Identifikation spezieller Funktionen, die durch Rodriguesformeln gegeben sind

Es ist allgemein bekannt, dass sich zwei gegebene Systeme spezieller Funktionen durch Angabe einer Rekursionsgleichung und entsprechend vieler Anfangswerte identifizieren lassen, denn computeralgebraisch betrachtet hat man damit eine Normalform vorliegen. Daher hat sich die interessante Forschungsfrage ergeben, Funktionensysteme zu identifizieren, die über ihre Rodriguesformel gegeben sind. Zieht man den in den 1990er Jahren gefundenen Zeilberger-Algorithmus für holonome Funktionenfamilien hinzu, kann die Rodriguesformel algorithmisch in eine Rekursionsgleichung überführt werden. Falls die Funktionenfamilie überdies hypergeometrisch ist, sogar laufzeiteffizient. Um den Zeilberger-Algorithmus überhaupt anwenden zu können, muss es gelingen, die Rodriguesformel in eine Summe umzuwandeln. Die vorliegende Arbeit beschreibt die Umwandlung einer Rodriguesformel in die genannte Normalform für den kontinuierlichen, den diskreten sowie den q-diskreten Fall vollständig. Das in Almkvist und Zeilberger (1990) angegebene Vorgehen im kontinuierlichen Fall, wo die in der Rodriguesformel auftauchende n-te Ableitung über die Cauchysche Integralformel in ein komplexes Integral überführt wird, zeigt sich im diskreten Fall nun dergestalt, dass die n-te Potenz des Vorwärtsdifferenzenoperators in eine Summenschreibweise überführt wird. Die Rekursionsgleichung aus dieser Summe zu generieren, ist dann mit dem diskreten Zeilberger-Algorithmus einfach. Im q-Fall wird dargestellt, wie Rekursionsgleichungen aus vier verschiedenen q-Rodriguesformeln gewonnen werden können, wobei zunächst die n-te Potenz der jeweiligen q-Operatoren in eine Summe überführt wird. Drei der vier Summenformeln waren bislang unbekannt. Sie wurden experimentell gefunden und per vollständiger Induktion bewiesen. Der q-Zeilberger-Algorithmus erzeugt anschließend aus diesen Summen die gewünschte Rekursionsgleichung. In der Praxis ist es sinnvoll, den schnellen Zeilberger-Algorithmus anzuwenden, der Rekursionsgleichungen für bestimmte Summen über hypergeometrische Terme ausgibt. Auf dieser Fassung des Algorithmus basierend wurden die Überlegungen in Maple realisiert. Es ist daher sinnvoll, dass alle hier aufgeführten Prozeduren, die aus kontinuierlichen, diskreten sowie q-diskreten Rodriguesformeln jeweils Rekursionsgleichungen erzeugen, an den hypergeometrischen Funktionenfamilien der klassischen orthogonalen Polynome, der klassischen diskreten orthogonalen Polynome und an der q-Hahn-Klasse des Askey-Wilson-Schemas vollständig getestet werden. Die Testergebnisse liegen tabellarisch vor. Ein bedeutendes Forschungsergebnis ist, dass mit der im q-Fall implementierten Prozedur zur Erzeugung einer Rekursionsgleichung aus der Rodriguesformel bewiesen werden konnte, dass die im Standardwerk von Koekoek/Lesky/Swarttouw(2010) angegebene Rodriguesformel der Stieltjes-Wigert-Polynome nicht korrekt ist. Die richtige Rodriguesformel wurde experimentell gefunden und mit den bereitgestellten Methoden bewiesen. Hervorzuheben bleibt, dass an Stelle von Rekursionsgleichungen analog Differential- bzw. Differenzengleichungen für die Identifikation erzeugt wurden. Wie gesagt gehört zu einer Normalform für eine holonome Funktionenfamilie die Angabe der Anfangswerte. Für den kontinuierlichen Fall wurden umfangreiche, in dieser Gestalt in der Literatur noch nie aufgeführte Anfangswertberechnungen vorgenommen. Im diskreten Fall musste für die Anfangswertberechnung zur Differenzengleichung der Petkovsek-van-Hoeij-Algorithmus hinzugezogen werden, um die hypergeometrischen Lösungen der resultierenden Rekursionsgleichungen zu bestimmen. Die Arbeit stellt zu Beginn den schnellen Zeilberger-Algorithmus in seiner kontinuierlichen, diskreten und q-diskreten Variante vor, der das Fundament für die weiteren Betrachtungen bildet. Dabei wird gebührend auf die Unterschiede zwischen q-Zeilberger-Algorithmus und diskretem Zeilberger-Algorithmus eingegangen. Bei der praktischen Umsetzung wird Bezug auf die in Maple umgesetzten Zeilberger-Implementationen aus Koepf(1998/2014) genommen. Die meisten der umgesetzten Prozeduren werden im Text dokumentiert. Somit wird ein vollständiges Paket an Algorithmen bereitgestellt, mit denen beispielsweise Formelsammlungen für hypergeometrische Funktionenfamilien überprüft werden können, deren Rodriguesformeln bekannt sind. Gleichzeitig kann in Zukunft für noch nicht erforschte hypergeometrische Funktionenklassen die beschreibende Rekursionsgleichung erzeugt werden, wenn die Rodriguesformel bekannt ist.

