Accuracy of ghost-rotationally-invariant slave-boson theory for multiorbital Hubbard models and realistic materials

Abstract

We assess the accuracy of the ghost-rotationally-invariant slave-boson (g-RISB) theory in multiorbital systems by applying it to both the three-orbital degenerate Hubbard model and a realistic Sr2RuO4 model extracted from first principle simulations, and comparing the results to those obtained using the dynamical mean-field theory (DMFT). Our findings indicate that g-RISB's accuracy can be systematically improved toward the exact DMFT limit in infinite dimensional multiorbital models by increasing the number of ghost orbitals. This allows for a more precise description of aspects of Hund metal physics and Mott physics compared to the original RISB approach. We also demonstrate that g-RISB reliably captures the quasiparticle weights, Fermi surface, and low-energy spectral function for the realistic Sr2RuO4 model compared to DMFT. Moreover, we showcase the potential of using the density matrix renormalization group method as an impurity solver within the g-RISB framework to study systems with a larger number of ghost orbitals. These results show the potential of g-RISB as a reliable tool for simulating correlated materials. The connection between the g-RISB and DMFT self-energy is also discussed.

References in corpus (76)

• The density-matrix renormalization group
• Maximally localized Wannier functions: Theory and applications
• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Wannier90 as a community code: new features and applications
• Continuous-time Monte Carlo methods for quantum impurity models
• Recent developments in the PySCF program package
• Strong electronic correlations from Hund's coupling
• Coherence-incoherence crossover in the normal state of iron-oxypnictides and importance of the Hund's rule coupling
• TRIQS: A Toolbox for Research on Interacting Quantum Systems
• Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions
• Selective Mottness as a key to iron superconductors
• Janus-faced influence of the Hund's rule coupling in strongly correlated materials
• Orbital-selective Mott transitions in the degenerate Hubbard model
• TRIQS/CTHYB: A Continuous-Time Quantum Monte Carlo Hybridization Expansion Solver for Quantum Impurity Problems
• The coherence-incoherence crossover and the mass-renormalization puzzles in Sr2RuO4
• Pseudogap induced by short-range spin correlations in a doped Mott insulator
• Slave-rotor mean field theories of strongly correlated systems and the Mott transition in finite dimensions
• Orbital selective Mott transition in multi-band systems: slave-spin representation and dynamical mean-field theory
• Multi-band Gutzwiller wave functions for general on-site interactions
• Dynamical Breakup of the Fermi Surface in a doped Mott Insulator
• Rotationally-invariant slave-boson formalism and momentum dependence of the quasiparticle weight
• High-resolution photoemission on Sr2RuO4 reveals correlation-enhanced effective spin-orbit coupling and dominantly local self-energies
• Fermi-liquid, non-Fermi-liquid, and Mott phases in iron pnictides and cuprates
• LDA+Gutzwiller Method for Correlated Electron Systems: Formalism and Its Applications
• Solving Dynamical Mean-Field Theory at very low temperature using Lanczos Exact Diagonalization
• Block2: a comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond
• Quantum impurity solvers using a slave rotor representation
• U(1) Slave-spin theory and its application to Mott transition in a multi-orbital model for iron pnictides
• Spectral Density Functionals for Electronic Structure Calculations
• Temperature and bath size in exact diagonalization dynamical mean field theory
• Many-Body Electronic Structure of Americium metal
• Spin-Orbit Coupling and Electronic Correlations in Sr2RuO4
• Electronic correlations in Hund metals
• Low communication high performance ab initio density matrix renormalization group algorithms
• Fermionic Wave Functions from Neural-Network Constrained Hidden States
• Novel Mott Transitions in Non-Isotropic Two-Band Hubbard Model
• Fork Tensor Product States - Efficient Three Orbital Real Time DMFT Solver
• The $\gamma$-$\alpha$ iso-structural Transition in Cerium, a Critical Element
• Cluster Dynamical Mean-Field Theory of the density-driven Mott transition in the one-dimensional Hubbard model
• Strongly correlated materials from a numerical renormalization group perspective: How the Fermi-liquid state of Sr${}_2$RuO${}_4$ emerges
• Efficient implementation of the Gutzwiller variational method
• Transport properties of Metallic Ruthenates: a DFT+DMFT investigation
• Equivalence of Gutzwiller and slave-boson mean-field theories for multi-band Hubbard models
• Fermi-surface evolution across the magnetic phase transition in the Kondo lattice model
• Slave Boson Theory of Orbital Differentiation with Crystal Field Effects: Application to UO${}_2$
• Gutzwiller description of non-magnetic Mott insulators: a dimer lattice model
• A key role of correlation effects in the Lifshitz transition in Sr${}_2$RuO${}_4$
• Charge disproportionation, mixed valence, and Janus effect in multiorbital systems: A tale of two insulators
• From the pseudogap metal to the Fermi liquid using ancilla qubits
• The Metal-Insulator Transition in the Hubbard Model at Zero Temperature II
• Rigorous wave function embedding with dynamical fluctuations
• Exact Diagonalization Dynamical Mean Field Theory for Multi-Band Materials: Effect of Coulomb correlations on the Fermi surface of Na_0.3CoO_2
• Dynamical Mean Field Theory, Density-Matrix Embedding Theory and Rotationally Invariant Slave Bosons: a Unified Perspective
• Emergent Bloch Excitations in Mott Matter
• Exciton Mott transition revisited
• EDIpack: A parallel exact diagonalization package for quantum impurity problems
• Fully Algebraic and Self-consistent Effective Dynamics in a Static Quantum Embedding
• Dynamical Mean Field Theory and Electronic Structure Calculations
• Rotationally-invariant slave-bosons for Strongly Correlated Superconductors
• Quantum-embedding description of the Anderson lattice model with the ghost Gutzwiller Approximation
• Critical role of electronic correlations in determining crystal structure of transition metal compounds
• Accuracy of ghost-rotationally-invariant slave-boson and dynamical mean field theory as a function of the impurity-model bath size
• Tree tensor-network real-time multiorbital impurity solver: Spin-orbit coupling and correlation functions in Sr${}_2$RuO${}_4$
• Exact Diagonalization library for quantum electron models
• Mott Quantum Critical Points at finite doping
• Rigorous symmetry adaptation of multiorbital rotationally invariant slave-boson theory with application to Hund's rules physics
• LDA+Slave-Boson approach to the correlated electronic structure of the metamagnetic bilayer ruthenate Sr${}_3$Ru${}_2$O${}_7$
• Generalized slave-particle method for extended Hubbard models
• Interplay between spin-orbit coupling and van Hove singularity in the Hund's metallicity of Sr${}_2$RuO${}_4$
• Efficient computational screening of strongly correlated materials -- Multi-orbital phenomenology within the ghost Gutzwiller approximation
• Spin-orbit and anisotropic strain effects on the electronic correlations of Sr${}_2$RuO${}_4$
• Accelerated impurity solver for DMFT and its diagrammatic extensions
• Operatorial formulation of the ghost rotationally-invariant slave-Boson theory
• Derivation of the Ghost Gutzwiller Approximation from Quantum Embedding principles: the Ghost Density Matrix Embedding Theory
• Time-dependent ghost-Gutzwiller non-equilibrium dynamics
• Slave-spin mean field for broken-symmetry states: Néel antiferromagnetism and its phase separation in multi-orbital Hubbard models

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• Active Learning approach to simulations of Strongly Correlated Matter with the Ghost Gutzwiller Approximation
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