This thesis deals with quantum Monte Carlo simulations of correlated low dimensional electron systems. The correlation that we have in mind is always given by the Hubbard type electron electron interaction in various settings. To facilitate this task, we develop the necessary methods in the first part. We develop the continuous time interaction expansion quantum algorithm in a manner suitable for the treatment of effective and non-equilibrium problems. In the second part of this thesis we consider various applications of the algorithms. First we examine a correlated one-dimensional chain of electrons that is subject to some form of quench dynamics where we suddenly switch off the Hubbard interaction. We find the light-cone-like Lieb-Robinson bounds and forms of restricted equilibration subject to the conserved quantities. Then we consider a Hubbard chain subject to Rashba spin-orbit coupling in thermal equilibrium. This system could very well be realized on a surface with the help of metallic adatoms. We find that we can analytically connect the given model to a model without spin-orbit coupling. This link enabled us to interpret various results for the standard Hubbard model, such as the single-particle spectra, now in the context of the Hubbard model with Rashba spin-orbit interaction. And finally we have considered a magnetic impurity in a host consisting of a topological insulator. We find that the impurity still exhibits the same features as known from the single impurity Anderson model. Additionally we study the effects of the impurity in the bath and we find that in the parameter regime where the Kondo singlet is formed the edge state of the topological insulator is rerouted around the impurity.
This thesis deals with quantum Monte Carlo simulations of correlated low dimensional electron systems. The correlation that we have in mind is always given by the Hubbard type electron electron interaction in various settings. To facilitate this task, we develop the necessary methods in the first part. We develop the continuous time interaction expansion quantum algorithm in a manner suitable for the treatment of effective and non-equilibrium problems. In the second part of this thesis we consider various applications of the algorithms. First we examine a correlated one-dimensional chain of electrons that is subject to some form of quench dynamics where we suddenly switch off the Hubbard interaction. We find the light-cone-like Lieb-Robinson bounds and forms of restricted equilibration subject to the conserved quantities. Then we consider a Hubbard chain subject to Rashba spin-orbit coupling in thermal equilibrium. This system could very well be realized on a surface with the help of metallic adatoms. We find that we can analytically connect the given model to a model without spin-orbit coupling. This link enabled us to interpret various results for the standard Hubbard model, such as the single-particle spectra, now in the context of the Hubbard model with Rashba spin-orbit interaction. And finally we have considered a magnetic impurity in a host consisting of a topological insulator. We find that the impurity still exhibits the same features as known from the single impurity Anderson model. Additionally we study the effects of the impurity in the bath and we find that in the parameter regime where the Kondo singlet is formed the edge state of the topological insulator is rerouted around the impurity.
In this thesis, we describe methods for solving quantum impurity models out of equilibrium, and consider several applications of these methods. Quantum impurity models describe systems in which a small subsystem (the impurity) is coupled to a large external environment (the bath). These models are useful in describing a wide variety of physical systems, including quantum dots, absorbed adatoms, and molecular junctions. They are also important for the study of lattice models, such as the Hubbard model, where they appear as auxiliary problems within the framework of dynamical mean field theory (DMFT). Many interesting phenomena in these systems, such as transport through a quantum dot, or optical pumping of a Mott insulator, occur away from equilibrium. Theoretical description of these phenomena requires methods that are capable of handling both real time evolution and strong correlation effects presenting a formidable challenge. In this thesis, we describe several methods for the solution of non-equilibrium quantum impurity models which meet this challenge. These methods are based on an expansion in the coupling between the impurity and the bath known as the hybridization expansion. Chapter 1 gives an introduction to the problems addressed in this thesis. Chapter 2 provides a brief overview of Keldysh formalism for nonequilibrium problems. Chapter 3 describes the bare hybridization expansion for the Anderson impurity model as well as its bold extensions. In particular we derive the non-crossing approximation (NCA), the one-crossing approximation (OCA), the inchworm expansion, and a bold expansion for the impurity Green's function. Chapter 4 describes the implementation of a quantum Monte Carlo algorithm based on the inchworm expansion. The rest of the thesis describes applications of these algorithms to problems of physical interest. Chapters 5 and 6 apply the methods previously described to understanding the Kondo effect in quantum dot systems. The first chapter examines the behavior of the Kondo effect under an applied voltage bias, a classic non-equilibrium strongly-correlated problem. The second chapter examines different ways of measuring the cloud of electrons which screen the impurity spin in the Kondo regime. Chapters 7 and 8 apply the same methods to the Hubbard model using the Dynamical mean-field theory (DMFT) mapping. The first chapter studies the Hubbard model in equilibrium using the numerically exact inchworm quantum Monte Carlo method. The second chapter studies the possibility of dynamic switching between the metal and Mott-insulator states of the Hubbard model using the one-crossing approximation (OCA). Finally chapter 9 gives some overall conclusions and suggests future directions for the development of hybridization expansion methods.