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.

Semi-algebraic methods for symbolic analysis of complex reaction networks

The identification of chemical mechanism that can exhibit oscillatory phenomena in reaction networks are currently of intense interest. In particular, the parametric question of the existence of Hopf bifurcations has gained increasing popularity due to its relation to the oscillatory behavior around the fixed points. However, the detection of oscillations in high-dimensional systems and systems with constraints by the available symbolic methods has proven to be difficult. The development of new efficient methods are therefore required to tackle the complexity caused by the high-dimensionality and non-linearity of these systems. In this thesis, we mainly present efficient algorithmic methods to detect Hopf bifurcation fixed points in (bio)-chemical reaction networks with symbolic rate constants, thereby yielding information about their oscillatory behavior of the networks. The methods use the representations of the systems on convex coordinates that arise from stoichiometric network analysis. One of the methods called HoCoQ reduces the problem of determining the existence of Hopf bifurcation fixed points to a first-order formula over the ordered field of the reals that can then be solved using computational-logic packages. The second method called HoCaT uses ideas from tropical geometry to formulate a more efficient method that is incomplete in theory but worked very well for the attempted high-dimensional models involving more than 20 chemical species. The instability of reaction networks may lead to the oscillatory behaviour. Therefore, we investigate some criterions for their stability using convex coordinates and quantifier elimination techniques. We also study Muldowney's extension of the classical Bendixson-Dulac criterion for excluding periodic orbits to higher dimensions for polynomial vector fields and we discuss the use of simple conservation constraints and the use of parametric constraints for describing simple convex polytopes on which periodic orbits can be excluded by Muldowney's criteria. All developed algorithms have been integrated into a common software framework called PoCaB (platform to explore bio- chemical reaction networks by algebraic methods) allowing for automated computation workflows from the problem descriptions. PoCaB also contains a database for the algebraic entities computed from the models of chemical reaction networks.

Deterministic Genericity and the Computation of homological Invariants

The main goal of this thesis is to discuss the determination of homological invariants of polynomial ideals. Thereby we consider different coordinate systems and analyze their meaning for the computation of certain invariants. In particular, we provide an algorithm that transforms any ideal into strongly stable position if char k = 0. With a slight modification, this algorithm can also be used to achieve a stable or quasi-stable position. If our field has positive characteristic, the Borel-fixed position is the maximum we can obtain with our method. Further, we present some applications of Pommaret bases, where we focus on how to directly read off invariants from this basis. In the second half of this dissertation we take a closer look at another homological invariant, namely the (absolute) reduction number. It is a known fact that one immediately receives the reduction number from the basis of the generic initial ideal. However, we show that it is not possible to formulate an algorithm – based on analyzing only the leading ideal – that transforms an ideal into a position, which allows us to directly receive this invariant from the leading ideal. So in general we can not read off the reduction number of a Pommaret basis. This result motivates a deeper investigation of which properties a coordinate system must possess so that we can determine the reduction number easily, i.e. by analyzing the leading ideal. This approach leads to the introduction of some generalized versions of the mentioned stable positions, such as the weakly D-stable or weakly D-minimal stable position. The latter represents a coordinate system that allows to determine the reduction number without any further computations. Finally, we introduce the notion of β-maximal position, which provides lots of interesting algebraic properties. In particular, this position is in combination with weakly D-stable sufficient for the weakly D-minimal stable position and so possesses a connection to the reduction number.

Computation of locally free class groups

We show that the locally free class group of an order in a semisimple algebra over a number field is isomorphic to a certain ray class group. This description is then used to present an algorithm that computes the locally free class group. The algorithm is implemented in MAGMA for the case where the algebra is a group ring over the rational numbers.

On the Computation of Fourier Coefficients

In this paper we derive an identity for the Fourier coefficients of a differentiable function f(t) in terms of the Fourier coefficients of its derivative f'(t). This yields an algorithm to compute the Fourier coefficients of f(t) whenever the Fourier coefficients of f'(t) are known, and vice versa. Furthermore this generates an iterative scheme for N times differentiable functions complementing the direct computation of Fourier coefficients via the defining integrals which can be also treated automatically in certain cases.

