Functional-integral techniques are used to study correlated fermion models of popular interest: the prototypical Hubbard models. Recent progress has been made in the functional-integral approach to such correlated Fermi systems by introducing a spin-space reference frame that :fluctuates in space and time, Introducing fermions with varying quantization a.xis on the lattice allows the functional-integral representation to assume a uniform approximation over the entire range of the interaction strength U, reproducing the expected mean fields at the saddlepoints along with gapless excitation spectrums. First, the framework necessary for this study is developed: second quantization and the second quantized models of correlated fermions that are to be examined are briefly reviewed. Next, an introduction to first and second quantized functional integrals is followed by basic functional-integral techniques employed to study quantum many-particle systems. Once the background necessary to investigate this approach has been given, the :fluctuating spin-space reference frame is described and is examined in the two-site problem, where an exact diagonalization may be performed. A functional-integral over one-vertex polygonal paths is used to approximate the partition function in a fixed reference frame orientation. This functional-integral representation is studied in the low-to-intermediate and high temperature regimes. A classification of the quantization a.xis configurations, based on classical spin waves, is motivated and presented.
Functional-integral techniques are used to study correlated fermion models of popular interest: the prototypical Hubbard models. Recent progress has been made in the functional-integral approach to such correlated Fermi systems by introducing a spin-space reference frame that :fluctuates in space and time, Introducing fermions with varying quantization a.xis on the lattice allows the functional-integral representation to assume a uniform approximation over the entire range of the interaction strength U, reproducing the expected mean fields at the saddlepoints along with gapless excitation spectrums. First, the framework necessary for this study is developed: second quantization and the second quantized models of correlated fermions that are to be examined are briefly reviewed. Next, an introduction to first and second quantized functional integrals is followed by basic functional-integral techniques employed to study quantum many-particle systems. Once the background necessary to investigate this approach has been given, the :fluctuating spin-space reference frame is described and is examined in the two-site problem, where an exact diagonalization may be performed. A functional-integral over one-vertex polygonal paths is used to approximate the partition function in a fixed reference frame orientation. This functional-integral representation is studied in the low-to-intermediate and high temperature regimes. A classification of the quantization a.xis configurations, based on classical spin waves, is motivated and presented.
The application of functional integral methods and the Hubbard--Stratonovich transformation to the Hubbard model is discussed. For the attractive case, using a simple gauge transformation of the superconducting order parameter field, the effective action for the low-energy phase excitations is derived. Inclusion of the electromagnetic field is straightforward. For the repulsive case at half--filling use of a fluctuating spin reference frame allows a derivation of the effective nonlinear sigma model for arbitrary coupling strength U. Results for the spin-wave velocity and the spin stiffness are obtained for arbitrary U. Away from half--filling, at large U an effective action for doped fermions and the spins is found which is related to the slave fermion formulation of the correlated fermion problem. The formalism is generalized to include the full SU(2)xSU(2) symmetry of the Hubbard model. This allows the derivation of a Ginzburg-Landau like theory that includes both particle-hole and particle-particle excitations. (paper at the NATO workshop on the Hubbard model, San Sebastian, Spain, oct. 1993)
The Hubbard model is investigated using functional integrals and a Hubbard-Stratonovich decomposition of the interaction term. Using a spin-space reference frame that fluctuates in time and space, the effective action both is spin-rotation invariant and exhibits the correct Hartree-Fock saddle point. For strong correlation the effective action for free carriers and spins coupled via a gauge field is obtained as a systematic expansion in t/U. The spiral state existing for small doping is discussed. The formalism allows straightforward generalization to intermediate and weak coupling.
