Systematic multi-configuration calculations on structures and properties of complex atoms

Die relativistische Multikonfigurations Dirac-Fock (MCDF) Methode ist gegenwärtig eines der am häufigsten benutzten Verfahren zur Berechnung der elektronischen Struktur und der Eigenschaften freier Atome. In diesem Verfahren werden die Wellenfunktionen ausgewählter atomarer Zustände als eine Linearkombination von sogenannten Konfigurationszuständen (CSF - Configuration State Functions) konstruiert, die in einem Teilraum des N-Elektronen Hilbert-Raumes eine (Vielteilchen-)Basis aufspannen. Die konkrete Konstruktion dieser Basis entscheidet letzlich über die Güte der Wellenfunktionen, die üblicherweise mit Hilfe einer Variation des Erwartungswertes zum no-pair Dirac-Coulomb Hamiltonoperators gewonnen werden. Mit Hilfe von MCDF Wellenfunktionen können die dominanten relativistischen und Korrelationseffekte in freien Atomen allgemein recht gut erfaßt und verstanden werden. Außer der instantanen Coulombabstoßung zwischen allen Elektronenpaaren werden dabei auch die relativistischen Korrekturen zur Elektron-Elektron Wechselwirkung, d.h. die magnetischen und Retardierungsbeiträge in der Wechselwirkung der Elektronen untereinander, die Ankopplung der Elektronen an das Strahlungsfeld sowie der Einfluß eines ausgedehnten Kernmodells erfaßt. Im Vergleich mit früheren MCDF Rechnungen werden in den in dieser Arbeit diskutierten Fallstudien Wellenfunktionsentwicklungen verwendet, die um 1-2 Größenordnungen aufwendiger sind und daher systematische Untersuchungen inzwischen auch an Atomen mit offenen d- und f-Schalen erlauben. Eine spontane Emission oder Absorption von Photonen kann bei freien Atomen theoretisch am einfachsten mit Hilfe von Übergangswahrscheinlichkeiten erfaßt werden. Solche Daten werden heute in vielen Forschungsbereichen benötigt, wobei neben den traditionellen Gebieten der Fusionsforschung und Astrophysik zunehmend auch neue Forschungsrichtungen (z.B. Nanostrukturforschung und Röntgenlithographie) zunehmend ins Blickfeld rücken. Um die Zuverlässigkeit unserer theoretischen Vorhersagen zu erhöhen, wurde in dieser Arbeit insbesondere die Relaxation der gebundenen Elektronendichte, die rechentechnisch einen deutlich größeren Aufwand erfordert, detailliert untersucht. Eine Berücksichtigung dieser Relaxationseffekte führt oftmals auch zu einer deutlich besseren Übereinstimmung mit experimentellen Werten, insbesondere für dn=1 Übergänge sowie für schwache und Interkombinationslinien, die innerhalb einer Hauptschale (dn=0) vorkommen. Unsere in den vergangenen Jahren verbesserten Rechnungen zu den Wellenfunktionen und Übergangswahrscheinlichkeiten zeigen deutlich den Fortschritt bei der Behandlung komplexer Atome. Gleichzeitig kann dieses neue Herangehen künftig aber auch auf (i) kompliziertere Schalensstrukturen, (ii) die Untersuchung von Zwei-Elektronen-ein-Photon (TEOP) Übergängen sowie (iii) auf eine Reihe weiterer atomarer Eigenschaften übertragen werden, die bekanntermaßen empflindlich von der Relaxation der Elektronendichte abhängen. Dies sind bspw. Augerzerfälle, die atomare Photoionisation oder auch strahlende und dielektronische Rekombinationsprozesse, die theoretisch bisher nur selten überhaupt in der Dirac-Fock Näherung betrachtet wurden.

Designing in the real world is complex anyway - so what?

Designing is a heterogeneous, fuzzily defined, floating field of various activities and chunks of ideas and knowledge. Available theories about the foundations of designing as presented in "the basic PARADOX" (Jonas and Meyer-Veden 2004) have evoked the impression of Babylonian confusion. We located the reasons for this "mess" in the "non-fit", which is the problematic relation of theories and subject field. There seems to be a comparable interface problem in theory-building as in designing itself. "Complexity" sounds promising, but turns out to be a problematic and not really helpful concept. I will argue for a more precise application of systemic and evolutionary concepts instead, which - in my view - are able to model the underlying generative structures and processes that produce the visible phenomenon of complexity. It does not make sense to introduce a new fashionable meta-concept and to hope for a panacea before having clarified the more basic and still equally problematic older meta-concepts. This paper will take one step away from "theories of what" towards practice and doing and try to have a closer look at existing process models or "theories of how" to design instead. Doing this from a systemic perspective leads to an evolutionary view of the process, which finally allows to specify more clearly the "knowledge gaps" inherent in the design process. This aspect has to be taken into account as constitutive of any attempt at theory-building in design, which can be characterized as a "practice of not-knowing". I conclude, that comprehensive "unified" theories, or methods, or process models run aground on the identified knowledge gaps, which allow neither reliable models of the present, nor reliable projections into the future. Consolation may be found in performing a shift from the effort of adaptation towards strategies of exaptation, which means the development of stocks of alternatives for coping with unpredictable situations in the future.

