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arXiv:1901.02832 · Physical review. B./Physical review. B

Efficient evaluation of the polarization function in dynamical mean-field theory

Friedrich Krien

Published Jun 3, 2019• 29 citations
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Abstract

The dynamical susceptibility of strongly correlated electronic systems can be calculated within the framework of dynamical mean-field theory (DMFT). The required measurement of the four-point vertex of the auxiliary impurity model is however costly and restricted to a finite grid of Matsubara frequencies, leading to a cutoff error. It is shown that the propagation of this error to the lattice response function can be minimized by virtue of an exact decomposition of the DMFT polarization function into local and nonlocal parts. The former is measured directly by the impurity solver, while the latter is given in terms of a ladder equation for the Hedin vertex that features an unprecedentedly fast decay of frequency summations compared to previous calculation schemes, such as the one of the dual boson approach. At strong coupling, the local approximation of the TRILEX approach is viable, but vertex corrections to the polarization should be dropped on equal footing to recover the correct prefactor of the effective exchange. In finite dimensions, the DMFT susceptibility exhibits spurious mean-field criticality, therefore, a two-particle self-consistent and frequency-dependent correction term is introduced, similar to the Moriya $\ensuremath{\lambda}$ correction of the dynamical vertex approximation. Applications to the two- and three-dimensional Hubbard models on the square and cubic lattices show that the expected critical behavior near an antiferromagnetic instability is recovered.