Entanglement analysis of atomic processes and quantum registers

During recent years, quantum information processing and the study of N−qubit quantum systems have attracted a lot of interest, both in theory and experiment. Apart from the promise of performing efficient quantum information protocols, such as quantum key distribution, teleportation or quantum computation, however, these investigations also revealed a great deal of difficulties which still need to be resolved in practise. Quantum information protocols rely on the application of unitary and non–unitary quantum operations that act on a given set of quantum mechanical two-state systems (qubits) to form (entangled) states, in which the information is encoded. The overall system of qubits is often referred to as a quantum register. Today the entanglement in a quantum register is known as the key resource for many protocols of quantum computation and quantum information theory. However, despite the successful demonstration of several protocols, such as teleportation or quantum key distribution, there are still many open questions of how entanglement affects the efficiency of quantum algorithms or how it can be protected against noisy environments. To facilitate the simulation of such N−qubit quantum systems and the analysis of their entanglement properties, we have developed the Feynman program. The program package provides all necessary tools in order to define and to deal with quantum registers, quantum gates and quantum operations. Using an interactive and easily extendible design within the framework of the computer algebra system Maple, the Feynman program is a powerful toolbox not only for teaching the basic and more advanced concepts of quantum information but also for studying their physical realization in the future. To this end, the Feynman program implements a selection of algebraic separability criteria for bipartite and multipartite mixed states as well as the most frequently used entanglement measures from the literature. Additionally, the program supports the work with quantum operations and their associated (Jamiolkowski) dual states. Based on the implementation of several popular decoherence models, we provide tools especially for the quantitative analysis of quantum operations. As an application of the developed tools we further present two case studies in which the entanglement of two atomic processes is investigated. In particular, we have studied the change of the electron-ion spin entanglement in atomic photoionization and the photon-photon polarization entanglement in the two-photon decay of hydrogen. The results show that both processes are, in principle, suitable for the creation and control of entanglement. Apart from process-specific parameters like initial atom polarization, it is mainly the process geometry which offers a simple and effective instrument to adjust the final state entanglement. Finally, for the case of the two-photon decay of hydrogenlike systems, we study the difference between nonlocal quantum correlations, as given by the violation of the Bell inequality and the concurrence as a true entanglement measure.

Fast computation of concept lattices using data mining techniques

We present a new algorithm called TITANIC for computing concept lattices. It is based on data mining techniques for computing frequent itemsets. The algorithm is experimentally evaluated and compared with B. Ganter's Next-Closure algorithm.

A computer-algebraic approach to the study of the symmetry properties of molecules and clusters

This thesis work is dedicated to use the computer-algebraic approach for dealing with the group symmetries and studying the symmetry properties of molecules and clusters. The Maple package Bethe, created to extract and manipulate the group-theoretical data and to simplify some of the symmetry applications, is introduced. First of all the advantages of using Bethe to generate the group theoretical data are demonstrated. In the current version, the data of 72 frequently applied point groups can be used, together with the data for all of the corresponding double groups. The emphasize of this work is placed to the applications of this package in physics of molecules and clusters. Apart from the analysis of the spectral activity of molecules with point-group symmetry, it is demonstrated how Bethe can be used to understand the field splitting in crystals or to construct the corresponding wave functions. Several examples are worked out to display (some of) the present features of the Bethe program. While we cannot show all the details explicitly, these examples certainly demonstrate the great potential in applying computer algebraic techniques to study the symmetry properties of molecules and clusters. A special attention is placed in this thesis work on the flexibility of the Bethe package, which makes it possible to implement another applications of symmetry. This implementation is very reasonable, because some of the most complicated steps of the possible future applications are already realized within the Bethe. For instance, the vibrational coordinates in terms of the internal displacement vectors for the Wilson's method and the same coordinates in terms of cartesian displacement vectors as well as the Clebsch-Gordan coefficients for the Jahn-Teller problem are generated in the present version of the program. For the Jahn-Teller problem, moreover, use of the computer-algebraic tool seems to be even inevitable, because this problem demands an analytical access to the adiabatic potential and, therefore, can not be realized by the numerical algorithm. However, the ability of the Bethe package is not exhausted by applications, mentioned in this thesis work. There are various directions in which the Bethe program could be developed in the future. Apart from (i) studying of the magnetic properties of materials and (ii) optical transitions, interest can be pointed out for (iii) the vibronic spectroscopy, and many others. Implementation of these applications into the package can make Bethe a much more powerful tool.

