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The Out-of-Equilibrium Time-Dependent Gutzwiller Approximation

Michele Fabrizio

Published Aug 16, 2016• 8 citations
OpenAlex

Abstract

We review the recently proposed extension of the Gutzwiller approximation, M. Schiro' and M. Fabrizio, Phys. Rev. Lett. 105, 076401 (2010), designed to describe the out-of-equilibrium time-evolution of a Gutzwiller-type variational wave function for correlated electrons. The method, which is strictly variational in the limit of infinite lattice-coordination, is quite general and flexible, and it is applicable to generic non-equilibrium conditions, even far beyond the linear response regime. As an application, we discuss the quench dynamics of a single-band Hubbard model at half-filling, where the method predicts a dynamical phase transition above a critical quench that resembles the sharp crossover observed by time-dependent dynamical mean field theory. We next show that one can actually define in some cases a multi-configurational wave function combination of a whole set of mutually orthogonal Gutzwiller wave functions. The Hamiltonian projected in that subspace can be exactly evaluated and is equivalent to a model of auxiliary spins coupled to non-interacting electrons, closely related to the slave-spin theories for correlated electron models. The Gutzwiller approximation turns out to be nothing but the mean-field approximation applied to that spin-fermion model, which displays, for any number of bands and integer fillings, a spontaneous $Z_2$ symmetry breaking that can be identified as the Mott insulator-to-metal transition.

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We reformulate the time-dependent Gutzwiller approximation by M. Schir\'o and M. Fabrizio, [Phys. Rev. Lett. 105, 076401 (2010)] in the framework of slave-boson mean-field theory, which is used to investigate the dynamical Mott transition of the generic two-band Hubbard model at half filling upon an interaction quench. Interorbital fluctuations lead to notable changes with respect to the single-band case. The singular dynamical transition is replaced by a broad regime of long-lived fluctuations between metallic and insulating states, accompanied by intriguing precursor behavior. A mapping to a spin model proves helpful to analyze the different regions in terms of the evolution of an Ising-like order parameter. Contrary to the static case, singlet occupations remain vital in the Mott-insulating regime with finite Hund's exchange.

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A simple and very flexible variational approach to the out-of-equilibrium quantum dynamics in strongly correlated electron systems is introduced through a time-dependent Gutzwiller wave function. As an application, we study the simple case of a sudden change of the interaction in the fermionic Hubbard model and find at the mean-field level an extremely rich behavior. In particular, a dynamical transition between small and large quantum quench regimes is found to occur at half-filling, in accordance with the analysis of Eckstein, Phys. Rev. Lett. 103, 056403 (2009)10.1103/PhysRevLett.103.056403, obtained by dynamical mean-field theory, that turns into a crossover at any finite doping.

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Gutzwiller wave functions for correlated electrons: theory and applications

Florian Gebhard

This work covers three lectures on Gutzwiller wave functions for correlated electron systems. In the first lecture, some basic ideas on model Hamiltonians and their motivation are outlined, Gutzwiller's variational approach to Landau Fermi-liquid theory is sketched, and, as a first application, the theory is applied to the one-band Hubbard model where the Brinkman–Rice metal-to-insulator transition is found. The second lecture is devoted to the perturbative calculation of expectation values. In this rather technical part the variational analog of Wick's theorem, Feynman diagrams, and the linked-cluster theorem are introduced. The important differences between the variational approach and the standard Green function technique are the absence of a time-dependence and the flexibility to select the expansion parameter of the variational perturbation theory. When this flexibility is used appropriately, not a single self-energy diagram must be calculated in the limit of large dimensions, i.e. in the limit of large lattice coordination number the expectation values can be evaluated exactly for general Hubbard-type models for all interaction strengths and band fillings. The third lecture covers the application of the theory to ferromagnetism of nickel. After a discussion of the nickel problem, multi-band Hubbard models and Gutzwiller wave functions are introduced and parameterized. The favourable comparison between the results from Gutzwiller theory and a large number of experiments shows that correlations play an important role in itinerant ferromagnets.

