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arXiv:2109.10320 · Physical review. B./Physical review. B

Operatorial formulation of the ghost rotationally invariant slave-boson theory

Nicola Lanatà

Published Jan 5, 2022• 10 citations
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Abstract

We propose an operatorially exact formalism for describing the equilibrium and quantum-dynamical properties of many-electron systems interacting locally on a lattice, called ``ghost rotationally invariant slave-boson theory'' (g-RISB). We demonstrate that our theoretical framework reduces to the recently developed ghost Gutzwiller approximation (g-GA) at the mean-field level. Furthermore, we introduce the time-dependent mean-field g-RISB action, generalizing the time-dependent GA theory. Since the g-RISB is based on exact reformulation of the many-body problem, it may pave the way to the development of practical implementations for adding systematically quantum-fluctuation corrections towards the exact solution, in arbitrary dimension.

DOI
10.1103/physrevb.105.045111

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We propose an operatorially exact formalism for describing the equilibrium and quantum-dynamical properties of many-electron systems interacting locally on a lattice, called ``ghost rotationally invariant slave-boson theory'' (g-RISB). We demonstrate that our theoretical framework reduces to the recently developed ghost Gutzwiller approximation (g-GA) at the mean-field level. Furthermore, we introduce the time-dependent mean-field g-RISB action, generalizing the time-dependent GA theory. Since the g-RISB is based on exact reformulation of the many-body problem, it may pave the way to the development of practical implementations for adding systematically quantum-fluctuation corrections towards the exact solution, in arbitrary dimension.
We propose a finite-temperature Gaussian-fluctuation formalism for response functions within ghost rotationally invariant slave-boson (gRISB) theory and apply it to the two-dimensional Hubbard model. The gRISB magnetic phase boundary and static spin and charge susceptibilities capture the trends of dynamical mean-field theory (DMFT), significantly improving upon standard RISB and the random phase approximation (RPA). At the RISB level, our formalism recovers the Kotliar-Ruckenstein response. The dynamical susceptibilities resolve paramagnons, low-energy sound modes, and high-energy Hubbard excitations. Because they are evaluated directly on the real-frequency axis, the results avoid Matsubara truncation, stochastic sampling, and numerical analytic continuation. We also introduce a conserving quasiparticle approximation that expresses the response in terms of dressed Green's functions and vertex corrections.
We develop a generalization of the ghost-rotationally-invariant slave-boson (ghost-RISB) method that incorporates local phonon modes coupled to arbitrary on-site electronic degrees of freedom, enabling a nonperturbative treatment of electron-electron and electron-phonon interactions within an efficient variational framework. The method extends the ghost-orbital construction to capture dynamical self-energy effects and phonon-induced renormalizations beyond static slave-boson approaches. Benchmarking against dynamical mean-field theory (DMFT) results for the Hubbard-Holstein model, we find excellent quantitative agreement for electron quasiparticle weights and phonon properties across a wide range of coupling strengths, and it captures accurately the competition between electron-electron and electron-phonon interactions. We show that the inclusion of the ghost orbitals is crucial to accurately describe the regime of low-frequency, strongly dynamical, phonons. The extended ghost-RISB achieves this accuracy at a fraction of the computational cost of DMFT, due to its self-consistency rooted in static observables instead of dynamical ones, enabling rapid exploration of correlated electron-phonon phase diagrams. We exploit this advantage to characterize the most demanding regime of strong coupling and adiabatic phonons. Our analysis shows a suppression of the superconducting order parameter, which is interpreted as a Franck-Condon-like reduction of the overlap between the phonon wavefunctions associated with empty and doubly-occupied sites in the bipolaronic regime.
We compare the accuracy of the ghost rotationally invariant slave-boson (g-RISB) theory and dynamical mean field theory (DMFT) on the single-band Hubbard model, as a function of the number of bath sites in the embedding impurity Hamiltonian. Our benchmark calculations confirm that the accuracy of g-RISB can be systematically improved by increasing the number of bath sites, similar to DMFT. With a few bath sites, we observe that g-RISB is systematically more accurate than DMFT for the ground-state observables. On the other hand, the relative accuracy of these methods is generally comparable for the quasiparticle weight and the spectral function. As expected, we observe that g-RISB satisfies the variational principle in infinite dimensions, as the total energy decreases monotonically towards the exact value as a function of the number of bath sites, suggesting that the g-RISB wave function may approach the exact ground state in infinite dimensions. Our results suggest that the g-RISB is a promising method for first-principles simulations of strongly correlated matter, which can capture the behavior of both static and dynamical observables, at a relatively low computational cost.
We assess the accuracy of 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{\mathrm{Sr}}_{2}{\mathrm{RuO}}_{4}Sr2​RuO4​ model extracted from first-principle simulations and comparing the results to those obtained using 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 with 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{\mathrm{Sr}}_{2}{\mathrm{RuO}}_{4}Sr2​RuO4​ model compared with 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.
The theoretical and numerical description of correlated electron systems on a lattice proves notoriously complicated because of the exponential growth of Hilbert space, paired with the limitations of Monte-Carlo techniques due to the fermion-sign problem. Mean-field approaches such as dynamical-mean field theory (DMFT) provide valuable insight when the self-energy has a dominant local structure. But especially for larger orbital manifolds and complicated local Hamiltonians, also the DMFT performance has still its limitations. Furthermore, the generalized many-body representation renders the extraction of efficient low-energy theories often difficult. The rotational-invariant slave boson (RISB) approach in its mean-field version enables a simplified alternative access to correlated lattice electrons that may bridge these gaps. We present a thorough symmetry-adapted advancement of RISB theory, suited to deal with manifest multi-orbital challenges. Albeit the focus of this work is on the method, illustrative examples in view of Hund's physics in 3- and 5-orbital problems, including crystal-field terms as well as spin-orbit interaction, are enclosed.