Library

Description: Die harmonische Integration der Navigation und Suche in lizenzierten Journalen und gleichzeitig in freien digitalen Dokumenten unter einer einheitlichen konsistenten Nutzeroberflache ist eines der ungelösten F&E-Probleme der Fachinformation. Hierfür sollen Elemente des Invisible Web und des Visible Web unter Berücksichtigung offener Standards nahtlos #I miteinander verbunden werden. Dem Projekt liegt ein Modell mit Internet-Index, Metasuche und Open Linking über verteilten heterogenen Speichern #I zu Grunde: Verschiedenste Server, digitale Referenzen in Artikeln und Dokumenten, Links in Datenbanken und auf Bestelldienste sollen unter Berücksichtigung von Standort-, Studien- und Lernbedingungen kooperativ miteinander vernetzt werden. Die Leistungsfähigkeit des Modells soll in Pilotimplementierungen getestet und für eine breite Anwendung vorbereitet werden. Auf dieser Basis soll das Vorhaben Verteilter Zeitschriftenserver der AG der Verbundsysteme in eigenen Teilprojekten kooperativ initiiert werden, das jetzt in das Vorhaben Verteilter Dokumentenserver von vascoda integriert ist.

Description: The mathematical modeling of a special modular catalytic reactor kit leads to a system of partial differential equation in two space dimensions. As customary, this model contains unconfident physical parameters, which may be adapted to fit experimental data. To solve this nonlinear least squares problem we apply a damped Gauss-Newton method. A method of lines approach is used to evaluate the associated model equations. By an a priori spatial discretization a large DAE system is derived and integrated with an adaptive, linearly-implicit extrapolation method. For sensitivity evaluation we apply an internal numerical differentiation technique, which reuses linear algebra information from the model integration. In order not to interfere the control of the Gauss-Newton iteration these computations are done usually very accurately and, therefore, very costly. To overcome this difficulty, we discuss several accuracy adaptation strategies, e.g., a master-slave mode. Finally, we present some numerical experiments.

Description: Many real world problems can be mapped onto graphs and solved with well-established efficient algorithms studied in graph theory. One such problem is to find large sets of points satisfying some mutual relationship. This problem can be transformed to the problem of finding all cliques of an undirected graph by mapping each point onto a vertex of the graph and connecting any two vertices by an edge whose corresponding points satisfy our desired relationship. Clique detection has been widely studied and there exist efficient algorithms. In this paper we study a related problem, where all points have a set of binary attributes, each of which is either 0 or 1. This is only a small limitation, since all discrete properties can be mapped onto binary attributes. In our case, we want to find large sets of points not only satisfying some mutual relationship; but, in addition, all points of a set also need to have at least one common attribute with value 1. The problem we described can be mapped onto a set of induced subgraphs, where each subgraph represents a single attribute. For attribute $i$, its associated subgraph contains those vertices corresponding to the points with attribute $i$ set to 1. We introduce the notion of a maximal clique of a family, $\mathcal{G}$, of induced subgraphs of an undirected graph, and show that determining all maximal cliques of $\mathcal{G}$ solves our problem. Furthermore, we present an efficient algorithm to compute all maximal cliques of $\mathcal{G}$. The algorithm we propose is an extension of the widely used Bron-Kerbosch algorithm.

Description: We present an integer linear programming model for the design of multi-layer telecommunication networks. The formulation integrates hardware, capacity, routing, and grooming decisions in \emph{any} n umber of network layers. Practical hardware restrictions and cost can accurately be taken into account for technologies based on connection-oriented routing protocols.

Description: We introduce FreeLence, a lossless single-rate connectivity compression algorithm for triangle surface meshes. Based upon a geometry-driven traversal scheme we present two novel and simple concepts: free-valence connectivity encoding and entropy coding based on geometric context. Together these techniques yield significantly smaller rates for connectivity compression than current state of the art approaches - valence-based algorithms and Angle- Analyzer, with an average of $36\%$ improvement over the former and an average of $18\%$ over the latter on benchmark 3D models, combined with the ability to well adapt to the regularity of meshes. We also prove that our algorithm exhibits a smaller worst case entropy for a class of "'well-behaved"' triangle meshes than valence-driven connectivity encoding approaches.

Description: In this article, we present a mathematical model and an algorithm to support one of the central strategic planning decisions of network operators: How to organize a large number of locations into a hierarchical network? We propose a solution approach that is based on mixed-integer programming and Lagrangian relaxation techniques. As major advantage, our approach provides not only solutions but also worst-case quality guarantees. Real-world scenarios with more than 750 locations have been solved within 30 minutes to less than 1\% off optimality.

Description: This paper is concerned with UMTS radio network design. Our task is to reconfigure antennas and the related cells as to improve network quality. In contrast to second generation GSM networks, \emph{interference} plays a paramount role when designing third generation radio networks. A known compact formulation for assessing the interference characteristics of a radio network as coupling relations between cells based on user snapshots is generalized to statistical average load. This enables us to overcome the notorious difficulties of snapshot-based network optimization approaches. We recall a mixed-integer programming model for the network design problem that is based on user snapshots and contrast it with a new network design model based on the average coupling formulation. Exemplarily focusing on the important problem of optimizing antenna tilts, we give computational results for a fast local search algorithm and the application of a MIP solver to both models. These results demonstrate that our new average-based approaches outperform state-of-the-art snapshot models for UMTS radio network optimization.

Description: Constraint Programs and Mixed Integer Programs are closely related optimization problems originating from different scientific areas. Today's state-of-the-art algorithms of both fields have several strategies in common, in particular the branch-and-bound process to recursively divide the problem into smaller sub problems. On the other hand, the main techniques to process each sub problem are different, and it was observed that they have complementary strenghts. We propose a programming framework {\sffamily SCIP} that integrates techniques from both fields in order to exploit the strenghts of both, Constraint Programming and Mixed Integer Programming. In contrast to other proposals of recent years to combine both fields, {\sffamily SCIP} does not focus on easy implementation and rapid prototyping, but is tailored towards expert users in need of full, in-depth control and high performance.

Description: In this paper we describe the semantic analysis of differential equations given in the ubiquitous semi-structured formats MathML and OpenMath. The analysis is integrated in a deployed Web indexing framework. Starting from basic classifications for differential equations the proposed system architecture is amenable to extensions for further reconstruction of mathematical content on the Web. The syntactic analysis of mathematical formulae given in the considered formats must overcome ambiguities that stem from the fact that formula particles may have different encodings, which are in principle completely arbitrary. However, it turns out that the syntactic analysis can be done straightforward given some natural heuristic assumptions.

Description: A new method for noise removal of arbitrary surfaces meshes is presented which focuses on the preservation and sharpening of non-linear geometric features such as curved surface regions and feature lines. Our method uses a prescribed mean curvature flow (PMC) for simplicial surfaces which is based on three new contributions: 1. the definition and efficient calculation of a discrete shape operator and principal curvature properties on simplicial surfaces that is fully consistent with the well-known discrete mean curvature formula, 2. an anisotropic discrete mean curvature vector that combines the advantages of the mean curvature normal with the special anisotropic behaviour along feature lines of a surface, and 3. an anisotropic prescribed mean curvature flow which converges to surfaces with an estimated mean curvature distribution and with preserved non-linear features. Additionally, the PMC flow prevents boundary shrinkage at constrained and free boundary segments.

Description: A primal-dual interior point method for optimal control problems with PDE constraints is considered. The algorithm is directly applied to the infinite dimensional problem. Existence and convergence of the central path are analyzed. Numerical results from an inexact continuation method applied to a model problem are shown.

