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arXiv:1812.09820 · Physical review. B./Physical review. B

Rotationally invariant slave-boson and density matrix embedding theory: Unified framework and comparative study on the one-dimensional and two-dimensional Hubbard model

Tsung-Han Lee, Thomas Ayral, Yongxin Yao, Nicola Lanatà, Gabriel Kotliar

Published Mar 20, 2019• 35 citations
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Abstract

We present detailed benchmark ground-state calculations of the one- and two-dimensional Hubbard model utilizing the cluster extensions of the rotationally invariant slave-boson mean-field theory and the density matrix embedding theory. Our analysis shows that the overall accuracy and the performance of these two methods are very similar. Furthermore, we propose a unified computational framework that allows us to implement both of these techniques on the same footing. This provides us with a different line of interpretation and paves the ways for developing systematically distinct generalizations of these complementary approaches.

DOI
10.1103/physrevb.99.115129

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We present detailed benchmark ground-state calculations of the one- and two-dimensional Hubbard model utilizing the cluster extensions of the rotationally invariant slave-boson mean-field theory and the density matrix embedding theory. Our analysis shows that the overall accuracy and the performance of these two methods are very similar. Furthermore, we propose a unified computational framework that allows us to implement both of these techniques on the same footing. This provides us with a different line of interpretation and paves the ways for developing systematically distinct generalizations of these complementary approaches.
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 describe a formulation of the density matrix embedding theory at finite temperature. We present a generalization of the ground-state bath orbital construction that embeds a mean-field finite-temperature density matrix up to a given order in the Hamiltonian, or the Hamiltonian up to a given order in the density matrix. We assess the performance of the finite-temperature density matrix embedding on the one-dimensional Hubbard model both at half-filling and away from it, and the two-dimensional Hubbard model at half-filling, comparing to exact data where available, as well as results from finite-temperature density matrix renormalization group, dynamical mean-field theory, and dynamical cluster approximations. The accuracy of finite-temperature density matrix embedding appears comparable to that of the ground-state theory, with, at most, a modest increase in bath size, and competitive with that of cluster dynamical mean-field theory.
We generalize the rotationally invariant formulation of the slave-boson formalism to multiorbital models, with arbitrary interactions, crystal fields, and multiplet structure. This allows for the study of multiplet effects on the nature of low-energy quasiparticles. Nondiagonal components of the matrix of quasiparticle weights can be calculated within this framework. When combined with cluster extensions of dynamical mean-field theory, this method allows us to address the effects of spatial correlations, such as the generation of the superexchange and the momentum dependence of the quasiparticle weight. We illustrate the method on a two-band Hubbard model, a Hubbard model made of two coupled layers, and a two-dimensional single-band Hubbard model (within a two-site cellular dynamical mean-field approximation).
We present a comprehensive study of the two-dimensional one-band Hubbard model applying the spin-rotation-invariant slave-boson method. We utilize a spiral magnetic mean field and fluctuations around a paramagnetic mean field to determine the magnetic phase diagram and find the two approaches to be in good agreement. Apart from the commensurate phases characterized by ordering wave vectors $\mathbf{Q}=(\ensuremath{\pi},\ensuremath{\pi})$, $(0,\ensuremath{\pi})$, and (0,0) we find incommensurate phases where the ordering wave vectors Q=(Q,Q)\mathbf{Q}=(Q,Q)Q=(Q,Q) and $(Q,\ensuremath{\pi})$ vary continuously with filling, interaction strength, or temperature. The mean-field quantities magnetization and effective mass are found to change discontinuously at the phase boundaries separating the (Q,Q)(Q,Q)(Q,Q) and $(Q,\ensuremath{\pi})$ phases, indicating a first-order transition. The band structure and Fermi surface is shown in selected cases. The dynamic spin and charge susceptibilities as well as the structure factors are calculated and discussed, including the emergence of collective modes of the zero sound and Mott insulator type. The dynamical conductivity is calculated in dependence of doping, interaction strength, and temperature. Finally, a temperature-interaction strength phase diagram is established.