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 BaCu
2V
2O
8. 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 BaCu
2V
2O
8 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 BaCu
2V
2O
8. 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 BaCu
2V
2O
8 and that it can be predicted quantitatively.
Recent developments in density matrix renormalization group/matrix product state techniques allow today for a quantitative computation of dynamical correlations at finite temperature in low-dimensional quantum spin systems. By combining numerical results and field theoretical asymptotic methods, e.g., bosonization, it is now possible to give a full description of the dynamical quantity one is interested in for the range of temperatures experimentally accessible. This enhances of course the possibility of one-to-one comparisons with experiments without having to resort to uncontrolled approximations. Here, the authors focus on the temperature dependence of the NMR spin-lattice relaxation rate
1/T1 in spin-
21 chain systems. This quantity is directly related to local, dynamical spin-spin correlation functions. The results agree in the low-temperature regime with bosonization predictions, and show interesting deviations from this behavior at intermediate temperatures.
Low-dimensional quantum magnets, particularly those with strong spin frustration, are characterized by their notable spin fluctuations. Nuclear magnetic resonance (NMR) serves as a sensitive probe of low-energy fluctuations that offers valuable insight into rich magnetic phases and emergent phenomena in quantum magnets. Although experimentally accessible, the numerical simulation of NMR relaxation rates, specifically the spin-lattice relaxation rate
1/T1, remains a significant challenge. Analytical continuation based on Monte Carlo calculations are hampered by the notorious negative sign for frustrated systems, and the real-time simulations incur significant costs to capture low-energy fluctuations. Here we propose computing the relaxation rate using thermal tensor networks (TTNs), which provides a streamlined approach by calculating its imaginary-time proxy. We showcase the accuracy and versatility of our methodology by applying it to one-dimensional spin chains and two-dimensional lattices, where we find that the critical exponents
η and
zν can be extracted from the low-temperature scalings of the simulated
1/T1 near quantum critical points. Our results also provide insights into the low-dimensional and frustrated magnetic materials, elucidating universal scaling behaviors in the Ising chain compound CoNb
2O
6 and revealing the renormalized classical behaviors in the triangular-lattice antiferromagnet Ba
8CoNb
6O
24. We apply the approach to effective model of the family of frustrated magnets AYbCh
2 (A = Na, K, Cs, and Ch = O, S, Se), and find dramatic changes from spin ordered to the proposed quantum spin liquid phase. Overall, with high reliability and accuracy, the TTN methodology offers a systematic strategy for studying the intricate dynamics observed across a broad spectrum of quantum magnets and related fields.
In this thesis the quantum Monte Carlo loop algorithm is applied to study the properties of correlation functions in low-dimensional quantum antiferromagnets. Two different types of lattice models are investigated. The first system is the quantum critical XXZ chain. The second class of models emerges when coupling the square lattice Heisenberg model to phonons. In case of the quantum critical XXZ chain, the loop algorithm is used to compute the two-point spin and dimer correlation functions at low temperatures. Starting from the well-known asymptotic expressions from conformal field theory for the decay of the correlations, the crossover from the finite-temperature to the ground state behavior is investigated. In addtion, the Monte Carlo data are used to extract numerical estimates for the correlation amplitudes. The deviations from asymptotic scaling at low finite temperatures and intermediate distances are examined. The results are also used to study the algebraic and logarithmic corrections in the ground state. The method is further applied to compute the low-temperature spin correlations of the square lattice Heisenberg model coupled to dispersionless Einstein phonons. Also, statically dimerized Heisenberg models in two dimensions are investigated. Here the quantum Monte Carlo technique is used to determine the specific pattern of dimerized bonds which has the largest gain in the magnetic energy. A direct comparison of ground state energies is only possible for a small number of dimerized systems. For this reason an alternative approach is developed, which allows to study a significantly larger class of models. Starting from a Landau expansion of the free energy, this amounts to a computation of specific structure factors of the dimer correlations of the uniform Heisenberg model. As a consequence, a Landau theory for the two-dimensional counterpart of the spin-Peierls transition is established. This adiabatic approach also applies to the Heisenberg model coupled to dispersive phonons. In this case the data for the dimer correlations are used to study the impact of the spin-phonon coupling on the phonon dispersion relations. In particular, the softening of phonon modes is investigated, which is relevant for experimental studies on substances with a quasi two-dimensional magnetic structure.
This thesis contains two results for the low temperature behavior of quantum spin systems. First, we present a lower bound for the spin-1 XXZ chain in finite volumes in terms of the gap of the two-site Hamiltonian. The estimate is derived by a method developed by Nachtergaele in (cond-mat/9410110) called the Martingale Method. Our bound relies on an assumption which we have, as yet, been unable to verify analytically in all cases. We present numerical evidence that strongly indicates our assumption is valid. The second result is a proof that the spin-1/2, d-dimensional XY model in the presence of an external magnetic field does not undergo a phase transition at low temperature, provided that the strength of the field is great enough. Using a contour expansion inspired by Kennedy, we show that the weights of contours satisfy a condition of Kotecky and Preiss which allows us to express the free energy of the system as a cluster expansion. As part of the setup we give a simple proof that the all-spin-up state is the unique ground state when the external magnetic field has strength at least 2d.
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.