Description: Die in der Arbeitsgemeinschaft der Verbundsysteme zusammengeschlossenen deutschen Verbundsysteme kooperieren zur Realisierung eines die Länder und Verbundregionen übergreifenden offenen Netzwerkes einer offenen digitalen Bibliothek, dem Verteilten Dokumentenserver (VDS). Wesentliche Bestandteile des VDS sind die in den lokalen Bibliotheken und Verbundsystemen verteilten Dokumentenspeicher. Beim Aufbau des VDS verfolgen die deutschen Verbundsysteme für ihre digitalen Ressourcen, Zeitschriften und Dokumente, folgende Ziele [AGV03]: \begin{itemize} \item{Erhalt und dauerhafte Sicherung einmal erworbener Rechte} \item{Bessere Erschließung und Integration in das eigene Angebot} \item{Nahtlose Navigation in lokalen Zeitschriften- und Dokumentenservern und zwischen digitalen Artikeln und Zeitschriften, Dokumenten und Servern} \item{Dauerhafte Sicherung des Zugriffs und perspektivisch Langzeitverfügbarkeit} \end{itemize} Die Verbundsysteme streben an, die Speicherung, Erschließung und das Angebot ihrer digitalen Materialien in einer nationalen Kooperation durchzuführen. Sie entwickeln und betreiben zu diesem Zweck Portal- und Querschnittstechnologien zur Integration ihrer dezentral gespeicherten digitalen Ressourcen mittels Internet-Technologien.

Description: In this paper, we present a novel approach to the congestion control and resource allocation problem of elastic and real-time traffic in telecommunication networks. With the concept of utility functions, where each source uses a utility function to evaluate the benefit from achieving a transmission rate, we interpret the resource allocation problem as a global optimization problem. The solution to this problem is characterized by a new fairness criterion, \e{utility proportional fairness}. We argue that it is an application level performance measure, i.e. the utility that should be shared fairly among users. As a result of our analysis, we obtain congestion control laws at links and sources that are globally stable and provide a utility proportional fair resource allocation in equilibrium. We show that a utility proportional fair resource allocation also ensures utility max-min fairness for all users sharing a single path in the network. As a special case of our framework, we incorporate utility max-min fairness for the entire network. To implement our approach, neither per-flow state at the routers nor explicit feedback beside ECN (Explicit Congestion Notification) from the routers to the end-systems is required.

Description: Wie findet man den optimalen Weg im U-Bahnnetz? Das Problem wird als Graph modelliert und dann eine Breitensuche durchgeführt. Will man Weglängen oder Fahrzeiten mitberücksichtigen, so braucht man den Algorithmus von Dijkstra für gewichtige Graphen. Beim Nachdenken über diese Algorithmen werden auch Fragestellungen der Graphentheorie berührt. In einem zweiten Abschnitt werden methodische Hinweise für den Unterricht in der Sekundarstufe I und II gegeben, insbesondere, wie man Lernende dazu bringen kann, ihre Ideen für Algorithmen präzise zu analysieren und zu Papier zu bringen.

Description: The problem of clustering data can be formulated as a graph partitioning problem. Spectral methods for obtaining optimal solutions have reveceived a lot of attention recently. We describe Perron Cluster Cluster Analysis (PCCA) and, for the first time, establish a connection to spectral graph partitioning. We show that in our approach a clustering can be efficiently computed using a simple linear map of the eigenvector data. To deal with the prevalent problem of noisy and possibly overlapping data we introduce the min Chi indicator which helps in selecting the number of clusters and confirming the existence of a partition of the data. This gives a non-probabilistic alternative to statistical mixture-models. We close with showing favorable results on the analysis of gene expressi on data for two different cancer types.

Description: In this paper, we study the conflict-free assignment of wavelengths to lightpaths in an optical network with the opportunity to place wavelength converters. To benchmark heuristics for the problem, we develop integer programming formulations and study their properties. Moreover, we study the computational performance of the column generation algorithm for solving the linear relaxation of the most promising formulation. In many cases, a non-zero lower bound on the number of required converters is generated this way. For several instances, we in fact prove optimality since the lower bound equals the best known solution value.

Description: Operative planning in gas distribution networks leads to large-scale mixed-integer optimization problems involving a hyperbolic PDE defined on a graph. We consider the NLP obtained under prescribed combinatorial decisions---or as relaxation in a branch and bound framework, addressing in particular the KKT systems arising in primal-dual interior methods. We propose a custom solution algorithm using sparse local projections, based on the KKT systems' structual properties induced by the discretized gas flow equations in combination with the underlying network topology. The numerical efficiency and accuracy of the algorithm are investigated, and detailed computational comparisons with a control space method and with the multifrontal solver MA27 are provided.

Description: The topic of this paper is minimum cost operative planning of pressurized water supply networks over a finite horizon and under reliable demand forecast. Since this is a very hard problem, it is desirable to employ sophisticated mathematical algorithms, which in turn calls for carefully designed models with suitable properties. The paper develops a nonlinear mixed integer model and a nonlinear programming model with favorable properties for gradient-based optimization methods, based on smooth component models for the network elements. In combination with further nonlinear programming techniques (to be reported elsewhere), practically satisfactory near-optimum solutions even for large networks can be generated in acceptable time using standard optimization software on a PC workstation. Such an optimization system is in operation at Berliner Wasserbetriebe.

Description: Im Rahmen von Problemstellungen der kombinatorischen Optimierung können Schülerinnen und Schüler lernen, Algorithmen selber zu entwickeln. Gleichzeitig lernen sie dabei moderne Mathematik in ihren Anwendungen kennen und erleben die Mathematik als lebendige Wissenschaft.

Description: Morse matchings capture the essential structural information of discrete Morse functions. We show that computing optimal Morse matchings is NP-hard and give an integer programming formulation for the problem. Then we present polyhedral results for the corresponding polytope and report on computational results.

Description: In this paper, we study the minimum converter wavelength assignment problem in optical networks. To benchmark the quality of solutions obtained by heuristics, we derive an integer programming formula tion by generalizing the formulation of Mehrotra and Trick (1996) for the vertex coloring problem. To handle the exponential number of variables, we propose a column generation approach. Computational experiments show that the value of the linear relaxation states a good lower bound and can often prove optimality of the best solution generated heuristically.

Description: The parameter contraction degeneracy -- the maximum minimum degree over all minors of a graph -- is a treewidth lower bound and was first defined in (Bodlaender, Koster, Wolle, 2004). In experiments it was shown that this lower bound improves upon other treewidth lower bounds. In this note, we examine some relationships between the contraction degeneracy and connected components of a graph, block s of a graph and the genus of a graph. We also look at chordal graphs, and we study an upper bound on the contraction degeneracy and another lower bound for treewidth. A data structure that can be used for algorithms computing the degeneracy and similar parameters, is also described.

Description: The Maximum Cardinality Search algorithm visits the vertices of a graph in some order, such that at each step, an unvisited vertex that has the largest number of visited neighbors becomes visited. An MCS-ordering of a graph is an ordering of the vertices that can be generated by the Maximum Cardinality Search algorithm. The visited degree of a vertex $v$ in an MCS-ordering is the number of neighbors of $v$ that are before $v$ in the ordering. The visited degree of an MCS-ordering $\psi$ of $G$ is the maximum visited degree over all vertices $v$ in $\psi$. The maximum visited degree over all MCS-orderings of graph $G$ is called its {\em maximum visited degree}. Lucena (2003) showed that the treewidth of a graph $G$ is at least its maximum visited degree. We show that the maximum visited degree is of size $O(\log n)$ for planar graphs, and give examples of planar graphs $G$ with maximum visited degree $k$ with $O(k!)$ vertices, for all $k\in \Bbb{N}$. Given a graph $G$, it is NP-complete to determine if its maximum visited degree is at least $k$, for any fixed $k\geq 7$. Also, this problem does not have a polynomial time approximation algorithm with constant ratio, unless P=NP. Variants of the problem are also shown to be NP-complete. We also propose and experimentally analyses some heuristics for the problem. Several tiebreakers for the MCS algorithm are proposed and evaluated. We also give heuristics that give upper bounds on the value of the maximum visited degree of a graph, which appear to give results close to optimal on many graphs from real life applications.

