The focus of this thesis is set on the calculation of spectral functions for low-dimensional quantum systems. At first the quantum many-body problem is introduced and the related spectral functions of interest are defined. In a next step the applied numerical algorithms are presented: Exact diagonalization & Lanczos algorithm, the numerical renormalization group (NRG) and the density matrix renormalization group (DMRG) in the formulation of matrix product states (MPS). The main focus is set on the calculation of spectral functions with these algorithms. In particular for the DMRG a new algorithm is presented which combines the Lanczos algorithm with matrix product states. The presented algorithms are applied to different problems. The first system denotes a copper crystal with magnetic (cobalt/iron) impurities. These materials are known Kondo-systems, i.e. they show an untypical increase in the resistivity with decreasing temperature. At low temperatures local moments will develop, which will be screened from the surrounding conduction band electrons. The ground state of the system is a long-range strongly correlated many-body state between conduction band electrons and local moments. In the singleparticle impurity spectral function a so-called Kondo resonance at the Fermi energy is formed below the Kondo temperature. In scanning tunneling microscope measurements the spectral function at the surface - the so-called local density of states - of the copper crystals with buried impurities in varying depth was measured. The goal of this study is to verify the existence of long-range Kondo signatures via a comparison of the spectral functions for impurities with different depth below the surface. Therefore in this work numerical simulations are used to calculate the local density of states at the surface. The single impurity Anderson model (SIAM) is applied which shows the Kondo resonance in the impurity spectral function. In order to calculate the local density of states at the surface of the copper crystal the equations of motion of the SIAM and the Dyson equation are used and then solved by a combination of numerical renormalization group and band structure calculations of the copper crystal (linear combination of atomic orbitals). The simulation for impurities in different depth below the surface and the experimental data are in very good agreement and hence support the measurement of a long-range Kondo signature. Furthermore the simulations allow to determine the Kondo temperature of a single impurity. The focus of the second part is set on the one-dimensional Heisenberg model. The spectral function of interest is here the dynamic spin structure factor. The newly developed MPS-Lanczos algorithm within the DMRG is used to calculate the dynamic spin structure factor. The results are compared to analytic results from the Bethe ansatz. In the end the new algorithm is discussed in respect to existing methods within the DMRG to calculate spectral functions.
The focus of this thesis is set on the calculation of spectral functions for low-dimensional quantum systems. At first the quantum many-body problem is introduced and the related spectral functions of interest are defined. In a next step the applied numerical algorithms are presented: Exact diagonalization & Lanczos algorithm, the numerical renormalization group (NRG) and the density matrix renormalization group (DMRG) in the formulation of matrix product states (MPS). The main focus is set on the calculation of spectral functions with these algorithms. In particular for the DMRG a new algorithm is presented which combines the Lanczos algorithm with matrix product states. The presented algorithms are applied to different problems. The first system denotes a copper crystal with magnetic (cobalt/iron) impurities. These materials are known Kondo-systems, i.e. they show an untypical increase in the resistivity with decreasing temperature. At low temperatures local moments will develop, which will be screened from the surrounding conduction band electrons. The ground state of the system is a long-range strongly correlated many-body state between conduction band electrons and local moments. In the singleparticle impurity spectral function a so-called Kondo resonance at the Fermi energy is formed below the Kondo temperature. In scanning tunneling microscope measurements the spectral function at the surface - the so-called local density of states - of the copper crystals with buried impurities in varying depth was measured. The goal of this study is to verify the existence of long-range Kondo signatures via a comparison of the spectral functions for impurities with different depth below the surface. Therefore in this work numerical simulations are used to calculate the local density of states at the surface. The single impurity Anderson model (SIAM) is applied which shows the Kondo resonance in the impurity spectral function. In order to calculate the local density of states at the surface of the copper crystal the equations of motion of the SIAM and the Dyson equation are used and then solved by a combination of numerical renormalization group and band structure calculations of the copper crystal (linear combination of atomic orbitals). The simulation for impurities in different depth below the surface and the experimental data are in very good agreement and hence support the measurement of a long-range Kondo signature. Furthermore the simulations allow to determine the Kondo temperature of a single impurity. The focus of the second part is set on the one-dimensional Heisenberg model. The spectral function of interest is here the dynamic spin structure factor. The newly developed MPS-Lanczos algorithm within the DMRG is used to calculate the dynamic spin structure factor. The results are compared to analytic results from the Bethe ansatz. In the end the new algorithm is discussed in respect to existing methods within the DMRG to calculate spectral functions.