Künstliche Randbedingungen und Algebraische Äquivalenzen in der Elastizitätstheorie

In dieser Arbeit werden zwei Aspekte bei Randwertproblemen der linearen Elastizitätstheorie untersucht: die Approximation von Lösungen auf unbeschränkten Gebieten und die Änderung von Symmetrieklassen unter speziellen Transformationen. Ausgangspunkt der Dissertation ist das von Specovius-Neugebauer und Nazarov in "Artificial boundary conditions for Petrovsky systems of second order in exterior domains and in other domains of conical type"(Math. Meth. Appl. Sci, 2004; 27) eingeführte Verfahren zur Untersuchung von Petrovsky-Systemen zweiter Ordnung in Außenraumgebieten und Gebieten mit konischen Ausgängen mit Hilfe der Methode der künstlichen Randbedingungen. Dabei werden für die Ermittlung von Lösungen der Randwertprobleme die unbeschränkten Gebiete durch das Abschneiden mit einer Kugel beschränkt, und es wird eine künstliche Randbedingung konstruiert, um die Lösung des Problems möglichst gut zu approximieren. Das Verfahren wird dahingehend verändert, dass das abschneidende Gebiet ein Polyeder ist, da es für die Lösung des Approximationsproblems mit üblichen Finite-Element-Diskretisierungen von Vorteil sei, wenn das zu triangulierende Gebiet einen polygonalen Rand besitzt. Zu Beginn der Arbeit werden die wichtigsten funktionalanalytischen Begriffe und Ergebnisse der Theorie elliptischer Differentialoperatoren vorgestellt. Danach folgt der Hauptteil der Arbeit, der sich in drei Bereiche untergliedert. Als erstes wird für abschneidende Polyedergebiete eine formale Konstruktion der künstlichen Randbedingungen angegeben. Danach folgt der Nachweis der Existenz und Eindeutigkeit der Lösung des approximativen Randwertproblems auf dem abgeschnittenen Gebiet und im Anschluss wird eine Abschätzung für den resultierenden Abschneidefehler geliefert. An die theoretischen Ausführungen schließt sich die Betrachtung von Anwendungsbereiche an. Hier werden ebene Rissprobleme und Polarisationsmatrizen dreidimensionaler Außenraumprobleme der Elastizitätstheorie erläutert. Der letzte Abschnitt behandelt den zweiten Aspekt der Arbeit, den Bereich der Algebraischen Äquivalenzen. Hier geht es um die Transformation von Symmetrieklassen, um die Kenntnis der Fundamentallösung der Elastizitätsprobleme für transversalisotrope Medien auch für Medien zu nutzen, die nicht von transversalisotroper Struktur sind. Eine allgemeine Darstellung aller Klassen konnte hier nicht geliefert werden. Als Beispiel für das Vorgehen wird eine Klasse von orthotropen Medien im dreidimensionalen Fall angegeben, die sich auf den Fall der Transversalisotropie reduzieren lässt.

Computation of relativistic symmetry orbitals for finite double point groups

A program is presented for the construction of relativistic symmetry-adapted molecular basis functions. It is applicable to 36 finite double point groups. The algorithm, based on the projection operator method, automatically generates linearly independent basis sets. Time reversal invariance is included in the program, leading to additional selection rules in the non-relativistic limit.

Global Optimization Algorithms and their Application to Distributed Systems

In this report, we discuss the application of global optimization and Evolutionary Computation to distributed systems. We therefore selected and classified many publications, giving an insight into the wide variety of optimization problems which arise in distributed systems. Some interesting approaches from different areas will be discussed in greater detail with the use of illustrative examples.

Algorithmic Computation of Formal Fourier Series

KAAD (Katholischer Akademischer Ausländer-Dienst)

On Connection, Linearization and Duplication Coefficients of Classical Orthogonal Polynomials

In this work, we have mainly achieved the following: 1. we provide a review of the main methods used for the computation of the connection and linearization coefficients between orthogonal polynomials of a continuous variable, moreover using a new approach, the duplication problem of these polynomial families is solved; 2. we review the main methods used for the computation of the connection and linearization coefficients of orthogonal polynomials of a discrete variable, we solve the duplication and linearization problem of all orthogonal polynomials of a discrete variable; 3. we propose a method to generate the connection, linearization and duplication coefficients for q-orthogonal polynomials; 4. we propose a unified method to obtain these coefficients in a generic way for orthogonal polynomials on quadratic and q-quadratic lattices. Our algorithmic approach to compute linearization, connection and duplication coefficients is based on the one used by Koepf and Schmersau and on the NaViMa algorithm. Our main technique is to use explicit formulas for structural identities of classical orthogonal polynomial systems. We find our results by an application of computer algebra. The major algorithmic tools for our development are Zeilberger’s algorithm, q-Zeilberger’s algorithm, the Petkovšek-van-Hoeij algorithm, the q-Petkovšek-van-Hoeij algorithm, and Algorithm 2.2, p. 20 of Koepf's book "Hypergeometric Summation" and it q-analogue.