Description: A new and time efficient model to evaluate the free energy of solvation has been developed. The solvation free energy is separated into an electrostatic term, a hydrogen bond term, and a rest-term, combining both entropic and van der Waals effects. The electrostatic contribution is evaluated with a simplified boundary element method using the partial charges of the MMFF94 force field. The number of hydrogen bonds and the solvent excluded surface area over the surface atoms are used in a linear model to estimate the non-electrostatic contribution. This model is applied to a set of 213 small and mostly organic molecules, yielding an rmsd of 0.87kcal/mol and a correlation with experimental data of r=0.951. The model is applied as a supplementary component of the free energy of binding to estimate binding constants of protein ligand complexes. The intermolecular interaction energy is evaluated by using the MMFF94 force field.

Description: In this paper we describe a new algorithm for multiple semi-flexible superpositioning of drug-sized molecules. The algorithm identifies structural similarities of two or more molecules. When comparing a set of molecules on the basis of their three-dimensional structures, one is faced with two main problems. (1) Molecular structures are not fixed but flexible, i.e., a molecule adopts different forms. To address this problem, we consider a set of conformers per molecule. As conformers we use representatives of conformational ensembles, generated by the program ZIBMol. (2) The degree of similarity may vary considerably among the molecules. This problem is addressed by searching for similar substructures present in arbitrary subsets of the given set of molecules. The algorithm requires to preselect a reference molecule. All molecules are compared to this reference molecule. For this pairwise comparison we use a two-step approach. Clique detection on the correspondence graph of the molecular structures is used to generate start transformations, which are then iteratively improved to compute large common substructures. The results of the pairwise comparisons are efficiently merged using binary matching trees. All common substructures that were found, whether they are common to all or only a few molecules, are ranked according to different criteria, such as number of molecules containing the substructure, size of substructure, and geometric fit. For evaluating the geometric fit, we extend a known scoring function by introducing weights which allow to favor potential pharmacophore points. Despite considering the full atomic information for identifying multiple structural similarities, our algorithm is quite fast. Thus it is well suited as an interactive tool for the exploration of structural similarities of drug-sized molecules.

Description: Molecular dynamics simulations of possible ligands for proteins yield large amounts of data in the form of trajectories which are further processed in order to find metastable conformations. These conformations can then be used for docking between ligand and protein. Around this core computation procedure lots of other data have to be managed. It should also be possible for external users not involved in program development to perform computations. As a paradigm for other fields where a similar constitution of program usage and data processing is found we present a software architecture for data generation, access and management. Requirements for this system include: Ease of use, graphical user interface, persistent storage of data concerning molecules, users, programs, program parameters, metadata, and results. A mere storage in the file system would render a quick overview of data more or less impossible. On the other hand, storing large amounts of binary data in a database doesn't yield any advantage concerning speed of access. Therefore, a hybrid approach combining file system and database is appropriate. The system should be easily extensible by inserting new applications which can be controlled and whose results can be collected and stored. The software system described here consists of different components, the presentation layer (graphical user interface), the business logic, the persistence layer (relational database plus file system), and an interface to the compute cluster (batch system for parallel processing). We will discuss the alternatives and take a closer look at the components.

Description: We propose an approach for transforming the sampling of a molecular conformation distribution into an analytical model based on Hidden Markov Models. The model describes the sampled shape density as a mixture of multivariate unimodal densities. Thus, it delivers an interpretation of the sampled density as a set of typical shapes that appear with different probabilities and are characterized by their geometry, their variability and transition probabilities between the shapes. The gained model is used to identify atom groups of constant shape that are connected by metastable torsion angles. Based on this description an alignment for the original sampling is computed. As it takes into account the different shapes contained in the sampled set, this alignment allows to compute reasonable average shapes and meaningful shape density plots. Furthermore, it enables us to visualize typical conformations.

Description: We present publicly available data sets related to research on wireless networks. The scenarios contain a wide range of data and are detailed in all aspects. To our knowledge, this is the most realistic, comprehensive, and detailed \emph{public} data collection on mobile networking. We indicate example uses of this data collection in applications related tu UMTS.

Description: The \emph{line planning problem} is one of the fundamental problems in strategic planning of public and rail transport. It consists of finding lines and corresponding frequencies in a public transport network such that a given travel demand can be satisfied. There are (at least) two objectives. The transport company wishes to minimize its operating cost; the passengers request short travel times. We propose two new multi-commodity flow models for line planning. Their main features, in comparison to existing models, are that the passenger paths can be freely routed and that the lines are generated dynamically.

Description: The aim of this paper is to give a survey of the known results concerning centrally symmetric polytopes, spheres, and manifolds. We further enumerate nearly neighborly centrally symmetric spheres and centrally symmetric products of spheres with dihedral or cyclic symmetry on few vertices, and we present an infinite series of vertex-transitive nearly neighborly centrally symmetric 3-spheres.

Description: We focus on the role of anisotropic elasticity in the simulation of the load distribution in a human mandible due to a lateral bite on the leftmost premolar. Based on experimental evidence, we adopt ``local''" orthotropy of the elastic properties of the bone tissue. Since the trajectories of anisotropic elasticity are not accessible from Computer Tomographic (CT) data, they will be reconstructed from (i) the organ's geometry and (ii) from coherent structures which can be recognized from the spatial distribution of the CT values. A sensitivity analysis comprising various 3D FE simulations reveals the relevance of elastic anisotropy for the load carrying behavior of a human mandible: Comparison of the load distributions in isotropic and anisotropic simulations indicates that anisotropy seems to ``spare''" the mandible from loading. Moreover, a maximum degree of anisotropy leads to kind of an load minimization of the mandible, expressed by a minimum of different norms of local strain, evaluated throughout the organ. Thus, we may suggest that anisotropy is not only relevant, but also in some sense ``optimal''.

Description: The paper extends affine conjugate Newton methods from convex to nonconvex minimization, with particular emphasis on PDE problems originating from compressible hyperelasticity. Based on well-known schemes from finite dimensional nonlinear optimization, three different algorithmic variants are worked out in a function space setting, which permits an adaptive multilevel finite element implementation. These algorithms are tested on two well-known 3D test problems and a real-life example from surgical operation planning.

Description: We present formulae for the corner points of the multidimensional Hausdorff and Dale Polytopes and show how these results can be used to improve linear programming models for computing e.\,g.\ moments of exit distribution of diffusion processes. Specifically, we compute the mean exit time of twodimensional Brownian motion from the unit square and the unit triangle, as well as higher moments of the exit time of time space Brownian motion from a triangle.

Description: Normal graphs are defined in terms of cross-intersecting set families: a graph is normal if it admits a clique cover $\cal Q$ and a stable set cover $\cal S$ s.t.~every clique in $\cal Q$ intersects every stable set in $\cal S$. Normal graphs can be considered as closure of perfect graphs by means of co-normal products (Körner 1973) and graph entropy (Czisz\'ar et al. 1990). Perfect graphs have been recently characterized as those graphs without odd holes and odd antiholes as induced subgraphs (Strong Perfect Graph Theorem, Chudnovsky et al. 2002). Körner and de Simone observed that $C_5$, $C_7$, and $\overline C_7$ are minimal not normal and conjectured, as generalization of the Strong Perfect Graph Theorem, that every $C_5$, $C_7$, $\overline C_7$- free graph is normal (Normal Graph Conjecture, Körner and de Simone 1999). We prove this conjecture for a first class of graphs that generalize both odd holes and odd antiholes, the circulants, by characterizing all the normal circulants.

