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.

Abbildung von XML-Dokumenten auf SQL:2003-konforme Datentypen

Die Auszeichnungssprache XML dient zur Annotation von Dokumenten und hat sich als Standard-Datenaustauschformat durchgesetzt. Dabei entsteht der Bedarf, XML-Dokumente nicht nur als reine Textdateien zu speichern und zu transferieren, sondern sie auch persistent in besser strukturierter Form abzulegen. Dies kann unter anderem in speziellen XML- oder relationalen Datenbanken geschehen. Relationale Datenbanken setzen dazu bisher auf zwei grundsätzlich verschiedene Verfahren: Die XML-Dokumente werden entweder unverändert als binäre oder Zeichenkettenobjekte gespeichert oder aber aufgespalten, sodass sie in herkömmlichen relationalen Tabellen normalisiert abgelegt werden können (so genanntes „Flachklopfen“ oder „Schreddern“ der hierarchischen Struktur). Diese Dissertation verfolgt einen neuen Ansatz, der einen Mittelweg zwischen den bisherigen Lösungen darstellt und die Möglichkeiten des weiterentwickelten SQL-Standards aufgreift. SQL:2003 definiert komplexe Struktur- und Kollektionstypen (Tupel, Felder, Listen, Mengen, Multimengen), die es erlauben, XML-Dokumente derart auf relationale Strukturen abzubilden, dass der hierarchische Aufbau erhalten bleibt. Dies bietet zwei Vorteile: Einerseits stehen bewährte Technologien, die aus dem Bereich der relationalen Datenbanken stammen, uneingeschränkt zur Verfügung. Andererseits lässt sich mit Hilfe der SQL:2003-Typen die inhärente Baumstruktur der XML-Dokumente bewahren, sodass es nicht erforderlich ist, diese im Bedarfsfall durch aufwendige Joins aus den meist normalisierten und auf mehrere Tabellen verteilten Tupeln zusammenzusetzen. In dieser Arbeit werden zunächst grundsätzliche Fragen zu passenden, effizienten Abbildungsformen von XML-Dokumenten auf SQL:2003-konforme Datentypen geklärt. Darauf aufbauend wird ein geeignetes, umkehrbares Umsetzungsverfahren entwickelt, das im Rahmen einer prototypischen Applikation implementiert und analysiert wird. Beim Entwurf des Abbildungsverfahrens wird besonderer Wert auf die Einsatzmöglichkeit in Verbindung mit einem existierenden, ausgereiften relationalen Datenbankmanagementsystem (DBMS) gelegt. Da die Unterstützung von SQL:2003 in den kommerziellen DBMS bisher nur unvollständig ist, muss untersucht werden, inwieweit sich die einzelnen Systeme für das zu implementierende Abbildungsverfahren eignen. Dabei stellt sich heraus, dass unter den betrachteten Produkten das DBMS IBM Informix die beste Unterstützung für komplexe Struktur- und Kollektionstypen bietet. Um die Leistungsfähigkeit des Verfahrens besser beurteilen zu können, nimmt die Arbeit Untersuchungen des nötigen Zeitbedarfs und des erforderlichen Arbeits- und Datenbankspeichers der Implementierung vor und bewertet die Ergebnisse.

Context as a Service

In the vision of Mark Weiser on ubiquitous computing, computers are disappearing from the focus of the users and are seamlessly interacting with other computers and users in order to provide information and services. This shift of computers away from direct computer interaction requires another way of applications to interact without bothering the user. Context is the information which can be used to characterize the situation of persons, locations, or other objects relevant for the applications. Context-aware applications are capable of monitoring and exploiting knowledge about external operating conditions. These applications can adapt their behaviour based on the retrieved information and thus to replace (at least a certain amount) the missing user interactions. Context awareness can be assumed to be an important ingredient for applications in ubiquitous computing environments. However, context management in ubiquitous computing environments must reflect the specific characteristics of these environments, for example distribution, mobility, resource-constrained devices, and heterogeneity of context sources. Modern mobile devices are equipped with fast processors, sufficient memory, and with several sensors, like Global Positioning System (GPS) sensor, light sensor, or accelerometer. Since many applications in ubiquitous computing environments can exploit context information for enhancing their service to the user, these devices are highly useful for context-aware applications in ubiquitous computing environments. Additionally, context reasoners and external context providers can be incorporated. It is possible that several context sensors, reasoners and context providers offer the same type of information. However, the information providers can differ in quality levels (e.g. accuracy), representations (e.g. position represented in coordinates and as an address) of the offered information, and costs (like battery consumption) for providing the information. In order to simplify the development of context-aware applications, the developers should be able to transparently access context information without bothering with underlying context accessing techniques and distribution aspects. They should rather be able to express which kind of information they require, which quality criteria this information should fulfil, and how much the provision of this information should cost (not only monetary cost but also energy or performance usage). For this purpose, application developers as well as developers of context providers need a common language and vocabulary to specify which information they require respectively they provide. These descriptions respectively criteria have to be matched. For a matching of these descriptions, it is likely that a transformation of the provided information is needed to fulfil the criteria of the context-aware application. As it is possible that more than one provider fulfils the criteria, a selection process is required. In this process the system has to trade off the provided quality of context and required costs of the context provider against the quality of context requested by the context consumer. This selection allows to turn on context sources only if required. Explicitly selecting context services and thereby dynamically activating and deactivating the local context provider has the advantage that also the resource consumption is reduced as especially unused context sensors are deactivated. One promising solution is a middleware providing appropriate support in consideration of the principles of service-oriented computing like loose coupling, abstraction, reusability, or discoverability of context providers. This allows us to abstract context sensors, context reasoners and also external context providers as context services. In this thesis we present our solution consisting of a context model and ontology, a context offer and query language, a comprehensive matching and mediation process and a selection service. Especially the matching and mediation process and the selection service differ from the existing works. The matching and mediation process allows an autonomous establishment of mediation processes in order to transfer information from an offered representation into a requested representation. In difference to other approaches, the selection service selects not only a service for a service request, it rather selects a set of services in order to fulfil all requests which also facilitates the sharing of services. The approach is extensively reviewed regarding the different requirements and a set of demonstrators shows its usability in real-world scenarios.