The first part of the thesis deals with so called numerical renormalization group methods, and in particular the density-matrix renormalization group (DMRG). This method performs extremely well for large one-dimensional quantum systems like spin-chains and Hubbard models. We discuss general features of the quantum states obtained by using this method for large systems. One finds that the method works better, i.e. faster convergence and higher accuracy, when applied to systems having an energy gap between the ground state and the first excited state. An investigation of the behavior of the DMRG for a simple gapless system is done, mainly focusing on the properties of correlation functions. The second part of the thesis deals with topics related to superconductivity. It starts with a discussion of magnetic Josephson junctions and the physical processes governing the behavior of such a system. We also introduce and discuss models of high-temperature superconductors, in particular the t-J model and its relation to stripes. Starting from the t-J model on a two dimensional square lattice, we discuss an approximation where the spin-configuration is assumed static. We discuss the properties of the fictitious magnetic field experienced by the electrons due to the static spin-configuration. Configurations being close to ferromagnetic and antiferromagnetic turn out to have very different properties. Furthermore, we derive an effective model for this system and look for different phases of this model. In particular we investigate whether the system takes advantage of a spin-generated fictitious flux. Uniform phases are discussed in a Hartree-Fock approximation and we also consider stripes between antiferromagnetically ordered regions, these being modeled in a self-consistent Hartree approximation. Finally, and inspired by the fictitious fluxes, there is a chapter discussing the statistics of particles living on a circle. It is shown that there are two free parameters in the quantization of such a system and we also sort out the relation between fermions and hard-core bosons in one dimension.
The first part of the thesis deals with so called numerical renormalization group methods, and in particular the density-matrix renormalization group (DMRG). This method performs extremely well for large one-dimensional quantum systems like spin-chains and Hubbard models. We discuss general features of the quantum states obtained by using this method for large systems. One finds that the method works better, i.e. faster convergence and higher accuracy, when applied to systems having an energy gap between the ground state and the first excited state. An investigation of the behavior of the DMRG for a simple gapless system is done, mainly focusing on the properties of correlation functions. The second part of the thesis deals with topics related to superconductivity. It starts with a discussion of magnetic Josephson junctions and the physical processes governing the behavior of such a system. We also introduce and discuss models of high-temperature superconductors, in particular the t-J model and its relation to stripes. Starting from the t-J model on a two dimensional square lattice, we discuss an approximation where the spin-configuration is assumed static. We discuss the properties of the fictitious magnetic field experienced by the electrons due to the static spin-configuration. Configurations being close to ferromagnetic and antiferromagnetic turn out to have very different properties. Furthermore, we derive an effective model for this system and look for different phases of this model. In particular we investigate whether the system takes advantage of a spin-generated fictitious flux. Uniform phases are discussed in a Hartree-Fock approximation and we also consider stripes between antiferromagnetically ordered regions, these being modeled in a self-consistent Hartree approximation. Finally, and inspired by the fictitious fluxes, there is a chapter discussing the statistics of particles living on a circle. It is shown that there are two free parameters in the quantization of such a system and we also sort out the relation between fermions and hard-core bosons in one dimension.
The density matrix renormalization group (DMRG) is a numerical method for studying low dimensional strongly correlated models. The study of these models is one of the most active areas of condensed matter physics today and has been spurred not only by the discovery of high temperature superconductivity but also by experiments on new compounds. In this thesis we study fundamentals of the density matrix renormalization group method as well as applications of the method to Heisenberg spin chains. The introductory text is meant as a brief overview of the DMRG as well as Heisenberg spin systems and provides an introduction to the papers. In papers I and II we investigate the density matrix renormalization group with the aim to better understand the underlying structure of the method. We find that if the renormalization converges to a fixed point in the thermodynamic limit, the resulting basis states can be written as a matrix product form. We also show an explicit relation of the DMRG to variational calculations using the fact that the matrix product states can be rederived through a variational ansatz without any reference to the DMRG calculation. It is then shown how the matrix product states can be used to define a set of Bloch waves for describing elementary excitations of the Heisenberg spin-1 chain. The low lying energy spectrum is calculated. In papers III and IV we investigate the thermodynamics of impurities in a spin-1/2 chain. For this purpose we have shown that a recently developed transfer matrix DMRG method can be used to calculate impurity properties. Both impurity corrections to thermodynamic properties and local properties at finite temperature can be obtained. The method gives quicker and more accurate results than quantum Monte Carlo. The numerical results show good agreement with field theory calculations for a number of impurity configurations and the cross-over function for the magnetic susceptibility from high- to low-temperature behavior shows the expected data collapse. Our results also give quantitative predictions for experiments on doped spin-1/2 chains.