Description: It is known that the suspension of a simplicial complex can be realized with only one additional point. Suitable iterations of this construction generate highly symmetric simplicial complexes with a various interesting combinatorial and topological properties. In particular, infinitely many non-PL spheres as well as contactible simplicial complexes with a vertex-transitive group of automorphisms cab be contained in this way.

Description: This paper presents an automatic approach for segmentation of the liver from computer tomography (CT) images based on a 3D statistical shape model. Segmentation of the liver is an important prerequisite in liver surgery planning. One of the major challenges in building a 3D shape model from a training set of segmented instances of an object is the determination of the correspondence between different surfaces. We propose to use a geometric approach that is based on minimizing the distortion of the correspondence mapping between two different surfaces. For the adaption of the shape model to the image data a profile model based on the grey value appearance of the liver and its surrounding tissues in contrast enhanced CT data was developed. The robustness of this method results from a previous nonlinear diffusion filtering of the image data. Special focus is turned to the quantitative evaluation of the segmentation process. Several different error measures are discussed and implemented in a study involving more than 30 livers.

Description: Mixed integer programs are commonly solved with linear programming based branch-and-bound algorithms. The success of the algorithm strongly depends on the strategy used to select the variable to branch on. We present a new generalization called {\sl reliability branching} of today's state-of-the-art {\sl strong branching} and {\sl pseudocost branching} strategies for linear programming based branch-and-bound algorithms. After reviewing commonly used branching strategies and performing extensive computational studies we compare different parameter settings and show the superiority of our proposed newstrategy.

Description: This article proposes a Lagrangean relaxation approach to solve integrated duty and vehicle scheduling problems arising in public transport. The approach is based on the proximal bundle method for the solution of concave decomposable functions, which is adapted for the approximate evaluation of the vehicle and duty scheduling components. The primal and dual information generated by the bundle method is used to guide a branch-and-bound type algorithm. Computational results for large-scale real-world integrated vehicle and duty scheduling problems with up to 1,500 timetabled trips are reported. Compared with the results of a classical sequential approach and with reference solutions, integrated scheduling offers remarkable potentials in savings and drivers' satisfaction.

Description: Structural mechanics simulation of bony organs is of general medical and biomechanical interest, because of the interdependence of the inner architecture of bone and its functional loading already stated by Wolff in 1892. This work is part of a detailed research project concerning the human mandible. By adaptive finite element techniques, stress/strain profiles occurring in the bony structure under biting were simulated. Estimates of the discretization errors, local grid refinement, and multilevel techniques guarantee the reliability and efficiency of the method. In general, our simulation requires a representation of the organ's geometry, an appropriate material description, and the load case due to teeth, muscle, or joint forces. In this paper, we want to focus on the influence of the masticatory system. Our goal is to capture the physiological situation as far as possible. By means of visualization techniques developed by the group, we are able to extract individual muscle fibres from computed tomography data. By a special algorithm, the fibres are expanded to fanlike (esp. for the musc. temporalis) coherent vector fields similar to the anatomical reality. The activity of the fibres can be adapted according to compartmentalisation of the muscles as measured by electromyological experiments. A refined sensitivity analysis proved remarkable impact of the presented approach on the simulation results.

Description: Operative planning in gas networks with prescribed binary decisions yields large scale nonlinear programs defined on graphs. We study the structure of the KKT systems arising in interior methods and present a customized direct solution algorithm. Computational results indicate that the algorithm is suitable for optimization in small and medium-sized gas networks.

Description: Der Kooperative Bibliotheksverbund Berlin-Brandenburg (KOBV) verzichtet auf eine einheitliche zentrale Verbunddatenbank zugunsten einer dezentralen, verteilten Struktur. In dieser Architektur erhält die Art der Indexierung der angesprochenen Online-Kataloge eine besondere Bedeutung. So werden sowohl Bibliotheksmitarbeiter als auch Bibliotheksbenutzer immer wieder mit der Recherche in fremden Katalogen konfrontiert, in denen unterschiedliche Indexierungsverfahren realisiert sein können. Ein abgestimmtes Indexierungskonzept verfolgt zwei grundsätzliche Ziele. Einerseits soll durch eine vereinheitlichte Indexierung die Qualität und Zuverlässigkeit der Rechercheergebnisse in der parallelen Suche in mehreren Katalogen über die KOBV-Suchmaschine erhöht werden. Gleichzeitig soll durch eine vereinheitlichte Indexierung die Akzeptanz von Suchen in entfernten Katalogen prinzipiell gesteigert und damit die Bedingungen für die gegenseitige Übernahme von Titeldaten erleichtert werden. Für die Indexierung muss zunächst die Art und der Umfang der im OPAC aufzubauenden Indices festgelegt werden. Aus Sicht des Nutzers entspricht diese Definition den möglichen Sucheinstiegen. Hat man dann entschieden, welche Indexterme aus welchen Feldern in die jeweiligen Indices einfließen sollen, muss bestimmt werden, nach welchen Regeln die Terme behandelt werden. Hier stellt sich insbesondere das Problem der Sonderzeichen wie Bindestriche, Apostrophe und Punkte oder Ziffern in Zeichenketten. Das vorliegende Konzept entstand in Zusammenarbeit der großen Universitätsbibliotheken in Berlin (der Freien Universität, der Humboldt-Universität, der Technischen Universität, der Universität der Künste) mit der KOBV-Verbundzentrale am ZIB.

Description: We investigate a special class of quadratic Hamiltonians on $so(4)$ and $so(3,1)$ and describe Hamiltonians that have additional polynomial integrals. One of the main results is a new integrable case with an integral of sixth degree.

Description: We present a graph theoretical model for scheduling trains on a single unidirectional track between two stations. The set of departures of all possible train types at all possible (discrete) points of time is turned into an undirected graph $\Gneu$ by joining two nodes if the corresponding departures are in conflict. This graph $\Gneu$ has no odd antiholes and no $k$-holes for any integer $k\geq 5$. In particular, any finite, node induced subgraph of $\Gneu$ is perfect. For any integer $r\geq 2$ we construct minimal headways for $r$ train types so that the resulting graph $\Gneu$ has $2r$-antiholes and $4$-holes at the same time. Hence, $\Gneu$ is neither a chordal graph nor the complement of a chordal graph, in general. At the end we analyse the maximal cliques in $G$.

Description: Unnecessarily conservative behavior of standard process control techniques can be avoided by stochastic programming models when the distribution of random disturbances is known. In an earlier study we have investigated such an approach for tank level constraints of a distillation process. Here we address techniques that have accelerated the numerical solution of the large and expensive stochastic programs by a factor of six, and then present a refined optimization model for the same application.

Description: We investigate the impact of hop-limited routing paths on the total cost of a telecommunication network. For different survivability settings (dedicated protection, link and path restoration), the optimal network cost without restrictions on the admissible path set is compared to the results obtained with two strategies to impose hop limits on routing paths. In a thorough computational study on optimal solutions for nine real-world based problem instances, we show that hop limits should be avoided if the technology allows it and network cost is a major planning issue. In this case, column generation should be employed to deal with all routing paths. If hop-limits are required, these should be defined for each demand individually and as large as possible.