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The Gutzwiller Approach to out-of-equilibrium correlated fermions

Matteo Sandri

Correlated electron systems represent a wide class of materials which at equilibrium display fascinating properties. Several recent experimental breakthroughs in the field of femtosecond spectroscopy and cold atomic gases allow nowadays to investigate the real time dynamics of these many-body quantum systems. Since strongly correlated systems usually escape single particle approaches, the theoretical study of their dynamics constitutes a formidable problem which necessitates the development of novel techniques. In this Thesis we investigate the out-of-equilibrium physics of simple paradigmatic models that are believed to capture some essential physics of interacting fermions by means of the time dependent extension of the Gutzwiller Variational Approach. After an introductory Chapter on the recent results in this field, in Chapter 2 we present the Gutzwiller Approach in-and-out of equilibrium. In Chapter 3 we investigate the dynamics for the single band Hubbard model after a linear ramp of the Coulomb interaction. We will show that a dynamical transition appears for any duration of the ramp; this dynamical point is adiabatically connected to the zero temperature Metal-to-Insulator transition. We will then consider the role of quantum fluctuations beyond mean field. In Chapter 4 we consider the dynamics of an initial antiferromagnetic state under a quench of the interaction in the single band fermionic Hubbard model. We will show that non-thermal ordered states survive more than expected and that two different nonequilibrium antiferromagnets can be distinguished. Finally in Chapter 5 we will consider a two-band Hubbard model which we believe captures the main physics of the paradigmatic compound vanadium sesquioxide, V2 O3 . After an investigation of the equilibrium properties for this model, we will provide evidences that non-thermal metallic phases can emerge upon an excitation of a Mott insulator.

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Beyond simple variational approach for strongly correlated electron systems

Daniele Guerci

For weakly interacting many-body quantum systems one can apply the extensive framework of perturbative quantum field theory. On the other hand, strong interactions can not be treated practically in perturbation theory because of the absence of a small control parameter. In this context variational methods are a powerful tool to obtain reliable informations regarding the properties of the ground state of the strongly correlated electron system. In this thesis we present novel formulations of two widely used methods: the Gutzwiller wave function and the slave-spin theory. These techniques share a similar philosophy and the extensions are based on the common attitude towards a more detailed description of the high-energy incoherent excitations characterizing interacting electron systems together with low-energy quasiparticles excitations, captured by standard approaches. Our task is not only crucial for a faithful description of the insulating phase but also improves the variational characterization of the low-energy quasiparticle excitations. We apply the novel ghost-Gutzwiller wave function technique to tackle an intriguing phenomenon, namely the exciton Mott transition in photoexcited semiconductors. Despite being a quite old topic that goes back to the 1970's, the nature of the exciton Mott transition still defies a complete understanding. By considering an idealised model of photoexcited semiconductors we unveil the important role of the exciton binding energy in determining the nature of the transition. Moreover, our results uncover rather anomalous electron-hole liquid phase next to the transition, which still sustains excitonic excitations although being a degenerate Fermi liquid of heavy mass quasiparticles. By means of the Dirac-Frenkel variational principle, we generalize the ghost-Gutzwiller wave function to study the out of equilibrium dynamics of strongly correlated electron systems. Numerical results on the single-band Hubbard model show a remarkable agreement with those obtained with time-dependent dynamical mean field theory. We believe that the method opens the way to several promising developments and future applications. Concerning the slave-particle approach, we consider Anderson impurity models and we show that, within our formulation, the constraint on the slave-spin variable can be removed, leaving thermal average free by any projection on the "physical" subspace of the enlarged Hilbert space. To the best of our knowledge, this represents an exception and shows that our formulation is more convenient than other slave-particle approaches, where the constraint have to be implemented explicitly. The method, suited to deal with impurity models, finds direct application in studying time-dependent transport across an interacting quantum dot. To this aim we formulate, by means of the Keldysh Green's function, the slave-spin mean-field theory in the out of equilibrium framework and we apply the method to the dynamics of a driven quantum dot. Finally we study the current-voltage characteristic of an interacting quantum dot tunnel-coupled to the edge of a superconductive nanowire. The appearance of the topological Majorana edge mode is signalized by distinctive features in the charge transport properties of the junction. Apart from the well known half-integer zero bias conductance we find that the topological region is characterized by a vanishing Fano factor, that can be measured in experiments to detect the presence of a Majorana zero mode hybridized with the quantum dot.