The present work applies a numerical method, namely the transfer-matrix density-matrix renormalization group (TMRG), to two seemingly different types of models. In a first part the TMRG is used to investigate the thermodynamics of one-dimensional fermionic models. A second part deals with a novel TMRG method for one-dimensional stochastic models, whose development is an integral part of the thesis. First, the traditional TMRG algorithm for quantum systems is outlined in its historical context. Two different variants are presented, following works of Xiang et al. and Sirker and Klümper, respectively. The basic idea of the method is to map the thermodynamics of a one-dimensional quantum model by Trotter-Suzuki decomposition onto a two-dimensional statistical one. The latter is then solved by a transfer-matrix approach combined with the iterative numerical procedure of White's density-matrix renormalization-group (DMRG) algorithm. Thereby precise computations of various thermodynamic properties, such as thermodynamic potentials, susceptibilities, thermal expectation values and correlation functions are possible. As the first part of the thesis deals with fermionic models, we next review some basics about the theory of strongly correlated fermions in one dimension. Thereupon we elucidate the so-called Hirsch model, which recently gained a lot of theoretic interest in respect to high-temperature superconductivity. It extends the well-studied Hubbard model by an off-diagonal bond-charge interaction term. The current state of research is briefly summarized and mainly refers to ground state properties. Showing numerical TMRG results we then investigate and discuss the almost unknown thermodynamics of the Hirsch model. Various phases are identified and characterized in terms of Tomonaga-Luttinger and Luther-Emery liquid properties, in accordance with previous studies of the ground state. As an important result, superconducting singlet-pair correlation lenths are observed to dominate the physics at finite temperatures in a certain spin-gaped phase. Subsequent to our thermodynamic studies, we turn to the second part of the thesis and outline some theoretic basics of stochastic models. Most notably is the important formal analogy of the master equation, that describes the dynamics of the model, to a Schrödinger equation in imaginary time. This analogy is used to construct a stochastic TMRG algorithm almost similar to the quantum case, that facilitates the computation of dynamic properties, e.g. the local density of particles. We intensively focus on interesting mathematical properties of the stochastic transfer-matrix. As an astonishing result it is found, that the temporal evolution of the non-equilibrium process is reflected by a certain causal structure of the stochastic TMRG. But even if this new approach seems to be promising at first glance, severe numerical problems limit significantly its practical use. In order to solve these instabilities we propose a completely new variant of the algorithm, which we call stochastic light-cone corner-transfermatrix DMRG (LCTMRG). As suggested by its name, the LCTMRG makes use of the causal structure mentioned above and combines it with the stochastic TMRG algorithm. Applications of the LCTMRG onto various reaction-diffusion models verify highly precise numerical data and a great improve compared to the old algorithm by several orders of magnitude. Additionally it is stressed, that the newly proposed analysis tool provides some considerable advantages to common simulation techniques.
