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Parameterizations of local vertex corrections from weak to strong coupling: importance of the Hedin three-leg vertex

Viktor Harkov, Alexander I. Lichtenstein, Friedrich Krien

Published Apr 23, 2021• 0 citations
OpenAlex

Abstract

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 $4t^2/U$. We find that parameterizations of the vertex which neglect the nontrivial part of the fermion-boson coupling fail qualitatively at strong coupling.

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Parametrizations of local vertex corrections from weak to strong coupling: Importance of the Hedin three-leg vertex

Viktor Harkov, Alexander I. Lichtenstein, Friedrich Krien

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 $4{t}^{2}/U$. We find that parametrizations of the vertex which neglect the nontrivial part of the fermion-boson coupling fail qualitatively at strong coupling.

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Functional renormalization group for strongly interacting Fermi systems

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The treatment of strongly interacting two-dimensional Fermi systems constitutes one of the most challenging problems in the field of condensed matter physics. Many theoretical works focused on the strongly coupled Hubbard model, since it is expected to capture the most important physics of cuprate superconductors. Due to our methodological improvements and understanding of the frequency dependence of the two-particle vertex function, the functional renormalization group combined with the dynamical mean field theory can now be used to study competing correlations in the strongly interacting regime. While limited to moderate interaction strengths, the functional renormalization group describes efficiently systems with a hierarchy of different energy scales and competing correlations. For instance, it provides definite evidence for d-wave superconductivity in the two-dimensional Hubbard model at moderate coupling. In a first project, we study the frequency dependence of the one-particle irreducible vertex function generated by the functional renormalization group flow. The frequency dependence, which becomes singular for strong interactions, appears to be important already for moderate couplings, and it cannot be represented by separate channels each depending on a single linear combination of frequencies. For strongly interacting systems, the dynamical mean field theory captures strong local correlation effects nonperturbatively. With this approximation, we study the impact of local correlations on the magnetic susceptibility. The local dynamics strongly affects the spin response function and its momentum dependence. In contrast to the widely used random-phase approximation with self-energy corrections that predicts Néel antiferromagnetic order, the local vertex corrections favor an incommensurate order similar to the ordering instability predicted by the Fermi surface geometry, as for weakly interacting systems. The dynamical mean field theory is also used as starting point for the functional renormalization group flow. We demonstrate that, due to our improvements for the parametrization of the vertex function, this approach is actually able to access the strong coupling physics. Moreover, we derive a flow scheme that conserves the local contributions and reduces the truncation error of the flow equations. In the strongly interacting regime, we capture strong d-wave pairing correlations driven by magnetic fluctuations with a mechanism similar to the one observed in the weakly interacting system.

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Single-boson exchange decomposition of the vertex function

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We present a decomposition of the two-particle vertex function of the single-band Anderson impurity model which imparts a physical interpretation of the vertex in terms of the exchange of bosons of three flavors. We evaluate the various components of the vertex for an impurity model corresponding to the half-filled Hubbard model within dynamical mean-field theory. For small values of the interaction almost the entire information encoded in the vertex function corresponds to single-boson exchange processes, which can be represented in terms of the Hedin three-leg vertex and the screened interaction. Also for larger interaction, the single-boson exchange still captures scatterings between electrons and the dominant low-energy fluctuations and provides a unified description of the vertex asymptotics. The proposed decomposition of the vertex does not require the matrix inversion of the Bethe-Salpeter equation. Therefore, it represents a computationally lighter and hence more practical alternative to the parquet decomposition.