Description: Under high load, the automated dispatching of service vehicles for the German Automobile Association (ADAC) must reoptimize a dispatch for 100--150 vehicles and 400 requests in about ten seconds to near optimality. In the presence of service contractors, this can be achieved by the column generation algorithm ZIBDIP. In metropolitan areas, however, service contractors cannot be dispatched automatically because they may decline. The problem: a model without contractors yields larger optimality gaps within ten seconds. One way-out are simplified reoptimization models. These compute a short-term dispatch containing only some of the requests: unknown future requests will influence future service anyway. The simpler the models the better the gaps, but also the larger the model error. What is more significant: reoptimization gap or reoptimization model error? We answer this question in simulations on real-world ADAC data: only the new model ZIBDIP{\footnotesize dummy} can keep up with ZIBDIP.

Description: Edge contraction is shown to be a useful mechanism to improve lower bound heuristics for treewidth. A successful lower bound for treewidth is the degeneracy: the maximum over all subgraphs of the minimum degree. The degeneracy is polynomial time computable. We introduce the notion of contraction degeneracy: the maximum over all minors of the minimum degree. We show that the contraction degeneracy problem is NP-complete, even for bipartite graphs, but for fixed $k$, it is polynomial time decidable if a given graph $G$ has contraction degeneracy at least $k$. Heuristics for computing the contraction degeneracy are proposed and evaluated. It is shown that these can lead in practice to considerable improvements of the lower bound for treewidth, but can perform arbitrarily bad on some examples. A study is also made for the combination of contraction with Lucena's lower bound based on Maximum Cardinality Search (Lucena, 2003). Finally, heuristics for the treewidth are proposed and! evaluated that combine contraction with a treewidth lower bound technique by Clautiaux et al (2003).

Description: \documentclass[12pt]{article} \usepackage{german} \parindent=0pt \begin{document} Der Kooperative Bibliotheksverbund Berlin-Brandenburg (KOBV) hat in den Jahren 2001 bis 2003 im Rahmen des Entwicklungsprojektes ''KOBV-Informationsportal`` ein regionales Portal aufgebaut, in dem integrierte Informationsdienste fr die regionalen Bibliotheken zur Verfügung gestellt werden. Das ''KOBV-Portal - Digitale Bibliothek Berlin-Brandenburg`` wurde im Dezember 2003 in Betrieb genommen. Das KOBV-Portal bietet in seiner ersten Ausbaustufe den Nachweis über die in den großen Bibliotheken lizenzierten Ressourcen und elektronischen Zeitschriften, zudem die nahtlose Navigation mittels des Reference-Linking-Werkzeuges SFX zu verschiedenen Diensten wie Fernleihe, Subito und freien Volltexten im Internet sowie zu frei zugänglichen elektronischen Zeitschriften. Realisiert wurden ferner die Remote-Authentifizierung, mit der sich ein Nutzer, der online eine Fernleih-Bestellung aufgeben möchte, über das Internet in seiner Heimatbibliothek authentifizieren kann. Des weiteren ist der Zugriff auf lizenzierte Bestände im Campus einer Hochschule mittels IP-Checking möglich. Als weiteren wesentlichen Bestandteil des KOBV-Portals hat die KOBV-Zentrale mit den Bibliotheken einen Workflow für ein Metadata-Sharing abgestimmt und für die Adaption und Normalisierung lokaler Metadaten aus lokalen Bibliothekssystemen und -Portalen den KOBV-Metadaten-Austausch-Parser (KMA-Parser) entwickelt. Damit Bibliotheken, deren Metadaten bislang lediglich in unstrukturierter Form vorliegen, strukturierte Metadaten anlegen, liefern und nachnutzen können, hat die KOBV-Zentrale das mit einer Web-Katalogisierungsschnittstelle ausgestattete ''Metadata-Tool`` entwickelt. Die für das Metadata-Sharing entwickelten Komponenten und Module sollen den Bibliotheken die Mehrfacherfassung ersparen und ihnen die Möglichkeit der wechselseitigen Nachnutzung der Metadaten eröffnen. Der vorliegende Projekt-Abschlussbericht gibt einen Überblick über die während der Projektlaufzeit realisierten Dienste des KOBV-Portals. \end{document}

Description: Kürzeste Wege tauchen fast überall im Alltag auf. Daher eignet sich dieses Optimierungsproblem gut für den Unterricht. Modellierung und heuristische Vorgehensweisen werden geübt, um schließlich die klassischen kürzesten Wege-Algorithmen selbst zu erfinden. In diesem Artikel werden die Inhalte vorgestellt und konkrete Hinweise zum Unterricht in der Schule gegeben.

Description: A primal interior point method for control constrained optimal control problems with PDE constraints is considered. Pointwise elimination of the control leads to a homotopy in the remaining state and dual variables, which is addressed by a short step pathfollowing method. The algorithm is applied to the continuous, infinite dimensional problem, where discretization is performed only in the innermost loop when solving linear equations. The a priori elimination of the least regular control permits to obtain the required accuracy with comparable coarse meshes. Convergence of the method and discretization errors are studied, and the method is illustrated at two numerical examples.

Description: In this article, strategical infrastructure planning problems in the design of large-scale telecommunication networks are discussed based on experiences from three projects with industrial partners: The access network planning of the German Gigabit-Wissenschaftsnetz (G-WiN) for DFN (Verein zur Förderung eines Deutschen Forschungsnetzes e.V.), the mobile network switching center location planning project for E-Plus Mobilfunk, and the fixed network switching center location planning project for TELEKOM AUSTRIA. We introduce a mathematical model for a hierarchical multi-commodity capacitated facility location problem, present adaptions of this basic model to the specific requirements within the different projects and discuss the individual peculiarities and model decisions made. Eventually, we present and discuss computational results of three associated case studies, illustrating '"how we did the job`` with mathematical methods.

Description: Every lower bound for treewidth can be extended by taking the maximum of the lower bound over all subgraphs or minors. This extension is shown to be a very vital idea for improving treewidth lower bounds. In this paper, we investigate a total of nine graph parameters, providing lower bounds for treewidth. The parameters have in common that they all are the vertex-degree of some vertex in a subgra ph or minor of the input graph. We show relations between these graph parameters and study their computational complexity. To allow a practical comparison of the bounds, we developed heuristic algorithms for those parameters that are NP-hard to compute. Computational experiments show that combining the treewidth lower bounds with minors can considerably improve the lower bounds.

Description: The paper addresses primal interior point method for state constrained PDE optimal control problems. By a Lavrentiev regularization, the state constraint is transformed to a mixed control-state constraint with bounded Lagrange multiplier. Existence and convergence of the central path are established, and linear convergence of a short-step pathfollowing method is shown. The behaviour of the regularizations are demonstrated by numerical examples.

Description: In [7,8,12] homogenization techniques are applied to derive an anisotropic variant of the bio-heat transfer equation as asymptotic result of boundary value problems providing a microscopic description for microvascular tissue. In view of a future application on treatment planning in hyperthermia, we investigate here the homogenization limit for a coupling model, which takes additionally into account the influence of convective heat transfer in medium size blood vessels. This leads to second order elliptic boundary value problems with nonlocal boundary conditions on parts of the boundary. Moreover, we present asymptotic estimates for first order correctors.

Description: Our main result is that every $n$-dimensional polytope can be described by at most $2n-1$ polynomial inequalities and, moreover, these polynomials can explicitly be constructed. For an $n$-dimensional pointed polyhedral cone we prove the bound $2n-2$ and for arbitrary polyhedra we get a constructible representation by $2n$ polynomial inequalities.