DOI
10.1103/physrevb.99.235106

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The dynamical susceptibility of strongly correlated electronic systems can be calculated within the framework of dynamical mean-field theory (DMFT). The required measurement of the four-point vertex of the auxiliary impurity model is however costly and restricted to a finite grid of Matsubara frequencies, leading to a cutoff error. It is shown that the propagation of this error to the lattice response function can be minimized by virtue of an exact decomposition of the DMFT polarization function into local and nonlocal parts. The former is measured directly by the impurity solver, while the latter is given in terms of a ladder equation for the Hedin vertex that features an unprecedentedly fast decay of frequency summations compared to previous calculation schemes, such as the one of the dual boson approach. At strong coupling, the local approximation of the TRILEX approach is viable, but vertex corrections to the polarization should be dropped on equal footing to recover the correct prefactor of the effective exchange. In finite dimensions, the DMFT susceptibility exhibits spurious mean-field criticality, therefore, a two-particle self-consistent and frequency-dependent correction term is introduced, similar to the Moriya \ensuremathλ\ensuremath{\lambda}\ensuremathλ correction of the dynamical vertex approximation. Applications to the two- and three-dimensional Hubbard models on the square and cubic lattices show that the expected critical behavior near an antiferromagnetic instability is recovered.
Dynamical mean-field theory describes the impact of strong local correlation effects in many-electron systems. While the single-particle spectral function is directly obtained within the formalism, two-particle susceptibilities can also be obtained by solving the Bethe-Salpeter equation. The solution requires handling infinite matrices in Matsubara frequency space. This is commonly treated using a finite frequency cutoff, resulting in slow linear convergence. A decomposition of the two-particle response in local and nonlocal contributions enables a reformulation of the Bethe-Salpeter equation inspired by the dual boson formalism. The reformulation has a drastically improved cubic convergence with respect to the frequency cutoff, considerably facilitating the calculation of susceptibilities in multi-orbital systems. This improved convergence arises from the fact that local contributions can be measured in the impurity solver. The dual Bethe-Salpeter equation uses the fully reducible vertex which is free from vertex divergences. We benchmark the approach on several systems including the spin susceptibility of strontium ruthenate Sr2RuO4 , a strongly correlated Hund's metal with three active orbitals. Published by the American Physical Society 2024
In this thesis, we tackle various problems in strongly correlated electron systems, which can be addressed properly via the non-perturbative dynamical mean field theory (DMFT) approach using the continuous time quantum Monte Carlo method as an impurity solver. First, we revisit the old Nagaoka ferromagnetism problem in the U=oo Hubbard model and study the stability of the ferromagnetic state as a function of the temperature, the doping level, and the next-nearest-neighbor hopping t'. We then address the nature of the Mott transition in the two-dimensional Hubbard model at half-filling using cluster DMFT. Cluster DMFT can incorporate the short-range correlations beyond DMFT by extending the spatial range in which correlations are treated exactly to a finite cluster size. The non-local correlations reduce substantially the critical interaction U and modify the shape of the transition lines in the phase diagram. We then concentrate on the calculation of two-particle response functions from the ab initio perspective by means of computing the one-particle excitation spectrum using the combination of the density functional theory (DFT) and DMFT and extracting the two-particle irreducible vertex function from a local two-particle Green's function computed within DMFT. In particular, we derive the equations for calculating the magnetic/charge susceptibility and the pairing susceptibility in superconductivity. This approach is applied to the Hubbard model and the periodic Anderson model and we determine the phase diagram of magnetism and superconductivity in these models. We show that the superconducting phase is indeed stable near the magnetic phase where the pairing interaction mediated by spin fluctuations is dominantly enhanced. The non-local correlation effect to superconductivity is also discussed using the dual fermion approach and the dynamical vertex approximation. We finally apply the vertex function approach within DFT+DMFT to a Fe-based superconductor, BaFe2As2, and compute the dynamical magnetic susceptibility in this material. Our calculation results show a good agreement with the magnetic excitation spectra observed in a neutron scattering experiment. The response function calculation method derived in this thesis can capture both a localized and an itinerant nature of collective excitations in strongly correlated electron systems.
In the study of correlated systems, approximations based on the dynamical mean-field theory (DMFT) provide a practical way to take local vertex corrections into account, which capture, respectively, particle-particle screening at weak coupling and the formation of the local moment at strong coupling. We show that in both limits the local vertex corrections can be efficiently parameterized in terms of single-boson exchange, such that the two-particle physics described by DMFT and its diagrammatic extensions is recovered to good approximation and at a reduced computational cost. Our investigation highlights the importance of the frequency-dependent fermion-boson coupling (Hedin vertex) for local vertex corrections. Namely, at weak coupling the fermion-spin-boson coupling suppresses the N\'eel temperature of the DMFT approximation compared to the static mean-field, whereas for large interaction it facilitates a huge enhancement of local spin-fluctuation exchange, giving rise to the effective-exchange energy scale 4t2/U4t^2/U4t2/U. We find that parameterizations of the vertex which neglect the nontrivial part of the fermion-boson coupling fail qualitatively at strong coupling.
We consider the thermodynamic consistency of the charge response function in the (extended) Hubbard model. In dynamical mean-field theory (DMFT), thermodynamic consistency is preserved. We prove that the static, homogeneous DMFT susceptibility is consistent as long as vertex corrections obtained from the two-particle impurity correlation function are included. In the presence of a nonlocal interaction, the problem may be treated within extended DMFT (EDMFT), or its diagrammatic extension, the dual boson approach. We show that here maintaining thermodynamic consistency requires knowledge of three- and four-particle impurity correlation functions, which are typically neglected. Nevertheless, the dual boson approximation to the response is remarkably close to consistency. This holds even when two-particle vertex corrections are neglected. EDMFT is consistent only in the strongly correlated regime and near half-filling, where the physics is predominantly local.
In the study of correlated systems, approximations based on the dynamical mean-field theory (DMFT) provide a practical way to take local vertex corrections into account, which capture, respectively, particle-particle screening at weak coupling and the formation of the local moment at strong coupling. We show that in both limits the local vertex corrections can be efficiently parametrized in terms of single-boson exchange, such that the two-particle physics described by DMFT and its diagrammatic extensions is recovered to good approximation and at a reduced computational cost. Our investigation highlights the importance of the frequency-dependent fermion-boson coupling (Hedin vertex) for local vertex corrections. Namely, at weak coupling the fermion--spin-boson coupling suppresses the N\'eel temperature of the DMFT approximation compared with the static mean field, whereas for large interaction it facilitates a huge enhancement of local spin-fluctuation exchange, giving rise to the effective-exchange energy scale 4t2/U4{t}^{2}/U4t2/U. We find that parametrizations of the vertex which neglect the nontrivial part of the fermion-boson coupling fail qualitatively at strong coupling.
In this paper, we present the details of the dual fermion (DF) method to study the nonlocal corrections to the single-site dynamical mean-field theory (DMFT). The DMFT two-particle Green's function is calculated using continuous-time quantum Monte Carlo method. The momentum dependence of the vertex function is analyzed and its renormalization based on the Bethe-Salpeter equation is performed in the particle-hole channel. We found magnetic instability for both the dual and the lattice fermions. Furthermore, the lattice fermion susceptibility is calculated in this method and also in another recently proposed method, namely, dynamical vertex approximation $(\text{D}\ensuremath{\Gamma}\text{A})$. The comparisons between these two methods are presented in both weak- and strong-coupling regions. Compared to the results from the quantum Monte Carlo calculation, the susceptibility obtained from the DF and $\text{D}\ensuremath{\Gamma}\text{A}$ methods are satisfactory.