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Nonequilibrium methods to treat vertex corrections in correlated electron systems

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In systems of indistinguishable particles, correlations between the quantum degrees of freedom can give rise to collective modes where particles behave coherently together over some correlation length and time, thereby forming quasiparticles. One example of such quasiparticle would be the π-ton [66], describing the binding of two particle-hole pairs via the exchange of momentum corresponding to the antiferromagnetic (AFM) wave vector. These quasiparticles would emerge in the vicinity of an AFM ordering instability [66, 119, 120] and nonlocal correlations are crucial to describe them. Especially, in systems out of equilibrium, nonlocality can give rise to prethermal states wherein the distribution function can be momentum-dependent [92, 119], and nonthermal exotic physics can be observed and manipulated [40, 68, 79, 84, 93, 132, 147, 157–159]. To be able to model and simulate systems out of equilibrium is a challenge. A few numerical methods such as nonequilibrium Dynamical Mean Field Theory (DMFT) [44] have been used extensively [5]. Nonequilibrium DMFT is designed to treat nonperturbatively the local time-dependent single-particle correlations. Since phenomena such as quantum criticality, high-Tc superconductivity or the creation of π-tons via light-matter coupling stem from nonlocal two-particle correlations, one needs to resort to diagrammatic extensions to DMFT [103] and other methods to effectively describe them, such as the post-processing DMFT treatment of vertex corrections, which will be introduced. The Two-Particle Self-Consistent approach (TPSC) and its variants figure among those methods that include nonlocal two-particle and single-particle correlations in a self-consistent way [121, 122]. TPSC and its variants have the ability to capture the effect of the growing spin fluctuations (paramagnons) in the self-energy when close to amagnetic phase transition leading to the breakdown of the Fermi-liquid quasiparticles at the Fermi level: this would mark the onset of a pseudo-gap [145, 152]. It fulfils the Mermin-Wagner theorem in two dimensions, the Pauli principle, and various two-particle local sum-rules [152]. In the works embodied in this thesis, numerical methods have been designed to access nonequilibrium regimes, by changing model parameters across time, allowing for nonlocal correlations to be properly included. With these new algorithms at hand, the π-tons were studied in the optical conductivity and magnetic response [119, 120] as well as spin and charge fluctuations in the 2D and 3D single-band Hubbard model [121, 122]. It is demonstrated by means of those methods that nonlocal two-particle vertex corrections can underpin prethermal states and could generate transient nonthermal states such as low-energy charge excitations associated with nonthermal negative temperatures. It is also shown that states lying close to the Fermi level control the thermalization timescale and that lattice hopping quenches changing the unit-cell dimensionality could allow one to play around with the charge and spin scattering channels.

•Apr 19, 2023•0 citations

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

Friedrich Krien

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.

