Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Log inSign up
Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Blog
Job Board
Q3AS

© 2026 Aqora Quantum S.A.S.

TermsPrivacyLegal Notice

arXiv:2204.13562 · Physical review. B./Physical review. B

Pseudoparticle vertex solver for quantum impurity models

Aaram J. Kim, Jiajun Li, Martin Eckstein, Philipp Werner

Published Aug 15, 2022• 20 citations
arXivHTMLPDF

Abstract

We present a quantum impurity solver based on a pseudoparticle framework, which combines diagrammatic resummations for a three-point vertex with diagrammatic Monte Carlo sampling of a four-point vertex. This recently proposed approach (A. J. Kim et al., arXiv:2112.15549) is generalized here to fermionic impurity problems and we discuss the technical details of the implementation, including the time-stepping approach, the Monte Carlo updates, and the routines for checking the two-particle irreducibility of the four-point vertex. We also explain how the vertex information can be efficiently stored using a Dubiner basis representation. The convergence properties of the algorithm are demonstrated with applications to exactly solvable impurity models and dynamical mean field theory simulations of the single-orbital Hubbard model. It is furthermore shown that the algorithm can handle a two-orbital problem with off-diagonal hybridizations, which would cause a severe sign problem in standard hybridization-expansion Monte Carlo simulations. Since the vertex-based algorithm successfully handles sign-oscillating integrals in equilibrium and samples only connected diagrams, it may be a promising approach for real-time simulations.

DOI
10.1103/physrevb.106.085124

Related papers

Quantum Monte Carlo impurity solvers for multi-orbital problems and frequency-dependent interactions

Hiroshi Shinaoka, Fakher F. Assaad, Nils Blümer +1 more

The solution of an auxiliary quantum impurity system is the computationally expensive step in dynamical mean field theory simulations of lattice models and materials. In this review, we discuss Monte Carlo based impurity solvers, which are suitable for a wide range of applications. In particular, we present an efficient implementation of the hybridization expansion approach, which enables the simulation of multiorbital impurity problems with off-diagonal and complex hybridizations, and dynamically screened (retarded) density-density interactions. As a complementary approach, we discuss an impurity solver based on the determinant Monte Carlo method, which scales favorably with inverse temperature and hence provides access to the very low temperature regime. The usefulness of these state-of-the-art impurity solvers is demonstrated with applications to the downfolding problem, i.e., the systematic derivation of dynamically screened interactions for low-energy effective models, and to pyrochlore iridates, where the spin-orbit coupling leads to complex hybridization functions in a multi-orbital system. As a benchmark for cluster extensions of dynamical mean field theory, we also present results from lattice Monte Carlo simulations for the momentum dependence of the pseudo-gap in the half-filled two-dimensional Hubbard model.

The European Physical Journal Special Topics•Jul 1, 2017•11 citations

Diagrammatic Monte Carlo for dissipative quantum impurity models

Matthieu Vanhoecke, Marco Schirò

We develop a diagrammatic Monte Carlo method for the real-time dynamics of dissipative quantum impurity models. These are small open quantum systems with interaction and local Markovian dissipation, coupled to a large quantum bath. Our algorithm samples the hybridization expansion formulated on a single real-time contour, rather than on the double Keldysh one, as it naturally arises in the thermofield/vectorized representation of the Lindblad dynamics. We show that local Markovian dissipation generally helps the convergence of the diagrammatic Monte Carlo sampling by reducing the sign problem, thus allowing to reach longer timescales as compared to the conventional unitary case. We apply our method to an Anderson impurity model in the presence of local dephasing and discuss its effect on the charge and spin dynamics of the impurity.

arXiv:2311.17839•Physical review. B./Physical review. B•Mar 18, 2024•14 citations

Exact real-time dynamics of single-impurity Anderson model from a single-spin hybridization-expansion