•Oct 28, 2019•1 citation
We review the recently proposed extension of the Gutzwiller approximation, M. Schiro' and M. Fabrizio, Phys. Rev. Lett. 105, 076401 (2010), designed to describe the out-of-equilibrium time-evolution of a Gutzwiller-type variational wave function for correlated electrons. The method, which is strictly variational in the limit of infinite lattice-coordination, is quite general and flexible, and it is applicable to generic non-equilibrium conditions, even far beyond the linear response regime. As an application, we discuss the quench dynamics of a single-band Hubbard model at half-filling, where the method predicts a dynamical phase transition above a critical quench that resembles the sharp crossover observed by time-dependent dynamical mean field theory. We next show that one can actually define in some cases a multi-configurational wave function combination of a whole set of mutually orthogonal Gutzwiller wave functions. The Hamiltonian projected in that subspace can be exactly evaluated and is equivalent to a model of auxiliary spins coupled to non-interacting electrons, closely related to the slave-spin theories for correlated electron models. The Gutzwiller approximation turns out to be nothing but the mean-field approximation applied to that spin-fermion model, which displays, for any number of bands and integer fillings, a spontaneous Z2Z_2Z2​ symmetry breaking that can be identified as the Mott insulator-to-metal transition.
We reformulate the time-dependent Gutzwiller approximation by M. Schir\'o and M. Fabrizio, [Phys. Rev. Lett. 105, 076401 (2010)] in the framework of slave-boson mean-field theory, which is used to investigate the dynamical Mott transition of the generic two-band Hubbard model at half filling upon an interaction quench. Interorbital fluctuations lead to notable changes with respect to the single-band case. The singular dynamical transition is replaced by a broad regime of long-lived fluctuations between metallic and insulating states, accompanied by intriguing precursor behavior. A mapping to a spin model proves helpful to analyze the different regions in terms of the evolution of an Ising-like order parameter. Contrary to the static case, singlet occupations remain vital in the Mott-insulating regime with finite Hund's exchange.
A simple and very flexible variational approach to the out-of-equilibrium quantum dynamics in strongly correlated electron systems is introduced through a time-dependent Gutzwiller wave function. As an application, we study the simple case of a sudden change of the interaction in the fermionic Hubbard model and find at the mean-field level an extremely rich behavior. In particular, a dynamical transition between small and large quantum quench regimes is found to occur at half-filling, in accordance with the analysis of Eckstein, Phys. Rev. Lett. 103, 056403 (2009)10.1103/PhysRevLett.103.056403, obtained by dynamical mean-field theory, that turns into a crossover at any finite doping.
We study the nonequilibrium dynamics in the fermionic Hubbard model after a sudden change of the interaction strength. To this scope, we introduce a time-dependent variational approach in the spirit of the Gutzwiller ansatz. At the saddle-point approximation, we find at half filling a sharp transition between two different regimes of small and large coherent oscillations, separated by a critical line of quenches where the system is found to relax. Any finite doping washes out the transition, leaving aside just a sharp crossover. In order to investigate the role of quantum fluctuations, we map the model onto an auxiliary quantum Ising model in a transverse field coupled to free fermionic quasiparticles. Remarkably, the Gutzwiller approximation turns out to correspond to the mean-field decoupling of this model in the limit of infinite coordination lattices. The advantage is that we can go beyond mean field and include Gaussian fluctuations around the non-equilibrium mean-field dynamics. Unlike at equilibrium, we find that quantum fluctuations become massless and eventually unstable before the mean-field dynamical critical line, which suggests they could even alter qualitatively the mean-field scenario.
This work covers three lectures on Gutzwiller wave functions for correlated electron systems. In the first lecture, some basic ideas on model Hamiltonians and their motivation are outlined, Gutzwiller's variational approach to Landau Fermi-liquid theory is sketched, and, as a first application, the theory is applied to the one-band Hubbard model where the Brinkman–Rice metal-to-insulator transition is found. The second lecture is devoted to the perturbative calculation of expectation values. In this rather technical part the variational analog of Wick's theorem, Feynman diagrams, and the linked-cluster theorem are introduced. The important differences between the variational approach and the standard Green function technique are the absence of a time-dependence and the flexibility to select the expansion parameter of the variational perturbation theory. When this flexibility is used appropriately, not a single self-energy diagram must be calculated in the limit of large dimensions, i.e. in the limit of large lattice coordination number the expectation values can be evaluated exactly for general Hubbard-type models for all interaction strengths and band fillings. The third lecture covers the application of the theory to ferromagnetism of nickel. After a discussion of the nickel problem, multi-band Hubbard models and Gutzwiller wave functions are introduced and parameterized. The favourable comparison between the results from Gutzwiller theory and a large number of experiments shows that correlations play an important role in itinerant ferromagnets.