We present, in this dissertation, a numerical simulation method to study interacting fermion systems. The general simulation procedures are discussed in connection with a description of a Quantum Monte Carlo simulation algorithm for interacting electrons on lattices. The algorithm presented here has been used to simulate interacting electrons on lattices, and it makes possible the study of substantially larger systems than can be studied by other numerical methods. As long as certain limits of applicability are respected, model Hamiltonians of interacting electrons can be studied without resort to uncontrolled approximations. The method then provides nearly exact solutions to model Hamiltonians of many-body systems, in the sense that the degree of error can be controlled. We also discuss some results obtained from simulations of the extended Hubbard model and and the periodic Anderson model. For the extended Hubbard model in two dimensions, different regions are identified where electron correlation produces antiferromagnetism, charge-density-waves, and singlet pairing superconducting behaviors. We also find regions where transitions from one type of correlation to another occur. For the symmetric periodic Anderson model, we observe the formation of local spin moments at high temperatures and their quenching at low temperatures, as in the single impurity Anderson model. In addition, we find antiferromagnetic interaction between f local moments at low temperatures which are not present in a single impurity problem.
This work is motivated by the fact that the investigation of non-equilibrium phenomena in strongly correlated electron systems has developed into one of the most active and exciting branches of condensed matter physics as it provides rich new insights that could not be obtained from the study of equilibrium situations. However, a theoretical description of those phenomena is missing. Therefore, in this thesis, we develop a numerical method that can be used to study two minimal models -- the Hubbard model and the Anderson impurity model with general parameter range and time dependence. We begin by introducing the theoretical framework and the general features of the Hubbard model. We then describe the dynamical mean field theory (DMFT), which was first invented by Georges in 1992. It provides a feasible way to approach strongly correlated electron systems and reduces the complexity of the calculations via a mapping of lattice models onto quantum impurity models subject to a self-consistency condition. We employ the non-equilibrium extension of DMFT and map the Hubbard model to the single impurity Anderson model (SIAM). Since the fundamental component of the DMFT method is a solver of the single impurity Anderson model, we continue with a description of the formalism to study the real-time dynamics of the impurity model staring at its thermal equilibrium state. We utilize the non-equilibrium strong-coupling perturbation theory and derive semi-analytical approximation methods such as the non-crossing approximation (NCA) and the one-crossing approximation (OCA). We then use the Quantum Monte-Carlo method (QMC) as a numerically exact method and present proper measurements of local observables, current and Green's functions. We perform simulations of the current after a quantum quench from equilibrium by rapidly applying a bias voltage in a wide range of initial temperatures. The current exhibits short equilibrium times and saturates upon the decrease of temperature at all times, indicating Kondo behavior both in the transient regime and in the steady state. However, this bare QMC solver suffers from a dynamical sign problem for long time propagations. To overcome the limitations of this bare treatment, we introduce the ``Inchworm algorithm'', based on iteratively reusing the information obtained in previous steps to extend the propagation to longer times and stabilize the calculations. We show that this algorithm greatly reduces the required order for each simulation and re-scales the exponential challenge to quadratic in time. We introduce a method to compute Green's functions, spectral functions, and currents for inchworm Monte Carlo and show how systematic error assessments in real time can be obtained. We illustrate the capabilities of the algorithm with a study of the behavior of quantum impurities after an instantaneous voltage quench from a thermal equilibrium state. We conclude with the applications of the unbiased inchworm impurity solver to DMFT calculations. We employ the methods for a study of the one-band paramagnetic Hubbard model on the Bethe lattice in equilibrium, where the DMFT approximation becomes exact. We begin with a brief introduction of the Mott metal insulator phase diagram. We present the results of both real time Green's functions and spectral functions from our nonequilibrium calculations. We observe the metal-insulator crossover as the on-site interaction is increased and the formation of a quasi-particle peak as the temperature is lowered. We also illustrate the convergence of our algorithms in different aspects.
