Quantum Monte Carlo study for multiorbital systems with preserved spin and orbital rotational symmetries

Abstract

We propose to combine the Trotter decomposition and a series expansion of the partition function for Hund's exchange coupling in a quantum Monte Carlo (QMC) algorithm for multiorbital systems that preserves spin and orbital rotational symmetries. This enables us to treat the Hund's (spin-flip and pair-hopping) terms, which is difficult in the conventional QMC method. To demonstrate this, we first apply the algorithm to study ferromagnetism in the two-orbital Hubbard model within the dynamical mean-field theory (DMFT). The result reveals that the preservation of the SU(2) symmetry in Hund's exchange is important, where the Curie temperature is grossly overestimated when the symmetry is degraded, as is often done, to Ising (Z${}_2$). We then calculate the $t_{2g}$ spectral functions of Sr${}_2$RuO${}_4$ by a three-band DMFT calculation with tight-binding parameters taken from the local density approximation with proper rotational symmetry.

9 pages, 9 figures. Typos corrected, some comments and references added

References in corpus (36)

• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• A continuous-time solver for quantum impurity models
• Ab initio calculations of quasiparticle band structure in correlated systems: LDA++ approach
• Continuous Time Quantum Monte Carlo method for fermions
• First-principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: Dynamical Mean-field Theory
• Orbital-selective Mott transitions in the degenerate Hubbard model
• Strongly Correlated Superconductivity
• Orbital selective Mott transition in multi-band systems: slave-spin representation and dynamical mean-field theory
• Microscopic conditions favoring itinerant ferromagnetism: Hund's rule coupling and orbital degeneracy
• Integer filling metal insulator transitions in the degenerate Hubbard model
• Non-Fermi Liquid Behavior and Double-Exchange Physics in Orbital-Selective Mott Systems
• Photoemission Quasi-Particle Spectra of Sr${}_2$RuO${}_4$
• Hund's coupling and the metal-insulator transition in the two-band Hubbard model
• Orbital Fluctuation-Induced Triplet Superconductivity : Mechanism of Superconductivity in ${\mathrm{Sr}}_2{\mathrm{RuO}}_4$
• Ferromagnetic fluctuation and possible triplet superconductivity in Na_xCoO_2*yH_2O: Fluctuation-exchange study of multi-orbital Hubbard model
• Novel Mott Transitions in Non-Isotropic Two-Band Hubbard Model
• Spin, charge and orbital fluctuations in a multi-orbital Mott insulator
• Multi-Orbital Hubbard Model in Infinite Dimensions: Quantum Monte Carlo Calculation
• Dynamical behavior across the Mott transition of two bands with different bandwidths
• Orbital-selective Mott-Hubbard transition in the two-band Hubbard model
• A quantum Monte-Carlo method for fermions, free of discretization errors
• Single Mott Transition in Multi-Orbital Hubbard Model
• Mott transitions in correlated electron systems with orbital degrees of freedom
• Orbital-selective Mott transitions in the anisotropic two-band Hubbard model at finite temperatures
• Electronic Correlations in Manganites
• Multi-orbital analysis on the Superconductivity in Na_{x}CoO_{2} \cdot y H_{2}O
• A new numerical algorithm for the double-orbital Hubbard model -- Hund-coupled pairing symmetry in the doped case
• Finite-temperature Mott transitions in multi-orbital Hubbard model
• Spin-triplet s-wave local pairing induced by Hund's rule coupling
• Mott transitions in two-orbital Hubbard systems
• Projective Quantum Monte Carlo Method for the Anderson Impurity Model and its Application to Dynamical Mean Field Theory
• A discrete Hubbard-Stratonovich decomposition for general, fermionic two-body interactions
• Phase diagram of orbital-selective Mott transitions at finite temperatures
• Non-Fermi-liquid phases in the two-band Hubbard model: Finite-temperature exact diagonalization study of Hund's rule coupling
• Odd-Parity Triplet Pair Induced by Hund's Rule Coupling
• Orbital-selective Mott transitions in the 2-band J_z-model: a high-precision quantum Monte Carlo study

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