A High Order Finite Volume Scheme for the 2D Shallow Water Equations Including Topography

Inhalt dieser Arbeit ist ein Verfahren zur numerischen Lösung der zweidimensionalen Flachwassergleichung, welche das Fließverhalten von Gewässern, deren Oberflächenausdehnung wesentlich größer als deren Tiefe ist, modelliert. Diese Gleichung beschreibt die gravitationsbedingte zeitliche Änderung eines gegebenen Anfangszustandes bei Gewässern mit freier Oberfläche. Diese Klasse beinhaltet Probleme wie das Verhalten von Wellen an flachen Stränden oder die Bewegung einer Flutwelle in einem Fluss. Diese Beispiele zeigen deutlich die Notwendigkeit, den Einfluss von Topographie sowie die Behandlung von Nass/Trockenübergängen im Verfahren zu berücksichtigen. In der vorliegenden Dissertation wird ein, in Gebieten mit hinreichender Wasserhöhe, hochgenaues Finite-Volumen-Verfahren zur numerischen Bestimmung des zeitlichen Verlaufs der Lösung der zweidimensionalen Flachwassergleichung aus gegebenen Anfangs- und Randbedingungen auf einem unstrukturierten Gitter vorgestellt, welches in der Lage ist, den Einfluss topographischer Quellterme auf die Strömung zu berücksichtigen, sowie in sogenannten \glqq lake at rest\grqq-stationären Zuständen diesen Einfluss mit den numerischen Flüssen exakt auszubalancieren. Basis des Verfahrens ist ein Finite-Volumen-Ansatz erster Ordnung, welcher durch eine WENO Rekonstruktion unter Verwendung der Methode der kleinsten Quadrate und eine sogenannte Space Time Expansion erweitert wird mit dem Ziel, ein Verfahren beliebig hoher Ordnung zu erhalten. Die im Verfahren auftretenden Riemannprobleme werden mit dem Riemannlöser von Chinnayya, LeRoux und Seguin von 1999 gelöst, welcher die Einflüsse der Topographie auf den Strömungsverlauf mit berücksichtigt. Es wird in der Arbeit bewiesen, dass die Koeffizienten der durch das WENO-Verfahren berechneten Rekonstruktionspolynome die räumlichen Ableitungen der zu rekonstruierenden Funktion mit einem zur Verfahrensordnung passenden Genauigkeitsgrad approximieren. Ebenso wird bewiesen, dass die Koeffizienten des aus der Space Time Expansion resultierenden Polynoms die räumlichen und zeitlichen Ableitungen der Lösung des Anfangswertproblems approximieren. Darüber hinaus wird die wohlbalanciertheit des Verfahrens für beliebig hohe numerische Ordnung bewiesen. Für die Behandlung von Nass/Trockenübergangen wird eine Methode zur Ordnungsreduktion abhängig von Wasserhöhe und Zellgröße vorgeschlagen. Dies ist notwendig, um in der Rechnung negative Werte für die Wasserhöhe, welche als Folge von Oszillationen des Raum-Zeit-Polynoms auftreten können, zu vermeiden. Numerische Ergebnisse die die theoretische Verfahrensordnung bestätigen werden ebenso präsentiert wie Beispiele, welche die hervorragenden Eigenschaften des Gesamtverfahrens in der Berechnung herausfordernder Probleme demonstrieren.

Artificial boundary conditions for the Stokes and Navier-Stokes equations in domains that are layer-like at infinity

Artificial boundary conditions are presented to approximate solutions to Stokes- and Navier-Stokes problems in domains that are layer-like at infinity. Based on results about existence and asymptotics of the solutions v^infinity, p^infinity to the problems in the unbounded domain Omega the error v^infinity - v^R, p^infinity - p^R is estimated in H^1(Omega_R) and L^2(Omega_R), respectively. Here v^R, p^R are the approximating solutions on the truncated domain Omega_R, the parameter R controls the exhausting of Omega. The artificial boundary conditions involve the Steklov-Poincare operator on a circle together with its inverse and thus turn out to be a combination of local and nonlocal boundary operators. Depending on the asymptotic decay of the data of the problems, in the linear case the error vanishes of order O(R^{-N}), where N can be arbitrarily large.

Orthogonal polynomials and recurrence equations, operator equations and factorization

This article surveys the classical orthogonal polynomial systems of the Hahn class, which are solutions of second-order differential, difference or q-difference equations. Orthogonal families satisfy three-term recurrence equations. Example applications of an algorithm to determine whether a three-term recurrence equation has solutions in the Hahn class - implemented in the computer algebra system Maple - are given. Modifications of these families, in particular associated orthogonal systems, satisfy fourth-order operator equations. A factorization of these equations leads to a solution basis.