Virtual Radio Engine

Software Defined Radio (SDR) hardware platforms use parallel architectures. Current concepts of developing applications (such as WLAN) for these platforms are complex, because developers describe an application with hardware-specifics that are relevant to parallelism such as mapping and scheduling. To reduce this complexity, we have developed a new programming approach for SDR applications, called Virtual Radio Engine (VRE). VRE defines a language for describing applications, and a tool chain that consists of a compiler kernel and other tools (such as a code generator) to generate executables. The thesis presents this concept, as well as describes the language and the compiler kernel that have been developed by the author. The language is hardware-independent, i.e., developers describe tasks and dependencies between them. The compiler kernel performs automatic parallelization, i.e., it is capable of transforming a hardware-independent program into a hardware-specific program by solving hardware-specifics, in particular mapping, scheduling and synchronizations. Thus, VRE simplifies programming tasks as developers do not solve hardware-specifics manually.

User Profile Management and Selection in Context-Aware Service Platforms for Networks Beyond 3G

In recent years, progress in the area of mobile telecommunications has changed our way of life, in the private as well as the business domain. Mobile and wireless networks have ever increasing bit rates, mobile network operators provide more and more services, and at the same time costs for the usage of mobile services and bit rates are decreasing. However, mobile services today still lack functions that seamlessly integrate into users’ everyday life. That is, service attributes such as context-awareness and personalisation are often either proprietary, limited or not available at all. In order to overcome this deficiency, telecommunications companies are heavily engaged in the research and development of service platforms for networks beyond 3G for the provisioning of innovative mobile services. These service platforms are to support such service attributes. Service platforms are to provide basic service-independent functions such as billing, identity management, context management, user profile management, etc. Instead of developing own solutions, developers of end-user services such as innovative messaging services or location-based services can utilise the platform-side functions for their own purposes. In doing so, the platform-side support for such functions takes away complexity, development time and development costs from service developers. Context-awareness and personalisation are two of the most important aspects of service platforms in telecommunications environments. The combination of context-awareness and personalisation features can also be described as situation-dependent personalisation of services. The support for this feature requires several processing steps. The focus of this doctoral thesis is on the processing step, in which the user’s current context is matched against situation-dependent user preferences to find the matching user preferences for the current user’s situation. However, to achieve this, a user profile management system and corresponding functionality is required. These parts are also covered by this thesis. Altogether, this thesis provides the following contributions: The first part of the contribution is mainly architecture-oriented. First and foremost, we provide a user profile management system that addresses the specific requirements of service platforms in telecommunications environments. In particular, the user profile management system has to deal with situation-specific user preferences and with user information for various services. In order to structure the user information, we also propose a user profile structure and the corresponding user profile ontology as part of an ontology infrastructure in a service platform. The second part of the contribution is the selection mechanism for finding matching situation-dependent user preferences for the personalisation of services. This functionality is provided as a sub-module of the user profile management system. Contrary to existing solutions, our selection mechanism is based on ontology reasoning. This mechanism is evaluated in terms of runtime performance and in terms of supported functionality compared to other approaches. The results of the evaluation show the benefits and the drawbacks of ontology modelling and ontology reasoning in practical applications.

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.

Optical Characterization of Organic Gain Materials for UV-emitting Hybrid Complex Coupled VCSELs

In this thesis, optical gain measurement setup based on variable stripe length method is designed, implemented and improved. The setup is characterized using inorganic and organic samples. The optical gain of spiro-quaterphenyl is calculated and compared with measurements from the setup. Films with various thicknesses of spiro-quaterphenyl, methoxy-spiro-quaterphenyl and phenoxy-spiro-quaterphenyl are deposited by a vacuum vapor deposition technique forming asymmetric slab waveguides. The optical properties, laser emission threshold, optical gain and loss coefficient for these films are measured. Additionally, the photodegradation during pumping process is investigated.