The Lattice-Boltzmann-model is analyzed with regard to application to numerical solution of flow acoustic problems. In the first part of this study the description of sound wave propagation by common variants of the Lattice-Boltzmann-model is examined by calculation of phase velocity and effective viscosity for sound waves. Schemes with nine velocities in two dimensions and nineteen velocities in three dimensions are considered. For each of these a single relaxation time model (LBGK-model) and a multiple relaxation time model (MRT) is investigated. All schemes exhibit an almost isotropic error in phase speed of sound waves. With a spatial resolution of 10 or 30 grid spacings per wavelength the deviation of phase speed is less than 1 % or 0.1 %, respectively. The dissipation of sound waves is not simulated correctly by LBGK-models since there the bulk viscosity is fixed to the shear viscosity. Apart from that there is only very little numerical dissipation. The dissipation error therefor is negligible in the audible frequency range in air as long as the simulation volumes do not become very large, i.e. much more than some hundred wavelengths. The MRT-models allow to adjust the bulk viscosity by a suitable choice of relaxation parameters. However, if the bulk viscosity is set to a realistic value, stability of the scheme requires free relaxation parameter values which are close to the relaxation parameters that determine the viscosities. Then the gain in stability of MRT-models compared to LBGK-models is lost to some extent. All schemes considered here are able to reproduce the effect of sound wave convection in homogeneous background flows. Although additional numerical errors arise in transport coefficients, the overall errors are of the same order of magnitude as in the case with zero background flow and are not critical in practical applications. In the second part of the work numerical experiments are described which demonstrate the coupling of the flow- and sound field. Three test cases are considered: Sound generation by a single vortex interaction with the leading edge of a semi-infinite flat plate, sound generation by a grazing flow over a partially covered cavity and instationary flow around a half-cylinder with an attached wedge tail. The first test case is simulated in two dimensions with a self-written program. The sound calculated directly is compared to prediction based on an acoustic analogy. The observed amplitudes of the radiated sound agree quantitatively well for all flow and eddy velocities considered here. This implies, that the coupling of the sound and flow field is correct. In the case of the cavity the flow is computed in two dimensions with a self-written program as well as in three dimensions with the commercially available program PowerFLOW. The simulated pressure fluctuations in the cavity are compared to results of a wind tunnel experiment. Good agreement between simulation and wind tunnel experiment is found. The instationary flow around a half cylinder with an attached wedge tail is simulated in three dimensions using PowerFLOW. The radiated sound cannot be captured with PowerFLOW because of insufficient quantization of fluid density. However, pressure fluctuations on the surface of the body exhibit good agreement with the result of a wind tunnel test. Summarizing the results of this work it can concluded, that the Lattice-Boltzmann-model is well suited to numerical solutions of flow acoustic problems.

Die Elektronenspinresonanz (ESR) untersucht die im quasistatischen Magnetfeld resonante Absorption eines an die Probe angelegten Mikrowellenmagnetfeldes. Es wurde das System Yb1-w A1-w (Rh1-x Cox)2 (Si1-y Gey) 2 mit A=La, bzw. Lu, sowie das System YbIr2Si2 mittels ESR untersucht. Unter Kondo-Wechselwirkung vieler Leitungselektronen mit einem lokalen 4f-Moment des Kondo-Ions bildet sich ein nicht-magnetisches Grundzustands-Singlett, was zur Abschirmung des magnetischen Moments führt. YbRh2Si2 ist das erste Schwere-Fermionen-System mit Kondo-Ionen, das ohne Dotierung zusätzlicher ESR-Sonden ein ESR-Signal unterhalb der Kondo-Temperatur aufweist. Es zeigt sich, dass das ESR-Signal nicht mittels gängiger ESR-Theorien konsistent beschrieben werden kann. Die Messungen, die im Rahmen dieser Arbeit angestellt wurden, flossen in die Entwicklung von weiterführenden Theorien (z.B. [1], [2]) ein. Die Temperaturabhängigkeit des ESR-g-Faktors konnte damit erfolgreich beschrieben werden, womit erstmals der Nachweis einer Kondo-Wechselwirkung in Kondo-Gitter-Systemen mittels ESR gelang. Ferner konnte die Bedeutung von ferromagnetischen Fluktuationen für eine kleine, beobachtbare Linienbreite beschrieben werden. Der ESR-Methode ist somit die Kondo-Spindynamik direkt zugänglich. Dieser Zugang ist neu und einzigartig, denn andere Methoden (NMR, inelastische Neutronenstreuung) charakterisieren die Kondo-Spindynamik auf indirekte Weise. [1] P. Wölfle und E. Abrahams. Phenomenology of esr in heavy-fermion systems: Fermi-liquid und nicht-fermi-liquid regimes Phys. Rev. B, 80(23): 235112, 2009. [2] B. I. Kochelaev, S. I. Belov, A. M. Skvortsova, A. S. Kutusov, J. Sichelschmidt, J. Wykhoff, C. Geibel und F. Steglich. Why could electron spin resonance be observed in a heavy fermion kondo lattice? Eur. Phys. J. B, 72(4): 485, 2009.