This thesis is concerned with two main topics: first, the advancement of the density matrix renormalization group (DMRG) and, second, its applications. In the first project of this thesis we exploit the common mathematical structure of the numerical renormalization group and the DMRG, namely, matrix product states (MPS), to implement an efficient numerical treatment of a two-lead, multi-level Anderson impurity model. By adopting a star-like geometry, where each species (spin and lead) of conduction electrons is described by its own so-called Wilson chain, instead of a single Wilson chain we achieve a very significant reduction in the numerical resources required to obtain reliable results. Moreover, we show that it is possible to find an "optimal" chain basis, in which chain degrees of freedom of different Wilson chains become effectively decoupled from each other further out on the Wilson chains. This basis turns out to also diagonalize the model's chain-to-chain scattering matrix. In the second project we show that Chebychev expansions offer numerically efficient representations for calculating spectral functions of one-dimensional lattice models using MPS methods. The main features of this Chebychev matrix product state (CheMPS) approach are: (i) it achieves uniform resolution over the spectral function's entire spectral width; (ii) it offers a well-controlled broadening scheme; (iii) it is based on using MPS tools to recursively calculate a succession of Chebychev vectors, (iv) whose entanglement entropies were found to remain bounded with increasing recursion order for all cases analyzed here. We present CheMPS results for the structure factor of spin-1/2 antiferromagnetic Heisenberg chains and perform a detailed finite-size analysis. Making comparisons to benchmark methods, we find that CheMPS yields results comparable in quality to those of correction vector DMRG, at dramatically reduced numerical cost and agrees well with Bethe Ansatz results for an infinite system, within the limitations expected for numerics on finite systems. Following these technologically focused projects we study the so-called Kondo cloud by means of the DMRG in the third project. The Kondo cloud describes the effect of spatially extended spin-spin correlations of a magnetic moment and the conduction electrons which screen the magnetic moment through the Kondo effect at low temperatures. We focus on the question whether the Kondo screening length, typically assumed to be proportional to the inverse Kondo temperature, can be extracted from the spin-spin correlations. We investigate how perturbations which destroy the Kondo effect, like an applied gate potential or a magnetic field, affect the formation of the screening cloud. In a forth project we address the impact of Quantum (anti-)Zeno physics resulting from repeated single-site resolved observations on the many-body dynamics. We use time-dependent DMRG to obtain the time evolution of the full many-body wave function that is then periodically projected in order to simulate realizations of stroboscopic measurements. For the example of a 1-D lattice of spin-polarized fermions with nearest-neighbor interactions, we find regimes for which many-particle configurations are stabilized and destabilized depending on the interaction strength and the time between observations.
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.
This PhD thesis conducts a focused study of strongly correlated materials with localized electron orbitals. We have studied two real materials (LuNiO3 and VO2) and one model system, i.e., the Anderson impurity model. The thesis is divided into two parts. In the first part, we use the DFT+U method, to calculate the equilibrium phase transitions of LuNiO3 as an example of rare-earth nickelates under a substrate-induced strain, and the nonequilibrium phase transitions of VO2 as an example of narrow-gap Mott insulators under laser-pulse-induced photoexcitations. The effect of adding U is manifested in both materials as the change of band structure in response to the change of orbital occupancies of electrons, i.e., the soft band effect. This effect brings about competitions of electrons between different orbitals and gives rise to multiple metastable states. In the second part, we go beyond band theory and study how we can use the density matrix renormalization group (DMRG) method based on matrix product states (MPS) to perform real-time evolutions of the Anderson impurity model, towards the goal of building a real-time impurity solver for the nonequilibrium dynamical mean-field theory (DMFT). We study both the quenched and periodically driven single-impurity Anderson models (SIAM) and have obtained some complexity results based on a non-standard implementation of DMRG (the 4-MPS method) we developed in the thesis. We find in the star geometry of the SIAM that the ordering of the bath orbitals in the MPS affects dramatically the increase of entanglement entropy and thus the computational complexity of the simulation.
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.
In this thesis we deal with the description of quantum impurity systems. In order to achieve such an aim, we exploit in the first part of this work the Reduced Density Matrix (RDM) formalism, in the second one the Density Matrix-Numerical Renormalization Group (DM-NRG) method. The first half of the thesis deals with the derivation and the application of out-of-equilibrium and non-perturbative approximations for the dynamics of the Single Impurity Anderson Model (SIAM) in the perturbative, intermediate coupling and Kondo cross-over regimes. In this part of the thesis, the main aim is to develop new technical tools useful to extend the RDM formalism from the well established perturbative regime to the intermediate and, in the future, to the strong coupling regimes. In this part, we analyse the advantages and drawbacks of the so-called Dressed Second Order (DSO), Dressed DSO (DDSO) and the Resonant Tunnelling Approximation (RTA). In the DSO we include processes capable to describe the broadening of the Coulomb blockade peaks but the DSO itself, as the RTA, is not capable to describe the Kondo resonance width properly. In the DDSO we propose a prescription to solve this issue and to describe properly the exponential dependence of the Kondo resonance width. However, in the DDSO the vertex corrections are not included and this yields a spurious conductance peak in the empty orbital regime (Coulomb valley with zero electrons). For this reason we turn our attention to the inclusion of the vertex corrections within the RTA framework. In the second part, we describe transport and thermodynamic properties of carbon-nanotubes (CNTs) based quantum dots using the DM-NRG method. We present results on the spectral function and the linear conductance in cooperation with Catalin Pascu Moca and Gergely Zarand from the Universities of Oradea and Budapest, respectively. In order to model the CNTs we consider an extended Anderson Hamiltonian. Exploiting such an Hamiltonian we study the crossover from the SU(4) to the SU(2) Kondo effect. We demonstrate numerically and analytically that the Kondo temperature scales inversely with respect to the SU(4)-symmetry breaking parameter Δ, tending to the Kondo temperature of the SU(2) Kondo effect in the large Δ limit. Furthermore we study the CNT quantum dot in the presence of a parallel and perpendicular (with respect to the CNT axis) magnetic field. We find necessary conditions to observe the so-called ``Kondo revivals'' for specific values of the magnetic field. In the final part of this thesis, we model a real world device realised by Jean-Pierre Cleuziou, Ngoc-Viet Nguyen and Wolfgang Wernsdorfer in Grenoble by means of the previously studied Hamiltonian. For this system we search for the best set of parameters to reproduce the experimentally measured linear conductance and we study the underlying Kondo state evaluating the CNT added entropy and specific heat.
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.