Correlated electron systems represent a wide class of materials which at equilibrium display fascinating properties. Several recent experimental breakthroughs in the field of femtosecond spectroscopy and cold atomic gases allow nowadays to investigate the real time dynamics of these many-body quantum systems. Since strongly correlated systems usually escape single particle approaches, the theoretical study of their dynamics constitutes a formidable problem which necessitates the development of novel techniques. In this Thesis we investigate the out-of-equilibrium physics of simple paradigmatic models that are believed to capture some essential physics of interacting fermions by means of the time dependent extension of the Gutzwiller Variational Approach. After an introductory Chapter on the recent results in this field, in Chapter 2 we present the Gutzwiller Approach in-and-out of equilibrium. In Chapter 3 we investigate the dynamics for the single band Hubbard model after a linear ramp of the Coulomb interaction. We will show that a dynamical transition appears for any duration of the ramp; this dynamical point is adiabatically connected to the zero temperature Metal-to-Insulator transition. We will then consider the role of quantum fluctuations beyond mean field. In Chapter 4 we consider the dynamics of an initial antiferromagnetic state under a quench of the interaction in the single band fermionic Hubbard model. We will show that non-thermal ordered states survive more than expected and that two different nonequilibrium antiferromagnets can be distinguished. Finally in Chapter 5 we will consider a two-band Hubbard model which we believe captures the main physics of the paradigmatic compound vanadium sesquioxide, V2 O3 . After an investigation of the equilibrium properties for this model, we will provide evidences that non-thermal metallic phases can emerge upon an excitation of a Mott insulator.
For weakly interacting many-body quantum systems one can apply the extensive framework of perturbative quantum field theory. On the other hand, strong interactions can not be treated practically in perturbation theory because of the absence of a small control parameter. In this context variational methods are a powerful tool to obtain reliable informations regarding the properties of the ground state of the strongly correlated electron system. In this thesis we present novel formulations of two widely used methods: the Gutzwiller wave function and the slave-spin theory. These techniques share a similar philosophy and the extensions are based on the common attitude towards a more detailed description of the high-energy incoherent excitations characterizing interacting electron systems together with low-energy quasiparticles excitations, captured by standard approaches. Our task is not only crucial for a faithful description of the insulating phase but also improves the variational characterization of the low-energy quasiparticle excitations. We apply the novel ghost-Gutzwiller wave function technique to tackle an intriguing phenomenon, namely the exciton Mott transition in photoexcited semiconductors. Despite being a quite old topic that goes back to the 1970's, the nature of the exciton Mott transition still defies a complete understanding. By considering an idealised model of photoexcited semiconductors we unveil the important role of the exciton binding energy in determining the nature of the transition. Moreover, our results uncover rather anomalous electron-hole liquid phase next to the transition, which still sustains excitonic excitations although being a degenerate Fermi liquid of heavy mass quasiparticles. By means of the Dirac-Frenkel variational principle, we generalize the ghost-Gutzwiller wave function to study the out of equilibrium dynamics of strongly correlated electron systems. Numerical results on the single-band Hubbard model show a remarkable agreement with those obtained with time-dependent dynamical mean field theory. We believe that the method opens the way to several promising developments and future applications. Concerning the slave-particle approach, we consider Anderson impurity models and we show that, within our formulation, the constraint on the slave-spin variable can be removed, leaving thermal average free by any projection on the "physical" subspace of the enlarged Hilbert space. To the best of our knowledge, this represents an exception and shows that our formulation is more convenient than other slave-particle approaches, where the constraint have to be implemented explicitly. The method, suited to deal with impurity models, finds direct application in studying time-dependent transport across an interacting quantum dot. To this aim we formulate, by means of the Keldysh Green's function, the slave-spin mean-field theory in the out of equilibrium framework and we apply the method to the dynamics of a driven quantum dot. Finally we study the current-voltage characteristic of an interacting quantum dot tunnel-coupled to the edge of a superconductive nanowire. The appearance of the topological Majorana edge mode is signalized by distinctive features in the charge transport properties of the junction. Apart from the well known half-integer zero bias conductance we find that the topological region is characterized by a vanishing Fano factor, that can be measured in experiments to detect the presence of a Majorana zero mode hybridized with the quantum dot.