient approximation to the ground states of quantum impurity problems [Bravyi and Gosset, Commun. Math. Phys. 356, 451 (2017)]. We propose a practical approach for performing a variational calculation based on such states. Our method is based on approximate imaginary-time equations of motion that decouple the dynamics of each Gaussian state forming the ansatz. It is independent of the lattice connectivity of the model and the implementation is highly parallelizable. To benchmark our variational method, we calculate the spin-spin correlation function and R\'enyi entanglement entropy of an Anderson impurity, allowing us to identify the screening cloud and compare to density matrix renormalization group calculations. Secondly, we study the screening cloud of the two-channel Kondo model, a problem difficult to tackle using existing numerical tools.

Few-body nature of Kondo correlated ground states

The quenching of degenerate impurity states in metals generally induces a long-range correlated quantum state known as the Kondo screening cloud. While a macroscopic number of particles clearly take part in forming this extended structure, assessing the number of truly entangled degrees of freedom requires a careful analysis of the relevant many-body wavefunction. For this purpose, we examine the natural single-particle orbitals that are eigenstates of the single-particle density (correlation) matrix for the ground state of two quantum impurity problems: the interacting resonant level model (IRLM) and the single impurity Anderson model (SIAM). As a simple and general probe for few-body versus many-body character we consider the rate of exponential decay of the correlation matrix eigenvalues towards inactive (fully empty or filled) orbitals. We find that this rate remains large in the physically most relevant region of parameter space, implying a few-body character. Genuine many-body correlations emerge only when the Kondo temperature becomes exponentially small, for instance near a quantum critical point. In addition, we demonstrate that a simple numerical diagonalization of the few-body problem restricted to the Fock space of the most correlated orbitals converges exponentially fast with respect to the number of orbitals, to the true ground state of the IRLM. We also show that finite size effects drastically affect the correlation spectrum, shedding light on an apparent paradox arising from previous studies on short chains.

Accelerated impurity solver for DMFT and its diagrammatic extensions

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 solve complex-valued impurities with crystal fields that are hybridized to both fermionic and bosonic baths. Most importantly, ComCTQMC utilizes graphical processing units (GPUs), if available, to dramatically accelerate the CTQMC algorithm when the Hilbert space is sufficiently large. We demonstrate acceleration by a factor of over 600 (100) in a simulation of δ-Pu at 600 K with (without) crystal fields. In easier problems, the GPU offers less impressive acceleration or even decelerates the CTQMC. Here we describe the theory, algorithms, and structure used by ComCTQMC in order to achieve this set of features and level of acceleration. Program summaryProgram Title: ComCTQMCCPC Library link to program files:https://doi.org/10.17632/x2gzgm8njh.1Licensing provisions: GPLv3Programming language: C++/CUDANature of problem: In dynamical mean-field theory (DMFT), the computational bottleneck is the repeated solution of a quantum impurity problem [1]. The continuous-time quantum Monte-Carlo (CTQMC) algorithm has emerged as one of the most efficient methods for solving multiorbital impurity problems at moderate-to-high temperatures [2]. However, the low-temperature regime remains inaccessible, particularly for f-shell systems, and the measurement of two-particle correlation functions on an impurity adds a substantial computational burden. The bottleneck of the CTQMC solver is itself the computation of the local trace which includes the multiplication of many moderate-to-large sized matrices. The efficient solution of the impurity, measurement of the two-particle correlation functions, and acceleration of the trace computation are therefore critical.Solution method: ComCTQMC uses the hybridisation expansion of the impurity action to explore partition space [3]. It uses the worm algorithm [4] to explore the union of the partition space with observables spaces, e.g., the two-particle correlation functions. It uses improved estimators to more accurately measure the one- and two-particle Green's functions [5]. Identical impurities are solved across all MPI ranks (for ideal weak scaling) and the trace computations of these impurities are distributed to and accelerated by GPUs (when available). The lazy-trace algorithm [6] is used to further reduce the burden of the local trace calculation.Additional comments including restrictions and unusual features: ComCTQMC solves nearly arbitrary impurities, including those with complex valued and time-dependent interactions. However, there are two restrictions: (1) The retarded part of the interaction is described by a set of bilinears (a paired creation and annihilation operator), and these bilinears must commute with the local Hamiltonian and have real quantum numbers; (2) If a local Green's function vanishes, then the corresponding hybridisation function also vanishes.

Molecular Impurities as a Realization of Anyons on the Two-Sphere.

Studies on the experimental realization of two-dimensional anyons in terms of quasiparticles have been restricted, so far, to only anyons on the plane. It is known, however, that the geometry and topology of space can have significant effects on quantum statistics for particles moving on it. Here, we have undertaken the first step toward realizing the emerging fractional statistics for particles restricted to move on the sphere instead of on the plane. We show that such a model arises naturally in the context of quantum impurity problems. In particular, we demonstrate a setup in which the lowest-energy spectrum of two linear bosonic or fermionic molecules immersed in a quantum many-particle environment can coincide with the anyonic spectrum on the sphere. This paves the way toward the experimental realization of anyons on the sphere using molecular impurities. Furthermore, since a change in the alignment of the molecules corresponds to the exchange of the particles on the sphere, such a realization reveals a novel type of exclusion principle for molecular impurities, which could also be of use as a powerful technique to measure the statistics parameter. Finally, our approach opens up a simple numerical route to investigate the spectra of many anyons on the sphere. Accordingly, we present the spectrum of two anyons on the sphere in the presence of a Dirac monopole field.