Description: Das KOBV-Metadaten-Schema ist von der KOBV-Zentrale entwickelt worden, um Ressourcen im Sinn von Informationskollektionen wie Datenbanken oder Fachportale zu beschreiben. Es ist ein wichtiger Bestandteil des KOBV-Portals, das die in der Region verf"ugbaren Ressourcen nachweist. Das KOBV-Metadaten-Schema dient den Bibliotheken zur Handreichung, um dem KOBV-Portal die Ressourcen mit den standardisierten und individuellen Angaben zu melden, so dass die Ressourcebeschreibungen einem austauschbaren Format entsprechen. Auf diese Weise k"onnen Ressourcebeschreibungen von anderen Bibliotheken mitgenutzt werden und ein Metadata-Sharing in der Region Berlin-Brandenburg praktiziert werden, um in diesem Bereich doppelte Arbeiten zu sparen.

Description: One important step in the fabrication of silicon-based integrated circuits is the creation of semiconducting areas by diffusion of dopant impurities into silicon. Complex models have been developed to investigate the redistribution of dopants and point defects. In general, numerical analysis of the resulting PDEs is the central tool to assess the modelling process. We present an adaptive approach which is able to judge the quality of the numerical approximation and which provides an automatic mesh improvement. Using linearly implicit methods in time and multilevel finite elements in space, we are able to integrate efficiently the arising reaction-drift-diffusion equations with high accuracy. Two different diffusion processes of practical interest are simulated.

Description: Uncoupling-coupling Monte Carlo (UCMC) combines uncoupling techniques for finite Markov chains with Markov chain Monte Carlo methodology. By determining almost invariant sets of the associated Markov operator, the Monte Carlo sampling splits by a hierarchical annealing process into the essential regions of the state space; therefore UCMC aims at avoiding the typical metastable behavior of Monte Carlo techniques. From the viewpoint of Monte Carlo, a slowly converging long-time Markov chain is replaced by a limited number of rapidly mixing short-time ones. The correct weighting factors for the various Markov chains are obtained via a coupling matrix, that connects the samplings from the different almost invariant sets. The underlying mathematical structure of this approach is given by a general examination of the uncoupling-coupling procedure. Furthermore, the overall algorithmic scheme of UCMC is applied to the $n$-pentane molecule, a well-known example from molecular dynamics.

Description: The traveling repairman problem (TRP) is a variant of the famous traveling salesman problem (TSP). The objective for the TRP is to minimize the latency, that is the the weighted sum of completion times of the cities, where the completion time of a city is defined to be the time in the tour before the city is reached. In the online traveling repairman problem (OLTRP) requests for visits to cities (points in a metric space) arrive online while the repairman is traveling. We analyze the performance of algorithms using competitive analysis, where the cost of an online algorithm is compared to that of an optimal offline algorithm. An optimal offline algorithm knows the entire request sequence in advance and can serve it with minimum cost. Recently, Feuerstein and Stougie presented a $9$-competitive algorithm for the OLTRP on the real line. In this paper we show how to use techniques from online-scheduling to obtain an $8$-competitive deterministic algorithm which works for any metric space. We also present a randomized algorithm which has a competitive ratio of $\frac{4}{\ln 2}\approx 5.7708$ against an oblivious adversary. All of our results also hold for the ``dial-a-ride'' generalization of the OLTRP, where objects have to be picked up and delivered by a server.

Description: In the online traveling salesman problem requests for visits to cities (points in a metric space) arrive online while the salesman is traveling. The salesman moves at no more than unit speed and starts and ends his work at a designated origin. The objective is to find a routing for the salesman which finishes as early as possible. Performance of algorithms is measured through their competitive ratio, comparing the outcome of the algorithms with that of an adversary who provides the problem instance and therefore is able to achieve the optimal offline solution. Objections against such omnipotent adversaries have lead us to devise an adversary that is in a natural way, in the context of routing problems, more restricted in power. For the exposition we consider the online traveling salesman problem on the metric space given by the non-negative part of the real line. We show that a very natural strategy is~$3/2$-competitive against the conventional adversary, which matches the lower bound on competitive ratios achievable for algorithms for this problem. Against the more ``\emph{fair adversary}'', that we propose, we show that there exists an algorithm with competitive ratio $\frac{1+\sqrt{17}}{4}\approx 1.28$ and provide a matching lower bound. We also show competitiveness results for a special class of algorithms (called zealous algorithms) that do not allow waiting time for the server as long as there are requests unserved.

Description: Regional hyperthermia, a clinical cancer therapy, is the main topic of the Sonderforschungsbereich Hyperthermia: Scientific Methods and Clinical Applications'' at Berlin. In recent years, technological improvements towards a better concentration of heat to the desired target region have been achieved. These include a rather sophisticated integrated software environment for therapy planning and a new hyperthermia applicator. In a next step, a detailed closed loop monitoring of the actual treatment is to be developed. For this purpose the hyperthermia applicator is combined with an MRI system, which will allow to check the positioning of the patients and to measure individual blood perfusion as well as the 3D temperature distribution. The measurements will then be employed for an on-line control of the whole treatment. In this intended setting, new fast feedback control algorithms will come into play.

Description: In diesem Artikel wird der Status des Projekts Kooperativer Bibliotheksverbund Berlin-Brandenburg beschrieben, der im November 1999 mit der KOBV-Suchmaschine seinen produktiven Betrieb aufgenommen hat. Die Recherchemöglichkeiten im WWW werden erläutert, Zugriffszahlen genannt und Entwicklungsperspektiven skizziert. Dieser Bericht entspricht der schriftlichen Fassung eines gleichnamigen Vortrages, der auf dem 1. Gemeinsamen Kongreß der Bundesvereinigung Deutscher Bibliotheksverbände e.V. und der Deutschen Gesellschaft für Informationswissenschaft und Informationspraxis e.V. Information und Öffentlichkeit gehalten wurde, der vom 20. bis 23. März 2000 in Leipzig stattfand.

Description: In this paper for the $M(n)/M(n)/s+GI$ system, i.e.\ for a $s$-server queueing system where the calls in the queue may leave the system due to impatience, we present new asymptotic results for the intensities of calls leaving the system due to impatience and a Markovian system approximation where these results are applied. Furthermore, we present a new proof for the formulae of the conditional density of the virtual waiting time distributions, recently given by Movaghar for the less general $M(n)/M/s+GI$ system. Also we obtain new explicit expressions for refined virtual waiting time characteristics as a byproduct.

Description: Several practical instances of network design problems require the network to satisfy multiple constraints. In this paper, we address the \emph{Budget Constrained Connected Median Problem}: We are given an undirected graph $G = (V,E)$ with two different edge-weight functions $c$ (modeling the construction or communication cost) and $d$ (modeling the service distance), and a bound~$B$ on the total service distance. The goal is to find a subtree~$T$ of $G$ with minimum $c$-cost $c(T)$ subject to the constraint that the sum of the service distances of all the remaining nodes $v \in V\setminus T$ to their closest neighbor in~$T$ does not exceed the specified budget~$B$. This problem has applications in optical network design and the efficient maintenance of distributed databases. We formulate this problem as bicriteria network design problem, and present bicriteria approximation algorithms. We also prove lower bounds on the approximability of the problem that demonstrate that our performance ratios are close to best possible

Description: Network loading problems occur in the design of telecommunication networks, in many different settings. The polyhedral structure of this problem is important in developing solution methods for the problem. In this paper we investigate the polytope of the problem restricted to one edge of the network (the edge capacity problem). We describe classes of strong valid inequalities for the edge capacity polytope, and we derive conditions under which these constraints define facets. As the edge capacity problem is a relaxation of the network loading problem, their polytopes are intimately related. We, therefore, also give conditions under which the inequalities of the edge capacity polytope define facets of the network loading polytope. Furthermore, some structural properties are derived, such as the relation of the edge capacity polytope to the knapsack polytope. We conclude the theoretical part of this paper with some lifting theorems, where we show that this problem is polynomially solvable for most of our classes of valid inequalities. In a computational study the quality of the constraints is investigated. Here, we show that the valid inequalities of the edge capacity polytope are not only important for solving the edge capacity problem, but also for the network loading problem, showing that the edge capacity problem is an important subproblem.