Since the advent of high-Tc cuprate superconductors in 1986, strongly correlated electron systems have attracted much attention. Since the cuprates are essentially two-dimensional, low-dimensional systems have moved into the focus of condensed-matter theory. From a theoretical point of view, one-dimensional systems are of particular interest because there are exact numerical and analytical methods which permit detailed studies and deep insights into the many-body problem. In the first part of this thesis, using the numerically exact methods Exact Diagonalization and the Density-Matrix Renormalization Group (DMRG), we investigate the properties of the Tomonaga–Luttinger liquid which is the generic metallic state of matter in one dimension. In particular, we concentrate on the investigation of the so-called Tomonaga–Luttinger liquid parameter which determines the critical exponent α for the density of states near the Fermi energy. Experimental results for some quasi one-dimensional materials report α≳1, which would imply Kρ≲0.17, a value which cannot be reconciled with the bare Hubbard model where KρH≥0.5, i.e., αH≲1/8. We develop new accurate numerical methods to obtain Kρ and investigate how to obtain such small values for Kρ for slightly doped charge-density-wave insulators. In the second part of this thesis, using the Thermodynamic Bethe Ansatz (TBA) as exact analytical method, we investigate the one-dimensional Hubbard model in the spindisordered regime, which is characterized by the temperature being much larger than the magnetic energy scale but small compared to the Mott–Hubbard gap. Our study is motivated by the controversy about the Mott–Hubbard insulator in infinite dimensions whose ground state is also spin-disordered. In this system the determination of the precise value of the critical interaction strength Uc where the Mott–Hubbard gap closes is still unsolved. Therefore, we provide an example of a Hubbard-type model with a disordered spin background which can be solved exactly. The thermodynamics of our model can be understood in terms of gapped charged excitations with an effective dispersion which are decoupled form the spin degrees of freedom; the latter contribute only entropically. An interpretation of this regime in terms of a putative interacting-electron system at zero temperature leads to a metal-insulator transition at a finite interaction strength above which the gap opens linearly. Our exact results indicate that the strong-coupling expansion of the ground-state energy cannot be used to locate Uc. However, the strong-coupling expansion of the gap permits a reliable extrapolation of the critical interaction strength.
The application of real space renormalization group methods to quantum lattice models has become a topic of great interest following the development of the density matrix renormalization group by White.This method has been used to find the ground and low-lying excited state energies and wave functions of quantum spin models in which the form of the ground state is not clear, for instance because the interactions are frustrated.It has also been applied to fermion problems where the tendency for localization due to the strong Coulomb repulsion is opposed by the lowering of the kinetic energy which occurs as a result of electron transfer.The approach is particularly suitable for one-, or quasi-one-dimensional problems.The method involves truncating the Hilbert space in a systematic and optimised manner.Results for the ground state energy are thus variational bounds.The results for low-lying energies and correlation functions for one-dimensional systems have unprecedented accuracy and the method has become the method of choice for solving one-dimensional quantum spin problems.We review the method and results obtained for the spin-1 chain with biquadratic exchange as well as the spin-1/2 model with competing nearest and next nearest neighbour exchange will be described.More recently, the density matrix renormalization group has been applied to reformulate the coupling constant renormalization group approach which is appropriate for the study of critical properties.This approach has been applied to the anisotropic spin-1/2 Heisenberg chain.Finally, we discuss recent work which has borne promising applications in two dimensions -the Ising model and the two-dimensional Hubbard model.
This thesis is concerned with the numerical study of one-dimensional (1D) spin-1/2 quantum magnets and related method development. Its focus is on the calculation of dynamical spin correlation functions both at zero and finite temperature. This is motivated by the accessibility of dynamical quantities in experiments such as inelastic neutron scattering (INS) and electron spin resonance (ESR). The numerical methods used in this thesis are based on extensions of the density-matrix renormalization group (DMRG) and are formulated in the framework of matrix product states (MPS). While zero-temperature dynamical correlation functions are computed with existing MPS frequency-domain methods, an MPS frequency-domain approach for their calculation at finite temperature is developed in this thesis. The new method combines the Liouville-space formulation of the dynamics with a moment expansion of the dynamical correlation function. The majority of the results are obtained via MPS-based Chebyshev expansions. These numerical techniques are applied to two different model systems describing real materials. The first one is the material copper pyrimidine dinitrate (Cu-PM) which is modeled by a 1D spin-1/2 Heisenberg antiferromagnet with Dzyaloshinskii-Moriya interactions. The spin dynamics of this model is studied in an applied magnetic field and compared to ESR experiments. Zero-temperature calculations for momentum- and frequency-resolved dynamical quantities give direct access to the intensity of the elementary excitations and go beyond the low-energy description by the quantum sine-Gordon model. Thus, a deviation from the Lorentz invariant dispersion for the single-soliton resonance is found. The presence of the strongest boundary bound state previously predicted from a boundary sine-Gordon field theory is confirmed, while composite boundary-bulk excitations have too low intensities to be found in the numerical results. At finite temperature, there is a temperature-induced crossover of the soliton. Moreover, additional temperature effects such as interbreather transitions emerge, which is confirmed by accompanying ESR experiments on Cu-PM over a wide range of the applied field strength. The second system studied in this thesis is the compound BaCu2V2O8. It is shown that the magnetic properties of this quasi-1D material can be described by a strongly alternating antiferromagnetic-ferromagnetic spin-1/2 Heisenberg chain. As found for other dimerized systems, the strong correlations in BaCu2V2O8 persist even at elevated temperatures. Moreover, these correlations lead to an asymmetric lineshape broadening of the magnetic excitations at finite temperature. Upon raising the temperature, an increasingly asymmetric lineshape is observed in high-resolution INS experiments for BaCu2V2O8. In this thesis, the lineshape is calculated by the MPS finite-temperature method developed as a part of this work. Comparing these results to the INS data and the lineshape obtained by a diagrammatic approach, excellent agreement is found over a broad temperature range. This demonstrates that coherent quantum behavior persists at elevated temperatures in BaCu2V2O8 and that it can be predicted quantitatively.