Most of the computer simulations of molecules in Metal-Organic Frameworks (MOFs) to be found in the literature are done with rigid framework. But, Molecular Dynamics (MD) simulations of the self-diffusivity, Ds, of ethane within the one-dimensional 4.5 Å channels of the MOF type Zn(tbip)(H2 tbip = 5-tert-butyl isophthalic acid) presented in this work have shown not only quantitative, but also qualitative, differences in the Ds values for fixed and flexible lattices. Particularly, the dependence of Ds upon the concentration of molecules, c, is strongly influenced by the lattice flexibility. The reasons for this influence are investigated with the aid of probability density plots, free energy landscapes and barriers, along with a determination of the structural changes accompanying increasing c. It is found that for flexible lattices, the tighter, more constrained parts of the channels become wider at higher c; this allows more molecules to diffuse in the central region of the channels. The investigations for Zn(tbip) have been extended to three equimolar mixtures of ethane/ethane, CO2/ethane and CO2/methanol. The simulations take into account the lattice flexibility. The diffusional characteristics are discussed in relation to molecule properties and lattice geometry. The results show that Zn(tbip) may be a useful material for separating methane/ethane and CO2/ethane mixtures at low concentrations, and CO2/methanol mixtures at high concentrations. The temperature and concentration dependence of the self-diffusivity of propane diffusion in Zn(tbip) have been investigated as well by performing normal MD and hyper-MD with bias potential simulations. The obtained temperature dependence of the self-diffusivities is analyzed using an Arrhenius relationship, yielding the activation energy to be 9.53 kJ/mol and the pre-exponential factor to be 4.48×10-9 m2s-1. Using this hyper-MD method, interesting mechanisms of the propane molecules able to pass each other and exchange their sites in the channels can be observed. Because of mutual hindrance of propane molecules, the propane self-diffusivities decrease with increasing concentration.

We study the approximation of functions defined on different domains by trigonometric and transformed trigonometric functions. We investigate which of the many results known from the approximation theory on the d-dimensional torus can be transfered to other domains. We define invertible parameterized transformations and prove conditions under which functions from a weighted Sobolev space can be transformed into functions defined on the torus, that still have a certain degree of Sobolev smoothness and for which we know worst-case upper error bounds. By reverting the initial change of variables we transfer the fast algorithms based on rank-1 lattices used to approximate functions on the torus efficiently over to other domains and obtain adapted FFT algorithms.:1 Introduction 2 Preliminaries and notations 3 Fourier approximation on the torus 4 Torus-to-R d transformation mappings 5 Torus-to-cube transformation mappings 6 Conclusion Alphabetical Index / Wir betrachten die Approximation von Funktionen, die auf verschiedenen Gebieten definiert sind, mittels trigonometrischer und transformierter trigonometrischer Funktionen. Wir untersuchen, welche bisherigen Ergebnisse für die Approximation von Funktionen, die auf einem d-dimensionalen Torus definiert wurden, auf andere Definitionsgebiete übertragen werden können. Dazu definieren wir parametrisierte Transformationsabbildungen und beweisen Bedingungen, bei denen Funktionen aus einem gewichteten Sobolevraum in Funktionen, die auf dem Torus definiert sind, transformiert werden können, die dabei einen gewissen Grad an Sobolevglattheit behalten und für die obere Schranken der Approximationsfehler bewiesen wurden. Durch Umkehrung der ursprünglichen Koordinatentransformation übertragen wir die schnellen Algorithmen, die Rang-1 Gitter Methoden verwenden um Funktionen auf dem Torus effizient zu approximieren, auf andere Definitionsgebiete und erhalten adaptierte FFT Algorithmen.:1 Introduction 2 Preliminaries and notations 3 Fourier approximation on the torus 4 Torus-to-R d transformation mappings 5 Torus-to-cube transformation mappings 6 Conclusion Alphabetical Index