Patryk Kubiczek, Alexey Rubtsov, Alexander I. Lichtenstein

In this work we introduce a modified real-time continuous-time hybridization-expansion quantum Monte Carlo solver for a time-dependent single-orbital Anderson impurity model: CT-1/2-HYB-QMC. In the proposed method the diagrammatic expansion is performed only for one out of the two spin channels, while the resulting effective single-particle problem for the other spin is solved semi-analytically for each expansion diagram. CT-1/2-HYB-QMC alleviates the dynamical sign problem by reducing the order of sampled diagrams and makes it possible to reach twice as long time scales in comparison to the standard CT-HYB method. We illustrate the new solver by calculating an electric current through impurity in paramagnetic and spin-polarized cases.

arXiv:1904.12582•SciPost Physics•Aug 2, 2019•14 citations

Vertex-Based Diagrammatic Treatment of Light-Matter-Coupled Systems

Aaram J. Kim, Katharina Lenk, Jiajun Li +2 more

We propose a diagrammatic Monte Carlo approach for quantum impurity models, which can be regarded as a generalization of the strong-coupling expansion for fermionic impurity models. The algorithm is based on a self-consistently computed three-point vertex and a stochastically sampled four-point vertex, and it allows one to obtain numerically exact results in a wide parameter regime. The performance of the algorithm is demonstrated with applications to a spin-boson model representing an emitter in a waveguide. As a function of the coupling strength, the spin exhibits a delocalization-localization crossover at low temperatures, signaling a qualitative change in the real-time relaxation. In certain parameter regimes, the response functions of the emitter coupled to the electromagnetic continuum can be described by an effective Rabi model with appropriately defined parameters. We also discuss the spatial distribution of the photon density around the emitter.

arXiv:2112.15549•Physical Review Letters•Jan 19, 2023•7 citations

Hybridization expansion impurity solver: General formulation and application to Kondo lattice and two-orbital models

Philipp Werner, Andrew J. Millis

A recently developed continuous time solver based on an expansion in hybridization about an exactly solved local limit is reformulated in a manner appropriate for general classes of quantum impurity models including spin exchange and pair hopping terms. The utility of the approach is demonstrated via applications to the dynamical mean field theory of the Kondo lattice and two-orbital models. The algorithm can handle low temperatures and strong couplings without encountering a sign problem.

arXiv:cond-mat/0607136•Physical Review B•Oct 11, 2006•438 citations

Improved Hubbard-I approximation impurity solver for quantum impurity models

Huanhuan Qiu, Jianing Zhuang, Li Huang +2 more

We develop a fast impurity solver which is based on the combination of Hubbard-I approximation and hybridization expansion continuous-time quantum Monte Carlo algorithm. This solver inherits the advantages of both algorithms. In order to demonstrate the power and usefulness of this solver, we use it to study the magnetic phase transitions of single-band and two-band Hubbard models in the framework of single-site dynamical mean-field theory. The calculated results agree well with those obtained by hybridization expansion quantum impurity solver. It is suggested that this solver is very suitable to solve the multi-orbital quantum impurity models efficiently and can be used to study more realistic systems with magnetic long-range order in the future.