In this thesis, we use the Dual Fermion approximation (DF) to study the Hubbard model on the 2D square lattice by using two-particle quantities such as susceptibilities and full vertex functions. In the first chapter we give an introduction to the strongly correlated systems including their definitions and features. Then, in the next chapter, to solve our model we present some numerical methods. The numerical methods that we used for our study are the dynamical mean-field theory (DMFT), the continuous-time auxiliary field impurity solver (CTAUX), Fluctuation diagnostics and Dual Fermion approximation (DF). The DF method provides high-resolution results for single-particle quantities such as the density of states (DOS) and Self Energy as well two particles spin susceptibility and vertex functions. With these results, we can present high-resolution results of the fluctuation diagnostics method with minimal computational expense. We examine the full Q-vector dependence of the extended self-energy at the Nodal and Antinodal k-points and provide interpretation for the claim that spin fluctuations are responsible for the observed metal-to-insulator behaviour.
Functional integral representation of the partition functionThe customary approach to nonrelativistic many-body theory is to proceed with the method of second quantization begun in the first chapter.There is another approach, the method of functional integrals, which we shall follow here.Of course, what can be done in one formalism can always be done in another.Nevertheless, functional integrals seem to be the method of choice for most elementary particle theorists these days, and they seem to lend themselves more readily to nonperturbative phenomena such as tunneling, instantons, lattice gauge theory, etc.For gauge theories they are practically indispensable.However, there is a certain amount of formalism that must be developed before we can start to discuss physical applications.In this chapter, we shall derive the functional integral representation of the partition function for interacting relativistic non-gauge field theories.As a check on the formalism, as well as to obtain some feeling for how functional integrals work, we shall then rederive some well-known results on relativistic ideal gases for bosons and fermions.
In the first part of the Thesis we mostly concentrate on spectral properties of strongly correlated systems and on their equilibrium properties. This is accomplished by the general concept of imaginary-time dynamics which we apply to a number of different problems in which different strengths of this approach emerge. In Chapter 1 we introduce the formalism that allows for a connection between the quantum and the classical worlds. The connection is established by means of the imaginary-time quantum evolution which, under certain circumstances, is shown to be equivalent to a classical stochastic process. It is further shown that exact static and spectral properties of correlated systems can be obtained when this mapping is feasible. The relationship between the imaginary-time dynamics in different frameworks such as the path-integral and the perturbative one is also underlined. In Chapter 2 we present a specific implementation of the general ideas previously presented. In particular we introduced an extension to lattice systems of the Reptation Monte Carlo algorithm [30] which benefits of a sampling scheme based on directed updates. Specific improvements over the existing methodologies consist in the unbiased evaluation of the imaginary-time path integrals for bosons and a systematic scheme to improve over the Fixed-node approximation for fermions. Applications to the Hubbard and the Heisenberg models are presented. In Chapter 3 we demonstrate the application of the imaginary-time dynamics to the exact study of spectral properties. Subject of our attention is a highly anharmonic and correlated quantum crystal such as Helium 4 at zero temperature.[33] Concerning this system, we have obtained the first ab-initio complete phonon dispersion in good agreement with neutron spectroscopy experiments. Moreover, we have also studied the density excitations of solid helium in a region of wave-vectors in between the collective (phonon) and the single-particle regimes, where the presence of residual coherence in the dynamics shows analogies between the highly anharmonic crystal and the superfluid phase. In Chapter 4 we introduce a novel method, based on the imaginary-time dynamics, to obtain unbiased estimates of fermionic properties.