Multi-orbital cluster dynamical mean-field theory with an improved continuous-time quantum Monte Carlo algorithm

Abstract

We implement a multi-orbital cluster dynamical mean-field theory (DMFT), by improving a sample-update algorithm in the continuous-time quantum Monte Carlo method based on the interaction expansion. The proposed sampling scheme for the spin-flip and pair-hopping interactions in the two-orbital systems mitigates the sign problem, giving an efficient way to deal with these interactions. In particular, in the single-site DMFT, we see that the negative signs vanish. We apply the method to the two-dimensional two-orbital Hubbard model at half filling, where we take into account the short-range spatial correlation effects within a four-site cluster. We show that, compared to the single-site DMFT results, the critical interaction value for the metal-insulator transition decreases and that the effects of the spin-flip and pair-hopping terms are less significant in the parameter region we have studied. The present method provides a firm starting point for the study of inter-site correlations in multi-orbital systems. It also has a wide applicable scope in terms of realistic calculations in conjunction with density functional theory.

14 pages, 4 figures

References in corpus (28)

• Continuous-time Monte Carlo methods for quantum impurity models
• Variational cluster approach to correlated electron systems in low dimensions
• Hubbard U and Hund's Exchange J in Transition Metal Oxides: Screening vs. Localization Trends from Constrained Random Phase Approximation
• Cluster Dynamical Mean Field Theory of the Mott Transition
• Evolution of electronic structure of doped Mott insulators - reconstruction of poles and zeros of Green's function
• Strongly Correlated Superconductivity: a plaquette Dynamical mean field theory study
• Two-Orbital Model Explains the Higher Transition Temperature of the Single-Layer Hg-Cuprate Superconductor Compared to That of the La-Cuprate Superconductor
• Pseudogap and antiferromagnetic correlations in the Hubbard model
• Diagrammatic Determinantal methods: projective schemes and applications to the Hubbard-Holstein model
• Competition between d-wave superconductivity and antiferromagnetism in the 2D Hubbard model
• Doped high-Tc cuprate superconductors elucidated in the light of zeros and poles of electronic Green's function
• Sub-matrix updates for the Continuous-Time Auxiliary Field algorithm
• Two-stage metal-insulator transition in the 2D Hubbard model: momentum selectivity in the 8-site dynamical cluster approximation
• Conserved quantities of SU(2)-invariant interactions for correlated fermions and the advantages for quantum Monte Carlo simulations
• Pseudogap and Mott Transition Studied by Cellular Dynamical Mean Field Theory
• Nodal/Antinodal Dichotomy and the Two Gaps of a Superconducting Doped Mott Insulator
• Effective Onsite Interaction for Dynamical Mean-Field Theory
• Enhanced Superconductivity in Superlattices of High-$T_c$ Cuprates
• Physics of the Pseudogap in 8-site Cluster Dynamical Mean Field Theory: photoemission, Raman scattering, in-plane and c-axis conductivity
• The doping-driven evolution of the superconducting state of a doped Mott insulator: a key for the high temperature superconductivity
• Two-particle response in Cluster Dynamical Mean-Field Theory: Formalism and application to the Raman Response of High-temperature Superconductors
• Development of a two-particle self-consistent method for multi-orbital systems and its application to unconventional superconductors
• Quantum Monte Carlo study for multiorbital systems with preserved spin and orbital rotational symmetries
• The superconducting gap in the Hubbard model and the two gap energy scales in high-Tc cuprates
• Evolution of the dynamical pairing across the phase diagram of a strongly correlated high-temperature superconductor
• Evolution of the Superconductivity Dome in the two dimensional Hubbard Model
• On the Sign Problem in the Hirsch-Fye Algorithm for Impurity Problems
• Role of rotational symmetry in the magnetism of a multiorbital model

Cited by in corpus (24)

• Fluctuation diagnostics of the electron self-energy: Origin of the pseudogap physics
• Quantum Critical Points and the Sign Problem
• $i$QIST: An open source continuous-time quantum Monte Carlo impurity solver toolkit
• Imaginary-time matrix product state impurity solver for dynamical mean-field theory
• The nature of correlations in the insulating states of twisted bilayer graphene
• Negative sign problem in continuous-time quantum Monte Carlo: optimal choice of single-particle basis for impurity problems
• Nonlocal correlations induced by Hund's coupling: a cluster DMFT study
• Quantum Monte Carlo study of mass-imbalanced Hubbard models
• Double-expansion impurity solver for multiorbital models with dynamically screened U and J
• Extended regime of coexisting metallic and insulating phases in a two-orbital electronic system
• Deconvolving the components of the sign problem
• Fermi surface expansion above critical temperature in a Hund ferromagnet
• Efficient implementation of the continuous-time interaction-expansion quantum Monte Carlo method
• Development of an efficient impurity solver in dynamical mean field theory for multi-band systems: The iterative perturbation theory combined with the parquet equations
• Microscopic theory on charge transports of a correlated multiorbital system
• Strong-coupling high-$T_{\mathrm{c}}$ superconductivity in doped correlated band insulators
• Electron-magnon dynamics triggered by an ultrashort laser pulse: A real-time Dual $GW$ study
• DMFT study on the electron-hole asymmetry of the electron correlation strength in the high Tc cuprates
• Real-space renormalized dynamical mean field theory
• Pairing Symmetry Crossover from $d$-wave to $s_{\pm }$-wave in a Bilayer Nickelate Driven by Hund's Coupling and Crystal Field Splitting
• Bath parameterization in multi-band cluster Dynamical Mean-Field Theory
• Eliminating Orbital Selectivity from the Metal-Insulator Transition by Strong Magnetic Fluctuations
• Improvement of the simplification method for the local two-particle full-vertex towards precise frequency behavior
• Multi-band D-TRILEX approach to materials with strong electronic correlations