In this work I present a 23Na/51V-NMR study of sodium vanadate as pure compound, and the influence of very small amounts of Sodium substitution by Calcium and Lithium is reported and discussed. The measurements of spin-lattice relaxation for 23Na and 51V are also presented. The sodium vanadate is found to have a double phase transition. The two transitions are close together and take place around 34 K. Above the transition temperature there is one V site in the mixed oxidation state 4.5+ and there is one Na site. A consistency for a number of un-doped and very slightly doped samples of three vanadium valences is argued, confirming a charge ordering transition at transition temperature, in good qualitative agreement with Bernert’s model and as well in quantitative and qualitative agreement with Sawa’s monoclinic structure. Below the transition temperature sodium is found to have ten sites. The number of the Na site is continuously developed with decreasing the temperature below transition temperature. This continues development of the Na sites demonstrates that the second transition is continues. The detailed spin-lattice relaxation rate for 23Na in both, the pure and the doped samples, in transition region, provided evidence for a non-symmetric and complex transition peak structure which we relate to the onset of more than one transition occurring at slightly different temperatures. This scales with the transition temperature reduction provided by lithium and calcium doping. The two transitions (i.e. dimerization and charge ordering) are intimately related. We investigated the spin-gap by means of Vanadium and Sodium spin-lattice relaxation temperature dependence well below transition temperature. The analysis of the single crystal data reveals a significant anisotropy in the nature of the gap, which is sensitive to Calcium and Lithium doping, indicating that is constrained to the ladder plane.

In this thesis singularly perturbed convection-diffusion equations in the unit square are considered. Due to the presence of a small perturbation parameter the solutions of those problems exhibit an exponential layer near the outflow boundary and two parabolic layers near the characteristic boundaries. Discretisation of such problems on standard meshes and with standard methods leads to numerical solutions with unphysical oscillations, unless the mesh size is of order of the perturbation parameter which is impracticable. Instead we aim at uniformly convergent methods using layer-adapted meshes combined with standard methods. The meshes considered here are S-type meshes--generalisations of the standard Shishkin mesh. The domain is dissected in a non-layer part and layer parts. Inside the layer parts, the mesh might be anisotropic and non-uniform, depending on a mesh-generating function. We show, that the unstabilised Galerkin finite element method with bilinear elements on an S-type mesh is uniformly convergent in the energy norm of order (almost) one. Moreover, the numerical solution shows a supercloseness property, i.e. the numerical solution is closer to the nodal bilinear interpolant than to the exact solution in the given norm. Unfortunately, the Galerkin method lacks stability resulting in linear systems that are hard to solve. To overcome this drawback, stabilisation methods are used. We analyse different stabilisation techniques with respect to the supercloseness property. For the residual-based methods Streamline Diffusion FEM and Galerkin Least Squares FEM, the choice of parameters is addressed additionally. The modern stabilisation technique Continuous Interior Penalty FEM--penalisation of jumps of derivatives--is considered too. All those methods are proved to possess convergence and supercloseness properties similar to the standard Galerkin FEM. With a suitable postprocessing operator, the supercloseness property can be used to enhance the accuracy of the numerical solution and superconvergence of order (almost) two can be proved. We compare different postprocessing methods and prove superconvergence of above numerical methods on S-type meshes. To recover the exact solution, we apply continuous biquadratic interpolation on a macro mesh, a discontinuous biquadratic projection on a macro mesh and two methods to recover the gradient of the exact solution. Special attentions is payed to the effects of non-uniformity due to the S-type meshes. Numerical simulations illustrate the theoretical results.

In this work the interaction between a spatial localized and time periodic state (discrete breather) and small amplitude plane waves is studied.