Beschreibung von Oberflächenphänomenen durch relativistische Clusterrechnungen unter Verwendung eines Einbettungsverfahrens

For the theoretical investigation of local phenomena (adsorption at surfaces, defects or impurities within a crystal, etc.) one can assume that the effects caused by the local disturbance are only limited to the neighbouring particles. With this model, that is well-known as cluster-approximation, an infinite system can be simulated by a much smaller segment of the surface (Cluster). The size of this segment varies strongly for different systems. Calculations to the convergence of bond distance and binding energy of an adsorbed aluminum atom on an Al(100)-surface showed that more than 100 atoms are necessary to get a sufficient description of surface properties. However with a full-quantummechanical approach these system sizes cannot be calculated because of the effort in computer memory and processor speed. Therefore we developed an embedding procedure for the simulation of surfaces and solids, where the whole system is partitioned in several parts which itsself are treated differently: the internal part (cluster), which is located near the place of the adsorbate, is calculated completely self-consistently and is embedded into an environment, whereas the influence of the environment on the cluster enters as an additional, external potential to the relativistic Kohn-Sham-equations. The basis of the procedure represents the density functional theory. However this means that the choice of the electronic density of the environment constitutes the quality of the embedding procedure. The environment density was modelled in three different ways: atomic densities; of a large prepended calculation without embedding transferred densities; bulk-densities (copied). The embedding procedure was tested on the atomic adsorptions of 'Al on Al(100) and Cu on Cu(100). The result was that if the environment is choices appropriately for the Al-system one needs only 9 embedded atoms to reproduce the results of exact slab-calculations. For the Cu-system first calculations without embedding procedures were accomplished, with the result that already 60 atoms are sufficient as a surface-cluster. Using the embedding procedure the same values with only 25 atoms were obtained. This means a substantial improvement if one takes into consideration that the calculation time increased cubically with the number of atoms. With the embedding method Infinite systems can be treated by molecular methods. Additionally the program code was extended by the possibility to make molecular-dynamic simulations. Now it is possible apart from the past calculations of fixed cores to investigate also structures of small clusters and surfaces. A first application we made with the adsorption of Cu on Cu(100). We calculated the relaxed positions of the atoms that were located close to the adsorption site and afterwards made the full-quantummechanical calculation of this system. We did that procedure for different distances to the surface. Thus a realistic adsorption process could be examined for the first time. It should be remarked that when doing the Cu reference-calculations (without embedding) we begun to parallelize the entire program code. Only because of this aspect the investigations for the 100 atomic Cu surface-clusters were possible. Due to the good efficiency of both the parallelization and the developed embedding procedure we will be able to apply the combination in future. This will help to work on more these areas it will be possible to bring in results of full-relativistic molecular calculations, what will be very interesting especially for the regime of heavy systems.

Lagrangian approximations and weak solutions of the Navier-Stokes equations

The motion of a viscous incompressible fluid flow in bounded domains with a smooth boundary can be described by the nonlinear Navier-Stokes equations. This description corresponds to the so-called Eulerian approach. We develop a new approximation method for the Navier-Stokes equations in both the stationary and the non-stationary case by a suitable coupling of the Eulerian and the Lagrangian representation of the flow, where the latter is defined by the trajectories of the particles of the fluid. The method leads to a sequence of uniquely determined approximate solutions with a high degree of regularity containing a convergent subsequence with limit function v such that v is a weak solution of the Navier-Stokes equations.

Approximate approximations for the Poisson and the Stokes equations

The method of approximate approximations is based on generating functions representing an approximate partition of the unity, only. In the present paper this method is used for the numerical solution of the Poisson equation and the Stokes system in R^n (n = 2, 3). The corresponding approximate volume potentials will be computed explicitly in these cases, containing a one-dimensional integral, only. Numerical simulations show the efficiency of the method and confirm the expected convergence of essentially second order, depending on the smoothness of the data.

Functions satisfying holonomic q-differential equations

In a similar manner as in some previous papers, where explicit algorithms for finding the differential equations satisfied by holonomic functions were given, in this paper we deal with the space of the q-holonomic functions which are the solutions of linear q-differential equations with polynomial coefficients. The sum, product and the composition with power functions of q-holonomic functions are also q-holonomic and the resulting q-differential equations can be computed algorithmically.