Journal of Physics Condensed Matter•Nov 6, 2018•0 citations
We present a quantum impurity solver based on a pseudoparticle framework, which combines diagrammatic resummations for a three-point vertex with diagrammatic Monte Carlo sampling of a four-point vertex. This recently proposed approach (A. J. Kim et al., arXiv:2112.15549) is generalized here to fermionic impurity problems and we discuss the technical details of the implementation, including the time-stepping approach, the Monte Carlo updates, and the routines for checking the two-particle irreducibility of the four-point vertex. We also explain how the vertex information can be efficiently stored using a Dubiner basis representation. The convergence properties of the algorithm are demonstrated with applications to exactly solvable impurity models and dynamical mean field theory simulations of the single-orbital Hubbard model. It is furthermore shown that the algorithm can handle a two-orbital problem with off-diagonal hybridizations, which would cause a severe sign problem in standard hybridization-expansion Monte Carlo simulations. Since the vertex-based algorithm successfully handles sign-oscillating integrals in equilibrium and samples only connected diagrams, it may be a promising approach for real-time simulations.
The solution of an auxiliary quantum impurity system is the computationally expensive step in dynamical mean field theory simulations of lattice models and materials. In this review, we discuss Monte Carlo based impurity solvers, which are suitable for a wide range of applications. In particular, we present an efficient implementation of the hybridization expansion approach, which enables the simulation of multiorbital impurity problems with off-diagonal and complex hybridizations, and dynamically screened (retarded) density-density interactions. As a complementary approach, we discuss an impurity solver based on the determinant Monte Carlo method, which scales favorably with inverse temperature and hence provides access to the very low temperature regime. The usefulness of these state-of-the-art impurity solvers is demonstrated with applications to the downfolding problem, i.e., the systematic derivation of dynamically screened interactions for low-energy effective models, and to pyrochlore iridates, where the spin-orbit coupling leads to complex hybridization functions in a multi-orbital system. As a benchmark for cluster extensions of dynamical mean field theory, we also present results from lattice Monte Carlo simulations for the momentum dependence of the pseudo-gap in the half-filled two-dimensional Hubbard model.
We develop a diagrammatic Monte Carlo method for the real-time dynamics of dissipative quantum impurity models. These are small open quantum systems with interaction and local Markovian dissipation, coupled to a large quantum bath. Our algorithm samples the hybridization expansion formulated on a single real-time contour, rather than on the double Keldysh one, as it naturally arises in the thermofield/vectorized representation of the Lindblad dynamics. We show that local Markovian dissipation generally helps the convergence of the diagrammatic Monte Carlo sampling by reducing the sign problem, thus allowing to reach longer timescales as compared to the conventional unitary case. We apply our method to an Anderson impurity model in the presence of local dephasing and discuss its effect on the charge and spin dynamics of the impurity.
In this work we introduce a modified real-time continuous-time hybridization-expansion quantum Monte Carlo solver for a time-dependent single-orbital Anderson impurity model: CT-1/2-HYB-QMC. In the proposed method the diagrammatic expansion is performed only for one out of the two spin channels, while the resulting effective single-particle problem for the other spin is solved semi-analytically for each expansion diagram. CT-1/2-HYB-QMC alleviates the dynamical sign problem by reducing the order of sampled diagrams and makes it possible to reach twice as long time scales in comparison to the standard CT-HYB method. We illustrate the new solver by calculating an electric current through impurity in paramagnetic and spin-polarized cases.
We propose a diagrammatic Monte Carlo approach for quantum impurity models, which can be regarded as a generalization of the strong-coupling expansion for fermionic impurity models. The algorithm is based on a self-consistently computed three-point vertex and a stochastically sampled four-point vertex, and it allows one to obtain numerically exact results in a wide parameter regime. The performance of the algorithm is demonstrated with applications to a spin-boson model representing an emitter in a waveguide. As a function of the coupling strength, the spin exhibits a delocalization-localization crossover at low temperatures, signaling a qualitative change in the real-time relaxation. In certain parameter regimes, the response functions of the emitter coupled to the electromagnetic continuum can be described by an effective Rabi model with appropriately defined parameters. We also discuss the spatial distribution of the photon density around the emitter.
We develop a fast impurity solver which is based on the combination of Hubbard-I approximation and hybridization expansion continuous-time quantum Monte Carlo algorithm. This solver inherits the advantages of both algorithms. In order to demonstrate the power and usefulness of this solver, we use it to study the magnetic phase transitions of single-band and two-band Hubbard models in the framework of single-site dynamical mean-field theory. The calculated results agree well with those obtained by hybridization expansion quantum impurity solver. It is suggested that this solver is very suitable to solve the multi-orbital quantum impurity models efficiently and can be used to study more realistic systems with magnetic long-range order in the future.