Description: Die Entwicklung einer bibliothekarischen Suchmaschine ist das technisch-organisatorische Herztück des Kooperativen Bibliotheksverbundes Berlin-Brandenburg (KOBV). Auf dem Wege über diese Innovation verfolgen die Länder Berlin und Brandenburg und ihre Bibliotheken das Ziel, ihr Bibliothekswesen zu erneuern und zu reorganisieren. Die Entwicklung der Suchmaschine ist für die Partner im KOBV-Projekt kein Selbstzweck, sondern nur Mittel zum Zweck - insbesondere, um die heterogene Welt der in Berlin und in Brandenburg eingesetzten integrierten Bibliotheksinformationssysteme harmonisch miteinender zu verbinden. Mit der KOBV-Suchmaschine sind informationstechnische Sichtweisen und Methoden entstanden, die sich potentiell auch auf die überregionale Arbeit des KOBV auswirken können und in Kooperation mit den Bibliotheksverbänden auf die Zusammenarbeit der Verbünde insgesamt. Der Artikel konzentriert sich am Beispiel der KOBV-Such¡ma¡schine auch auf diesen Aspekt. Auf die Bibliotheken kommen mit dem Internet und dem World Wide Web für sie neuartige Medien, Mittel und Aufgaben zu, in erster Linie aus dem Bereich der Wissenschaften und der wissenschaftlichen Fachgesellschaften. Die Herausforderung besteht darin, die neuen elektronischen Informationen und Angebote zu integrieren. Das Stichwort hierzu lautet digitale Bibliothek bzw. virtuelle Fachbibliothek. Auch zu der Diskussion um diese aktuelle Entwicklung will der Artikel einen Beitrag leisten.

Description: The improvement of simulations of QCD with dynamical Wilson fermions by combining the Hybrid Monte Carlo algorithm with parallel tempering is studied on $10^4$ and $12^4$ lattices. As an indicator for decorrelation the topological charge is used.

Description: In this paper we describe the results of a computational study towards the (re)optimization of signaling transfer points (STPs) in telecommunication networks. The best performance of an STP is achieved whenever the traffic load is evenly distributed among the internal components. Due to the continuously changing traffic pattern, the load of the components has to be re-optimized on a regular basis. Besides the balancing objective also the number of rearrangements have to be taken into account. In this paper we present two alternative formulations to deal with both requirements. Computational results show that for both formulations (near) optimal solutions can be obtained within reasonable time limits.

Description: The structures and interaction energies of guanine and uracil quartets have been determined by B3LYP hybrid density functional calculations. The total interaction energy $\Delta$E$^{T}$ of the $\it{C}$$_{4h}$-symmetric guanine quartet consisting of Hoogsteen type base pairs with two hydrogen bonds between two neighbour bases is -66.07 kcal/mol at the highest level. The uracil quartet with C6-H6...O4 interactions between the individual bases has only a small interaction energy of -20.92 kcal/mol and the interaction energy of -24.63 kcal/mol for the alternative structure with N3-H3...O4 hydrogen bonds is only slightly more negative. Cooperative effects contribute between 10 and 25 \% to all interaction energies. Complexes of metal ions with G-quartets can be classified into different structure types. The one with Ca$^{2+}$ in the central cavity adopts a $\it{C}$$_{4h}$-symmetric structure with coplanar bases, whereas the energies of the planar and non-planar Na$^{+}$ complexes are almost identical. The small ions Li$^{+}$, Be$^{2+}$, Cu$^{+}$ and Zn$^{2+}$ prefer a non-planar $\it{S}$$_{4}$-symmetric structure. The lack of co-planarity prevents probably a stacking of these base quartets. The central cavity is too small for K$^{+}$ ions and therefore this ion favours in contrast to all other investigated ions a $\it{C}$$_{4}$-symmetric complex, which is 4.73 kcal/mol more stable than the $\it{C}$$_{4h}$-symmetric one. The distance 1.665 {\AA} between K$^{+}$ and the root mean squares plane of the guanine bases is approximately half of the distance between two stacked G-quartets. The total interaction energy of alkaline earth ion complexes exceeds the ones with alkali ions. Within both groups of ions the interaction energy decreases with an increasing row position in the periodic table. The B3LYP and BLYP methods lead to similar structures and energies. Both methods are suitable for hydrogen-bonded biological systems. Compared with the before mentioned methods the HCTH functional leads to longer hydrogen bonds and different relative energies for two U-quartets. Finally we calculated also structures and relative energies with the MMFF94 forcefield. Contrary to all DFT methods, MMFF94 predicts bifurcated C-H...O contacts in the uracil quartet. In the G-quartet the MMFF94 hydrogen bond distances N2-H22...N7 are shorter than the DFT distances, whereas the N1-H1...O6 distances are longer.

Description: Das vorliegende Skript bietet eine Einf{ü}hrung in die Graphentheorie und graphentheoretische Algorithmen. Im zweiten Kapitel werden Grundbegriffe der Graphentheorie vorgestellt. Das dritte Kapitel besch{ä}ftigt sich mit der Existenz von Wegen in Graphen. Hier wird auch die L{ö}suung des ber{ü}hmten K{ö}nigsberger Br{ü}ckenproblems aufgezeigt und der Satz von Euler bewiesen. Im vierten Kapitel wird gezeigt, wie man auf einfache Weise die Zusammenhangskomponenten eines Graphen bestimmen kann. Im Kapitel sechs wird dann sp{ä}ter mit der Tiefensuche ein Verfahren vorgestellt, das schneller arbeitet und mit dessen Hilfe man noch mehr Informationen {ü}ber die Struktur eines Graphen gewinnen kann. In den folgenden Kapiteln werden Algorithmen vorgestellt, um minimale aufspannenden B{ä}ume, k{ü}rzeste Wege und maximale Fl{ü}sse in Graphen zu bestimmen. Am Ende des Skripts wird ein kurzer Einblick in die planaren Graphen und Graphhomomorphismen geboten.

Description: Pyridinochelin, a novel catecholate type siderophore, has been designed on the basis of the active analog enterobactin. Growth promotion tests indicate that this synthetic siderophore feeds various pathogenic bacteria effectively with iron even though it lacks one catecholate group compared to enterobactin. The superposition of the siderophore structures suggests that the structure of the skeleton connecting the catecholate groups might be an important factor for the iron transport.

Description: Dynamical process simulation of complex real-life problems often requires the use of modern algorithms, which automatically adapt both the time and space discretization in order to get error-controlled approximations of the solution. In this paper, a combination of linearly implicit time integrators of Rosenbrock type and adaptive multilevel finite elements based on a posteriori error estimates is presented. This approach has proven to work quite satisfactorily for a wide range of challenging practical problems. We show the performance of our adaptive method for two applications that arise in the study of flame balls and brine transport in porous media.

Description: The statistical behavior of deterministic and stochastic dynamical systems may be described using transfer operators, which generalize the notion of Frobenius Perron and Koopman operators. Since numerical techniques to analyze dynamical systems based on eigenvalues problems for the corresponding transfer operator have emerged, bounds on its essential spectral radius became of interest. This article shows that they are also of great theoretical interest. We give an analytical representation of the essential spectral radius in $L^{1}\!(\mu)$, which then is exploited to analyze the asymptotical properties of transfer operators by combining results from functional analysis, Markov operators and Markov chain theory. In particular, it is shown, that an essential spectral radius less than $1$, constrictiveness and some weak form'' of the so--called Doeblin condition are equivalent. Finally, we apply the results to study three main problem classes: deterministic systems, stochastically perturbed deterministic systems and stochastic systems.