In dieser Arbeit befassen wir uns mit einer Reihe von entscheidenden Schritten, um die unpolarisierten Helizitäts- und Trasversitäts-Parton-Verteilungsfunktionen der Nukleonen im Rahmen der Gitter-QCD zu bewerten. Diskretisierungsartefakte werden unter Verwendung eines N_f=2+1+1 Eichensembles von Fermionen mit verdrillter Wilson-Masse untersucht, die bei einer Pionenmasse von ungefähr M=37 MeV simuliert werden. Die unpolarisierten und Helizitäts Partonverteilungsfunktionen weisen eine nicht vernachlässigbare Abhängigkeit vom Gitterabstand auf, und die Kontinuumsextrapolation ergibt eine bessere Übereinstimmung mit Phänomenologie. Die direkte Berechnung der Fourier-Transformation mit diskreten Gitterdaten kann Artefakte verursachen. Daher arbeiten wir mit einer neuen datengesteuerten Methode, die auf Gauß-Prozess-Regression basiert, die sogenannte Bayes-Gauß-Fourier-Transformation, um die Einschränkungen der diskreten Fourier-Transformation zu überwinden. Wir sind der Meinung, dass dieser datengesteuerte Ansatz die durch die Diskretisierung der Fourier-Transformation eingeführten Artefakte drastisch reduzieren kann, jedoch ist der endgültige Effekt auf die Lichtkegel-PDFs gering. Darüber hinaus präsentieren wir die Ergebnisse der ersten ab initio Berechnung der individuellen up, down und strange unpolarisierten, Helizitäts- und Transversitäts-Partonverteilungsfunktionen für das Proton. Die Analyse wird an einem durch N_f=2+1+1 verdrillten Kleeblatt-verbesserten Fermionen-Ensemble durchgeführt, das bei einer Pionenmasse von 260 MeV simuliert wird. Wir verwenden den hierarchischen Sondierungsalgorithmus, um die unzusammenhängenden Quarkschleifen auszuwerten. Dadurch erhalten wir Ergebnisse ungleich Null für den unbegundenen isoskalaren Beitrag und die strange Quark-Matrixelemente. / In this work, we address a number of crucial steps in order to evaluate the nucleon unpolarized helicity and trasversity parton distribution functions within the framework of lattice QCD. Discretization artifacts are investigated using an N_f=2+1+1 gauge ensemble of Wilson twisted mass fermions simulated at a pion mass of approximately M=370 MeV. The unpolarized and helicity parton distribution functions show a non-negligible dependence on the lattice spacing, with the continuum extrapolation producing a better agreement with phenomenology. The direct computation of the Fourier transform using discrete lattice data may introduce artifacts and we, therefore, use a new data-driven method based on Gaussian process regression, the so-called Bayes-Gauss Fourier transform to overcome the limitations of the discrete Fourier transform. We find that this data-driven approach can drastically reduce the artifacts introduced by the discretization of the Fourier transform, however, the final effect on the light-cone PDFs is small. Furthermore, we present results of the first ab initio calculation of the individual up, down, and strange unpolarized, helicity, and transversity parton distribution functions for the proton. The analysis is performed on an N_f=2+1+1 twisted mass clover-improved fermion ensemble simulated at a pion mass of 260 MeV. We employ the hierarchical probing algorithm to evaluate the disconnected quark loops, allowing us to obtain non-zero results for the disconnected isoscalar contribution and the strange quark matrix elements.