[34] By means of this method and of a very accurate variational state, we provide strong evidence for the stability of a saturated ferromagnetic phase in the high-density regime of the two-dimensional infinite-U Hubbard model. By decreasing the electron density, we observe a discontinuous transition to a paramagnetic phase, accompanied by a divergence of the susceptibility on the paramagnetic side. This behavior, resulting from a high degeneracy among different spin sectors, is consistent with an infinite-order phase transition scenario. In Chapter 5 the use of imaginary-time dynamics in the context of finite-temperature response functions is highlighted. As an application, we study an intriguing quantum phase featuring both glassy order and Bose-Einstein condensation. [35] We introduce and validate a model for the role of geometrical frustration in the coexistence of off-diagonal long range order with an amorphous density profile. The exact characterization of the response of the system to an external density perturbation is what allows here to establish the existence of a spin-glass phase. The differences between such a phase and the otherwise insulating "Bose glasses" are further elucidated in the Chapter. In the second part of the Thesis we focus our attention on the dynamics of closed systems out of equilibrium. This is accomplished by both non-stochastic exact methods for the dynamics and the introduction of a novel time-dependent Variational Monte Carlo scheme. In Chapter 6 exact diagonalization schemes and renormalization-based methods for one-dimensional systems are introduced. We identify key phenomenological traits resulting from the many-body correlation in closed systems driven sufficiently away from equilibrium.[31] We provide evidences that the dynamics of interacting lattice bosons away from equilibrium can be trapped into extremely long-lived inhomogeneous metastable states. The slowing down of incoherent density excitations above a threshold energy, much reminiscent of a dynamical arrest on the verge of a glass transition, is identified as the key feature of this phenomenon. In Chapter 7 we present an extension to dynamical properties of the Variational Quantum Monte Carlo method.[32] This is accomplished by introducing a general class of time-dependent variational states which is based on the mapping of the many-body dynamics onto an instantaneous ground-state problem. The application of the method to the experimentally relevant quantum quenches of interacting bosons reveals the accuracy and the reliability of the introduced numerical scheme. We indeed obtain for the first time a consistent variational description of the approach to the equilibrium of local observables and underline the origin of the metastability and glassy behavior previously identified. In the very last part we draw our conclusions and show some possible paths for stimulating future research.
In this Thesis, we develop and apply an accurate method to determine the ground-state properties of strongly-correlated electrons in the framework of lattice model Hamiltonians. In lattice density-functional theory (LDFT) the basic variable is the one-particle density matrix γ. From a generalized HK theorem, the ground state energy Egs[γgs] = minγ E[γ] is obtained by minimizing the energy-functional E[γ] over all the physical or representable γ. The energy functional can be divided into two contributions: the kinetic-energy functional T [γ], which linear dependence on γ is exactly known, and the correlation-energy functional W [γ], which dependence on γ is not explicitly known. Finding accurate approximations for W [γ] constitutes the actual challenge of this thesis. Part of this work is based on previous studies which derive an approximation of W [γ] for the Hubbard Hamiltonian based on scaling hypothesis and an exact analytical results for the Hubbard dimer. However, this approach is limited to spin independent and homogeneous systems. In order to extend the scope of LDFT, we have developed three different approaches to derive W [γ] in order to study broken symmetry problems. First we extend the previous scaling functional to system having charge transfer. By a systematic study of the dependence of W [γ] on the charge distribution we find similar scaling properties as for the homogeneous case. An extension to the Hubbard model on bipartite lattices is then derived and applied to finite and infinite systems with repulsive and attractive interactions. The high accuracy of this functional is demonstrated. Nevertheless, this approach is difficult to transfer to more complex systems, since the calculation of W [γ] applies to the system as a whole. To overcome this problem, we derive another approximation based on local scaling properties. This functional is formulated on-site so that it can be applied to any ordered or disordered Hamiltonian with on-site interaction. As applications we study the metal-insulator transition in the ionic Hubbard model in oneand two-dimensions, as well as the one-dimensional Hubbard chain with first and second nearest neighbor hoppings. Finally, we develop a numerical approach of W [γ], on the basis on exact diagonalizations of an effective many-body Hamiltonian corresponding to a cluster surrounded by an effective medium. This effective Hamiltonian depends on the density matrix γ and allows to derive approximation to W [γ] which improve systematically with increasing cluster size. The formulation is spin-dependent and allows a straightforward generalization to multi-orbital correlated systems such spd-Hamiltonians. In addition it take into account the effects of short-range charge and spin fluctuations in the functional. The accuracy of the method is demonstrated for the Hubbard model by comparison with the Bethe-Ansatz solution (1D) and quantum Monte Carlo simulations (2D). Finally, an outlook or relevant future developments of the theory is provided.