arXiv:1901.02832•Physical review. B./Physical review. B•Jun 3, 2019•29 citations
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.
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.
The treatment of strongly interacting two-dimensional Fermi systems constitutes one of the most challenging problems in the field of condensed matter physics. Many theoretical works focused on the strongly coupled Hubbard model, since it is expected to capture the most important physics of cuprate superconductors. Due to our methodological improvements and understanding of the frequency dependence of the two-particle vertex function, the functional renormalization group combined with the dynamical mean field theory can now be used to study competing correlations in the strongly interacting regime. While limited to moderate interaction strengths, the functional renormalization group describes efficiently systems with a hierarchy of different energy scales and competing correlations. For instance, it provides definite evidence for d-wave superconductivity in the two-dimensional Hubbard model at moderate coupling. In a first project, we study the frequency dependence of the one-particle irreducible vertex function generated by the functional renormalization group flow. The frequency dependence, which becomes singular for strong interactions, appears to be important already for moderate couplings, and it cannot be represented by separate channels each depending on a single linear combination of frequencies. For strongly interacting systems, the dynamical mean field theory captures strong local correlation effects nonperturbatively. With this approximation, we study the impact of local correlations on the magnetic susceptibility. The local dynamics strongly affects the spin response function and its momentum dependence. In contrast to the widely used random-phase approximation with self-energy corrections that predicts Néel antiferromagnetic order, the local vertex corrections favor an incommensurate order similar to the ordering instability predicted by the Fermi surface geometry, as for weakly interacting systems. The dynamical mean field theory is also used as starting point for the functional renormalization group flow. We demonstrate that, due to our improvements for the parametrization of the vertex function, this approach is actually able to access the strong coupling physics. Moreover, we derive a flow scheme that conserves the local contributions and reduces the truncation error of the flow equations. In the strongly interacting regime, we capture strong d-wave pairing correlations driven by magnetic fluctuations with a mechanism similar to the one observed in the weakly interacting system.
We present a decomposition of the two-particle vertex function of the single-band Anderson impurity model which imparts a physical interpretation of the vertex in terms of the exchange of bosons of three flavors. We evaluate the various components of the vertex for an impurity model corresponding to the half-filled Hubbard model within dynamical mean-field theory. For small values of the interaction almost the entire information encoded in the vertex function corresponds to single-boson exchange processes, which can be represented in terms of the Hedin three-leg vertex and the screened interaction. Also for larger interaction, the single-boson exchange still captures scatterings between electrons and the dominant low-energy fluctuations and provides a unified description of the vertex asymptotics. The proposed decomposition of the vertex does not require the matrix inversion of the Bethe-Salpeter equation. Therefore, it represents a computationally lighter and hence more practical alternative to the parquet decomposition.
We give an elementary introduction to a recent diagrammatic extension of dynamical mean field theory (DMFT) coined dynamical vertex approximation (DΓΓΓA). This approach contains the important local correlations of DMFT, giving, among others, rise to quasiparticle renormalizations, Mott-Hubbard transitions and magnetism, but also non-local correlations beyond. The latter are at the very essence of many physical phenomena in strongly correlated elecectron systems. As correlations are treated equally on all length scales, DΓΓΓA allows us to describe physical phenomena such as magnons, quantum criticality, and the interplay between antiferromagnetism and superconductivity. We review results hitherto obtained for the Hubbard model in dimensions d=3, 2, and 1.
In systems of indistinguishable particles, correlations between the quantum degrees of freedom can give rise to collective modes where particles behave coherently together over some correlation length and time, thereby forming quasiparticles. One example of such quasiparticle would be the π-ton [66], describing the binding of two particle-hole pairs via the exchange of momentum corresponding to the antiferromagnetic (AFM) wave vector. These quasiparticles would emerge in the vicinity of an AFM ordering instability [66, 119, 120] and nonlocal correlations are crucial to describe them. Especially, in systems out of equilibrium, nonlocality can give rise to prethermal states wherein the distribution function can be momentum-dependent [92, 119], and nonthermal exotic physics can be observed and manipulated [40, 68, 79, 84, 93, 132, 147, 157–159]. To be able to model and simulate systems out of equilibrium is a challenge. A few numerical methods such as nonequilibrium Dynamical Mean Field Theory (DMFT) [44] have been used extensively [5]. Nonequilibrium DMFT is designed to treat nonperturbatively the local time-dependent single-particle correlations. Since phenomena such as quantum criticality, high-Tc superconductivity or the creation of π-tons via light-matter coupling stem from nonlocal two-particle correlations, one needs to resort to diagrammatic extensions to DMFT [103] and other methods to effectively describe them, such as the post-processing DMFT treatment of vertex corrections, which will be introduced. The Two-Particle Self-Consistent approach (TPSC) and its variants figure among those methods that include nonlocal two-particle and single-particle correlations in a self-consistent way [121, 122]. TPSC and its variants have the ability to capture the effect of the growing spin fluctuations (paramagnons) in the self-energy when close to amagnetic phase transition leading to the breakdown of the Fermi-liquid quasiparticles at the Fermi level: this would mark the onset of a pseudo-gap [145, 152]. It fulfils the Mermin-Wagner theorem in two dimensions, the Pauli principle, and various two-particle local sum-rules [152]. In the works embodied in this thesis, numerical methods have been designed to access nonequilibrium regimes, by changing model parameters across time, allowing for nonlocal correlations to be properly included. With these new algorithms at hand, the π-tons were studied in the optical conductivity and magnetic response [119, 120] as well as spin and charge fluctuations in the 2D and 3D single-band Hubbard model [121, 122]. It is demonstrated by means of those methods that nonlocal two-particle vertex corrections can underpin prethermal states and could generate transient nonthermal states such as low-energy charge excitations associated with nonthermal negative temperatures. It is also shown that states lying close to the Fermi level control the thermalization timescale and that lattice hopping quenches changing the unit-cell dimensionality could allow one to play around with the charge and spin scattering channels.
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.