Einer der finalen Schritte in Simulationen von Gitter Quantenchromodynamik (QCD) oder Gittereichtheorie ist die Kontinuumsextrapolation, um die eigentliche Kontinuumsphysik zu extrahieren. Diese Extrapolation beruht stark auf Annahmen über die asymptotische Abhängigkeit vom Gitterabstand, was zu systematischen Unsicherheiten des Kontinuumslimes führt. In klassischen Feldtheorien ist die asymptotische Form schlicht eine Potenzreihe im Gitterabstand, wobei die führende Potenz von der gewählten Diskretisierung auf dem Gitter abhängt. Die Quantenkorrekturen in Gitter QCD und Gittereichtheorie brechen dieses Verhalten. Für asymptotisch freie Theorien wie Gitter QCD werden die ganzzahligen Potenzen im Gitterabstand mit einer Potenz der laufenden Kopplung multipliziert. Die führenden Potenzen in der Kopplung lassen sich wiederum aus den anomalen Dimensionen von höher-dimensionalen Operatoren bestimmen, die eine Basis für eine Symanzik Effektiven Feldtheorie bilden. Im Rahmen dieser Arbeit werden die führenden Potenzen in der Kopplung für die Wilson oder Ginsparg-Wilson (GW) Wirkung bestimmt, die für spektrale Größen wie Hadronmassen beitragen. Die untere Schranke des Spektrums dieser Potenzen liegt nahe null für Gitter QCD mit Wilson oder GW Quarks, weshalb keine Probleme durch eine verschlechterte Konvergenz zum Kontinuumslimes zu erwarten sind. Allerdings ist das Spektrum der führenden Potenzen sehr dicht. Dadurch lässt sich der Operator der minimalen Basis mit dominierendem Beitrag zu den Gitterartefakten schlecht bestimmen und ein kompliziertes Zusammenspiel der verschiedenen Beiträge zu den Gitterartefakten ist möglich. Nun, da die führenden Korrekturen der Gitterwirkungen mit Wilson und GW Quarks zur klassischen Potenz im Gitterabstand bekannt sind, sollten diese für die Kontinuumsextrapolation genutzt werden, sowohl für den Ansatz der Extrapolationsfunktion als auch als Orientierungshilfe, um die inhärente systematische Unsicherheit des Kontinuumslimes abzuschätzen. / One of the final steps in simulations of lattice Quantum Chromodynamics (QCD) or lattice pure gauge theory is the continuum extrapolation to extract the actual continuum physics. This extrapolation relies heavily on assumptions regarding the asymptotic dependence on the lattice spacing, which introduces an inherent systematic uncertainty to the continuum limit. In classical field theories the asymptotic form is a power series in the lattice spacing, where the leading power depends on the chosen lattice discretisation. The quantum nature of lattice QCD and lattice pure gauge theory spoils this behaviour. For asymptotically free theories like lattice QCD the integer powers in the lattice spacing are multiplied by an additional power in the running coupling. The leading powers in the coupling can be determined from the anomalous dimensions of higher dimensional operators, which form a minimal basis of a Symanzik Effective theory. The scope of this thesis is to compute the leading powers in the coupling for the Wilson or Ginsparg-Wilson (GW) action relevant for spectral quantities like hadron masses. The lower bound of these powers is close to zero for lattice QCD with Wilson or GW quarks such that no problems from a reduced convergence towards the continuum limit are to be expected. However the spectrum of leading powers is very dense. The operator of the minimal basis with dominant contributions to the lattice artifacts is thus hard to determine and complicated interplay of the contributions from the various operators is possible. Now the leading corrections from lattice actions with Wilson or GW quarks to the classical power in the lattice spacing are known and should be used when performing the continuum extrapolation both through explicit use in the fit ansatz and as an orientation to estimate the systematic uncertainty inherent to the continuum limit.

Gitter QCD strebt nach höherer Präzision. Hier untersuchen wir zwei kritische Punkte, die zur Genauigkeit von Gitter-Ergebnissen beitragen. Im ersten Teil kalibrieren wir Gitterabstände von QCD Simulationen mit 2 + 1 Arten (flavor) dynamischer Quarks. Dabei nutzen wir neue Messungen und eine mehrere Modelle für den chiralen- und Kontinuumslimes, um die Ergebnisse der 2017 durchgeführten Studie [1] zu verbessern. Der zweite Teil befasst sich mit Simulationsalgorithmen. Wir testen einen Algorithmus, der eine schnellere Lösung der Dirac-Gleichung verspricht. Wir analysieren die Anwendung des FETI-Algorithmus (Finite Element Tear and Interconnect) im Zusammenhang mit Gitter-QCD-Simulationen und vergleichen ihn mit anderen modernen Lösungsverfahren aus der Klasse der Domänendekompositionslösern. Wir untersuchen verschiedene Präkonditionierer und ihre Auswirkungen auf die Konvergenz der Lösung. / Lattice QCD simulations strive for higher precision. Here, we study two critical points in the generation of high precision lattice results. In the first part, we calibrate the lattice spacings of QCD simulation with 2 + 1 flavors of dynamical fermions. We incorporate new measurements and use additional models for the chiral and continuum extrapolations to refine the result obtained in 2017 [1]. The second part focuses on simulation algorithms. We test an algorithm which promises faster solution of the Dirac equation. We analyze the application of the Finite Element Tear and Interconnect (FETI) algorithm in the context of lattice QCD simulations and compare it to other state-of-the-art domain decomposition solvers. We examine various preconditioners and their effects on the convergence of the solution.