On Vessiot's Theory of Partial Differential Equations

The object of research presented here is Vessiot's theory of partial differential equations: for a given differential equation one constructs a distribution both tangential to the differential equation and contained within the contact distribution of the jet bundle. Then within it, one seeks n-dimensional subdistributions which are transversal to the base manifold, the integral distributions. These consist of integral elements, and these again shall be adapted so that they make a subdistribution which closes under the Lie-bracket. This then is called a flat Vessiot connection. Solutions to the differential equation may be regarded as integral manifolds of these distributions. In the first part of the thesis, I give a survey of the present state of the formal theory of partial differential equations: one regards differential equations as fibred submanifolds in a suitable jet bundle and considers formal integrability and the stronger notion of involutivity of differential equations for analyzing their solvability. An arbitrary system may (locally) be represented in reduced Cartan normal form. This leads to a natural description of its geometric symbol. The Vessiot distribution now can be split into the direct sum of the symbol and a horizontal complement (which is not unique). The n-dimensional subdistributions which close under the Lie bracket and are transversal to the base manifold are the sought tangential approximations for the solutions of the differential equation. It is now possible to show their existence by analyzing the structure equations. Vessiot's theory is now based on a rigorous foundation. Furthermore, the relation between Vessiot's approach and the crucial notions of the formal theory (like formal integrability and involutivity of differential equations) is clarified. The possible obstructions to involution of a differential equation are deduced explicitly. In the second part of the thesis it is shown that Vessiot's approach for the construction of the wanted distributions step by step succeeds if, and only if, the given system is involutive. Firstly, an existence theorem for integral distributions is proven. Then an existence theorem for flat Vessiot connections is shown. The differential-geometric structure of the basic systems is analyzed and simplified, as compared to those of other approaches, in particular the structure equations which are considered for the proofs of the existence theorems: here, they are a set of linear equations and an involutive system of differential equations. The definition of integral elements given here links Vessiot theory and the dual Cartan-Kähler theory of exterior systems. The analysis of the structure equations not only yields theoretical insight but also produces an algorithm which can be used to derive the coefficients of the vector fields, which span the integral distributions, explicitly. Therefore implementing the algorithm in the computer algebra system MuPAD now is possible.

The Navier-Stokes Equations with Particle Methods

The non-stationary nonlinear Navier-Stokes equations describe the motion of a viscous incompressible fluid flow for 0equations are well-posed or not. Therefore we use a particle method to develop a system of approximate equations. We show that this system can be solved uniquely and globally in time and that its solution has a high degree of spatial regularity. Moreover we prove that the system of approximate solutions has an accumulation point satisfying the Navier-Stokes equations in a weak sense.

The Navier-Stokes Equations with Time Delay

In the present paper we use a time delay epsilon > 0 for an energy conserving approximation of the nonlinear term of the non-stationary Navier-Stokes equations. We prove that the corresponding initial value problem (N_epsilon)in smoothly bounded domains G \subseteq R^3 is well-posed. Passing to the limit epsilon \rightarrow 0 we show that the sequence of stabilized solutions has an accumulation point such that it solves the Navier-Stokes problem (N_0) in a weak sense (Hopf).

Photoionization of Kr 4s: III. Detailed and extended measurements of the Kr 4s-electron ionization cross section

Absolute Kr 4s-electron photoionization cross sections as a function of the exciting-photon energy were measured by photon-induced fluorescence spectroscopy (PIFS) at improved primary-energy resolution. The cross sections were determined from threshold to 33.5 eV and to 90 eV with primary-photon bandwidths of 25 meV and 50 meV, respectively. The measurements were compared with experimental data and selected theoretical calculations for the direct Kr 4s-electron photoionization cross sections.

Solution of the Hartree-Fock equations for atoms and diatomic molecules with the finite element method

The finite element method (FEM) is now developed to solve two-dimensional Hartree-Fock (HF) equations for atoms and diatomic molecules. The method and its implementation is described and results are presented for the atoms Be, Ne and Ar as well as the diatomic molecules LiH, BH, N_2 and CO as examples. Total energies and eigenvalues calculated with the FEM on the HF-level are compared with results obtained with the numerical standard methods used for the solution of the one dimensional HF equations for atoms and for diatomic molecules with the traditional LCAO quantum chemical methods and the newly developed finite difference method on the HF-level. In general the accuracy increases from the LCAO - to the finite difference - to the finite element method.

Solution of the Hartree-Fock-Slater equations for diatomic molecules by the finite-element method

We present the finite-element method in its application to solving quantum-mechanical problems for diatomic molecules. Results for Hartree-Fock calculations of H_2 and Hartree-Fock-Slater calculations for molecules like N_2 and CO are presented. The accuracy achieved with fewer than 5000 grid points for the total energies of these systems is 10^-8 a.u., which is about two orders of magnitude better than the accuracy of any other available method.

An introduction to ordinary differential equations by computer algebra-systems

We report on an elementary course in ordinary differential equations (odes) for students in engineering sciences. The course is also intended to become a self-study package for odes and is is based on several interactive computer lessons using REDUCE and MATHEMATICA . The aim of the course is not to do Computer Algebra (CA) by example or to use it for doing classroom examples. The aim ist to teach and to learn mathematics by using CA-systems.