Restoring the continuum limit in the time-dependent numerical renormalization group approach

The continuous coupling function in quantum impurity problems is exactly partitioned into a part represented by a finite size Wilson chain and a part represented by a set of additional reservoirs, each coupled to one Wilson chain site. These additional reservoirs represent high-energy modes of the environment neglected by the numerical renormalization group and are required to restore the continuum limit of the original problem. We present a hybrid time-dependent numerical renormalization group approach which combines an accurate numerical renormalization group treatment of the non-equilibrium dynamics on the finite size Wilson chain with a Bloch-Redfield formalism to include the effect of these additional reservoirs. Our approach overcomes the intrinsic shortcoming of the time-dependent numerical renormalization group approach induced by the bath discretization with a Wilson parameter $\Lambda > 1$. We analytically prove that for a system with a single chemical potential, the thermal equilibrium reduced density operator is the steady-state solution of the Bloch-Redfield master equation. For the numerical solution of this master equation a Lanczos method is employed which couples all energy shells of the numerical renormalization group. The presented hybrid approach is applied to the real-time dynamics in correlated fermionic quantum-impurity systems. An analytical solution of the resonant-level model serves as a benchmark for the accuracy of the method which is then applied to non-trivial models, such as the interacting resonant-level model and the single impurity Anderson model.

Diagrammatic Monte Carlo method for impurity models with general interactions and hybridizations

We present a diagrammatic Monte Carlo method for quantum impurity problems with general interactions and general hybridization functions. Our method uses a recursive determinant scheme to sample diagrams for the scattering amplitude. Unlike in other methods for general impurity problems, an approximation of the continuous hybridization function by a finite number of bath states is not needed, and accessing low temperature does not incur an exponential cost. We test the method for the example of molecular systems, where we systematically vary temperature, interatomic distance, and basis set size. We further apply the method to an impurity problem generated by a self-energy embedding calculation of correlated antiferromagnetic NiO. We find that the method is ideal for quantum impurity problems with a large number of orbitals but only moderate correlations.

Sparsity Pattern of the Self-energy for Classical and Quantum Impurity Problems

We prove that for various impurity models, in both classical and quantum settings, the self-energy matrix is a sparse matrix with a sparsity pattern determined by the impurity sites. In the quantum setting, such a sparsity pattern has been known since Feynman. Indeed, it underlies several numerical methods for solving impurity problems, as well as many approaches to more general quantum many-body problems, such as the dynamical mean field theory. The sparsity pattern is easily motivated by a formal perturbative expansion using Feynman diagrams. However, to the extent of our knowledge, a rigorous proof has not appeared in the literature. In the classical setting, analogous considerations lead to a perhaps less-known result, i.e., that the precision matrix of a Gibbs measure of a certain kind differs only by a sparse matrix from the precision matrix of a corresponding Gaussian measure. Our argument for this result mainly involves elementary algebraic manipulations and is in particular non-perturbative. Nonetheless, the proof can be robustly adapted to various settings of interest in physics, including quantum systems (both fermionic and bosonic) at zero and finite temperature, non-equilibrium systems, and superconducting systems.

Multiorbital Quantum Impurity Solver for General Interactions and Hybridizations.

We present a numerically exact inchworm MonteCarlo method for equilibrium multiorbital quantum impurity problems with general interactions and hybridizations. We show that the method, originally developed to overcome the dynamical sign problem in certain real-time propagation problems, can also overcome the sign problem as a function of temperature for equilibrium quantum impurity models. This is shown in several cases where the current method of choice, the continuous-time hybridization expansion, fails due to the sign problem. Our method therefore enables simulations of impurity problems as they appear in embedding theories without further approximations, such as the truncation of the hybridization or interaction structure or a discretization of the impurity bath with a set of discrete energy levels, and eliminates a crucial bottleneck in the simulation of abinitio embedding problems.

Quantum Rydberg Central Spin Model.

We consider dynamics of a Rydberg impurity in a cloud of ultracold bosonic atoms in which the Rydberg electron undergoes spin-changing collisions with surrounding atoms. This system realizes a new type of quantum impurity problems that compounds essential features of the Kondo model, the Bose polaron, and the central spin model. To capture the interplay of the Rydberg-electron spin dynamics and the orbital motion of atoms, we employ a new variational method that combines an impurity-decoupling transformation with a Gaussian ansatz for the bath particles. We find several unexpected features of this model that are not present in traditional impurity problems, including interaction-induced renormalization of the absorption spectrum that eludes simple explanations from molecular bound states, and long-lasting oscillations of the Rydberg-electron spin. We discuss generalizations of our analysis to other systems in atomic physics and quantum chemistry, where an electron excitation of high orbital quantum number interacts with a spinful quantum bath.