In this work, we study the non-equilibrium dynamics of low-dimensional strongly correlated quantum systems, which in our case are generated by sudden and time-dependent quantum quenches. Such non-equilibrium dynamics are a particularly difficult problem, because the time evolution of the initial many-body quantum state, which is governed by the post-quench Hamiltonian, is highly non-trivial. On top of that, applying an operator to this many-body quantum state in order to calculate its expectation values, typically creates an intricate set of excitations. Throughout the thesis, we furthermore contrast the results that we have obtained using exact numerical methods for two microscopic models, namely the Heisenberg and Fermi-Hubbard chains, with results derived from the Luttinger liquid theory, which, in equilibrium, describes the universal behavior of the two models.In the second part of the thesis, we reduce the dimensionality even further and employ complementary numerical and analytical tools to examine the unusual non-equilibrium behavior of a ring-shaped quantum impurity hosting interacting spin-less fermions.
This thesis discusses mainly two Fermionic lattice systems, first a Kondo lattice with additional Hubbard interaction and second a Hubbard Hamiltonian augmented with additional spin and charge interactions. We first introduce the Quantum Monte Carlo technique, which is then employed to study the two respective systems. We present an innovation that allows to calculate time displaced Greens functions more efficiently. Compared with previously used numerically stable algorithms the new method gains an order of magnitude in speed, but is just as precise, and very simple to implement. In the second chapter we consider the Kondo lattice model in two dimensions at half filling. In addition to the Fermionic hopping integral t and the superexchange coupling J the role of a Coulomb repulsion U in the conduction band is investigated. We find the model to display a magnetic order-disorder transition in the U-J plane with a critical value of Jc which is decreasing as a function of U. The single-particle spectral function A(k,ω) is computed across this transition. We conclude that (i) the local screening of impurity spins determines the low-energy behavior of the spectral function and (ii) one cannot deform continuously the spectral function of the half-filled Hubbard model at J=0 to that of the Kondo insulator at J>Jc. In the third chapter we investigate the phase diagram of a new model that exhibits a first order transition between s-wave superconducting and antiferromagnetic phases. The model, a generalized Hubbard model augmented with competing spin-spin and pair-pair interactions, was investigated using the projector quantum Monte Carlo method. Upon varying the Hubbard U from attractive to repulsive, we find a first order phase transition between superconducting and antiferromagnetic states.
This thesis contributes to the field of strongly correlated electron systems with studies in two distinct fields thereof: the specific nature of correlations between electrons in one dimension and quantum quenches in quantum impurity problems. In general, strongly correlated systems are characterized in that their physical behaviour needs to be described in terms of a many-body description, i.e. interactions correlate all particles in a complex way. The challenge is that the Hilbert space in a many-body theory is exponentially large in the number of particles. Thus, when no analytic solution is available - which is typically the case - it is necessary to find a way to somehow circumvent the problem of such huge Hilbert spaces. Therefore, the connection between the two studies comes from our numerical treatment: they are tackled by the density matrix renormalization group (DMRG) [1] and the numerical renormalization group (NRG) [2], respectively, both based on matrix product states. The first project presented in this thesis addresses the problem of numerically finding the dominant correlations in quantum lattice models in an unbiased way, i.e. without using prior knowledge of the model at hand. A useful concept for this task is the correlation density matrix (CDM) [3] which contains all correlations between two clusters of lattice sites. We show how to extract from the CDM, a survey of the relative strengths of the system’s correlations in different symmetry sectors as well as detailed information on the operators carrying long-range correlations and the spatial dependence of their correlation functions. We demonstrate this by a DMRG study of a one-dimensional spinless extended Hubbard model [4], while emphasizing that the proposed analysis of the CDM is not restricted to one dimension. The second project presented in this thesis is motivated by two phenomena under ongoing experimental and theoretical investigation in the context of quantum impurity models: optical absorption involving a Kondo exciton [5, 6, 7] and population switching in quantum dots [8, 9, 10, 11, 12, 13, 14, 15]. It turns out that both phenomena rely on the various manifestations of Anderson orthogonality (AO) [16], which describes the fact that the response of the Fermi sea to a quantum quench (i.e. an abrupt change of some property of the impurity or quantum dot) is a change of the scattering phase shifts of all the single-particle wave functions, therefore drastically changing the system. In this context, we demonstrate that NRG, a highly accurate method for quantum impurity models, allows for the calculation of all static and dynamic quantities related to AO and present an extensive NRG study for population switching in quantum dots.