In this thesis, I analyze properties of mesoscopic systems that exhibit strong quantum correlations. To this purpose, I adapt and use the density-matrix renormalization group (DMRG), a numerical method that has been developed specifically for analyzing such systems. The following systems are discussed: - Josephson effect between superconducting nanograins: I investigate the Josephson effect, i.e. the dependence of the energy of two weakly coupled superconductors on the difference between their superconducting phase, in the regime that the level spacing d is comparable to the bulk superconducting gap Delta. Because the BCS solution is inapplicable in this regime, I use the DMRG to calculate the ground state of the two coupled superconductors and extract the Josephson energy E_J. The standard BCS result for E_J is reproduced only in the continuum limit of vanishing d. As d is increased, however, E_J turns out to display a nonmonotonic behaviour. A tight-binding approximation for weak Josephson coupling explains the physical mechanism underlying this reentrance in a transparent way. - Well-defined quasiparticles in small metallic grains: I analyze zero-temperature spectral functions of mesoscopic systems such as quantum dots and metallic grains, in the limit of large conductance, where they can be described by a "universal Hamiltonian" model. I show that within this model, an important class of spectral functions is dominated by one single energy eigenstate only. For an interacting system this is a very peculiar property, which implies an infinite lifetime of the quasiparticles. Moreover, I show that the dominating eigenstate contains only a limited subclass of all excitations, which I characterize as the "No-Gaudino" excitations. Hence, these are sufficient to explain many of the properties of the systems under consideration. Besides its own physical significance, the dominance of the "No-Gaudino" states has also high practical value, because it permits the calculation of zero-temperature spectral functions with high accuracy using the DMRG. I illustrate the use of this method by calculating the tunneling density of states of metallic grains and the magnetic response of mesoscopic rings. - Real-time dynamics in spin-1/2 chains I study the nonequilibrium transport properties in spin-1/2 chains by solving the time evolution of a non-stationary initial state, and investigate the influence of different interaction strength and dimerization on the magnetization transport. To this purpose, I use the "adaptive time-dependent DMRG", a DMRG variant that was recently developed to solve the many-body Schroedinger equation with high accuracy. I find that the magnetization possesses a well-defined long-time limit, whose nature does not depend on the dimerization, but only on the strength J_z of the S^z-S^z-interaction: For |J_z| < 1 I find ballistic magnetization transport, and for J_z >1 almost no transport, with a sharp crossover at |J^z|=1. I explain this crossover as a subtle consequence of a quantum phase transition which occurs at the precise value J_z| = 1. - Many-body scattering states: I present a general method for calculating many-body scattering states that does not rely on the assumptions of perturbation theory or near-equilibrium. Due to the complexity of the problem, I limit the discussion to a description of the algorithm itself and a few proof-of-principle calculations only. The strategy is to calculate the many-body scattering state that results when a scatterer (e.g. a quantum dot) is connected to two leads, to which a voltage bias V is applied. This state is obtained by solving the many-body Lippmann-Schwinger equation using the DMRG.