Description: We focus on two new types of extremal graphs with respect to perfectness: critically and anticritically perfect graphs that lose their perfectness by simply deleting and adding an arbitrary edge, respectively. We present examples and study properties in order to compare critically and anticritically perfect graphs with minimally imperfect graphs, another type of extremal graphs with respect to perfectness. We discuss two attempts to characterize the classes of all critically and anticritically perfect graphs and give a brief overview on classes of perfect graphs which contain critically or anticritically perfect graphs.

Description: A path following algorithm for linear complementarity problems is presented. Given a point $z$ that approximates a point $z(\tau)$ on the central path with complementarity gap $\tau$, one determines a parameter $\theta\in (0,1)$ so that this point satisfies the hypothesis of the affine invariant Kantorovich Theorem for the equation defining $z((1-\theta)\tau)$. It is shown that $\theta$ is bounded below by a multiple of $n^{-1/2}$, where $n$ is the dimension of the problem. Since the hypothesis of of the Kantorovich Theorem is satisfied the sequence generated by Newton's method, or by the simplified Newton method, will converge to $z((1-\theta)\tau)$. We show that the number of steps required to obtain an acceptable approximation of $z((1-\theta)\tau)$ is bounded above by a number independent of $n$. Therefore the algorithm has $O(\sqrt{n}L)$-iteration complexity. The parameters of the algorithm can be determined in such a way that only one Newton step is needed each time the complementarity gap is decreased.

Description: The polynomial differential system modelling the behavior of a chemical reaction is given by graphtheoretic structures. The concepts from toric geometry are applied to study the steady states and stable steady states. Deformed toric varieties give some insight and enable graph theoretic interpretations. The importance of the circuits in the directed graph are emphazised. The counting of positive solutions of a sparse polynomial system by B.\ Sturmfels is generalized to the counting of stable positive solutions in case of a polynomial differential equation. The generalization is based on a method by sparse resultants to detect whether a system may have a Hopf bifurcation. Special examples from chemistry are used to illustrate the theoretical results.

Description: The increasing demand for distributed solutions in computing technology does not stop when it comes to visualization techniques. However, the capabilities of todays applications to perform remote rendering are limited by historical design legacys. Especially the popular X11 protokoll, which has been proven to be extremely flexible and usefull for remote 2D graphics applications, breaks down for the case of remote 3D rendering. In this white paper, we give a short overview of generic remote rendering technologies available today, and compare their performance to the recently released vizserver by SGI: a network extension to the SGI OpenGL rendering engines.

Description: This book offers a self-contained introduction to the field of semidefinite programming, its applications in combinatorial optimization, and its computational methods. We equip the reader with the basic results from linear algebra on positive semidefinite matrices and the cone spanned by them. Starting from linear programming, we introduce semidefinite programs and discuss the associated duality theory. We then turn to semidefinite relaxations of combinatorial optimization and illustrate their interrelation. In the second half we deal with computational methods for solving semidefinite programs. First, the interior point approach, its iteration complexity, and implementational issues are discussed. Next, we explain in great detail the spectral bundle method, which is particularly suited for large scale semidefinite programming. One of the most successful techniques in integer linear programming is the cutting plane approach which improves an initial relaxation by adding violated inequalities. We explore possibilities to combine the two solution methods with the cutting plane approach in order to strengthen semidefinite relaxations of combinatorial optimization problems.

Description: \\{\bf Zusammenfassung:} Kostenmodelle dienen der Ermittlung von Programmlaufzeiten, zum Vergleich der Effizienz von Algorithmen und zur Analyse des Verhaltens von Speicherhierarchien. Ein neuartiges Kostenmodell ist das Latency-of-Data-Access (LDA) Modell, das mehrere hierarchische Speicherebenen mit unterschiedlichen Latenzzeiten berü{}cksichtigt. In dieser Diplomarbeit wird ein Simulator fü{}r Speicherhierarchien prä{}sentiert, der die Berechnung von Programmausfü{}hrungszeiten nach dem LDA-Modell erlaubt. Mit Hilfe des Simulators wird die These geprü{}ft, da\ss{} mit diesem Modell die Ausfü{}hrungszeit eines Programms adä{}quat abgeschä{}tzt werden kann. Mit dem Simulator ist es erstmals praktikabel mö{}glich, Programmausfü{}hrungszeiten nach dem LDA-Modell zu bestimmen. Der Simulator kann fü{}r Systeme mit unterschiedlichen Speicherarchitekturen konfiguriert werden und unterstü{}tzt Mehrprozessorsysteme mit gemeinsamem Speicher (SMP-Systeme) mit verschiedenen Kohä{}renzprotokollen. Der Simulator kann mit den Ergebnissen von Microbenchmarks konfiguriert werden, die die Architekturparameter einer Speicherhierarchie messen. Die Ergebnisse bestä{}tigen die These nicht nur fü{}r Einzelprozessorsysteme, sondern auch fü{}r SMP-Systeme, wo gleichzeitig interagierende Prozessoren gegenseitig ihre Zugriffssequenz auf Zwischenspeicher beeinflussen. Zusä{}tzlich wurde eine neue Einsatzmö{}glichkeit des LDA-Modells entwickelt, um die Ausfü{}hrungszeit von Programmteilen zu bestimmen. Einzelne Zugriffskosten kö{}nnen einem mehrerer parallel laufender Modelle zugeordnet werden. Dadurch kö{}nnen Kosten, die Zugriffe auf einzelne Speicherbereiche verursachen, separat bestimmt werden. Diese Profiling-Technik erlaubt Optimierungen an Datenstrukturen und Speicherzugriffsmustern durch prä{}zise und gezielte Informationsproduktion.Cost models are used to determine the execution time of programs, to compare the efficiency of algorithms, and to analyse the behaviour of memory hierarchies. The Latency-of-Data-Access (LDA) model that takes into account multiple hierarchical memory levels with different latencies, is a newly proposed, innovative cost model. In this diploma-thesis, a simulator for memory hierarchies is presented that allows the calculation of execution times using the LDA-model. The simulator is used to prove the claim that the execution time of a program can be accurately estimated with the LDA-model. With the simulator, it is for the first time possible to determine the execution time of programs with this model in a practical way. The simulator can be configured for systems with various cache architectures and supports shared memory (SMP) multiprocessor systems with different cache coherence protocols. The simulator can be configured with the results from microbenchmarks which measure the architectural properties of a memory hierarchy. The results confirm the claim not only for single processor systems, but also for SMP systems, where concurrently interacting processors influence each others cache access sequence. Additionally, a new field of usage of the LDA-model was developed to determine execution times of program parts. Single access costs can be assigned to one of several parallel running models. As an example the costs of accesses to different memory areas can be split and determined separately. This profiling technique allows to optimise data structures and memory access patterns of sequential and parallel SMP programs by precise production of information.

Description: \texttt{SBmethod}, Version 1.1, is an implementation of the spectral bundle method for eigenvalue optimization problems of the form \begin{displaymath} \min_{y\in \mathbf{R}^m}\;\; a\;\lambda_{\max}(C-\sum_{i=1}^{m} A_i y_i)+b^Ty. \end{displaymath} The design variables $y_i$ may be sign constrained, $C$ and and $A_i$ are given real symmetric matrices, $b\in\mathbf{R}^m$ allows to specify a linear cost term, and $a〉0$ is a constant multiplier for the maximum eigenvalue function $\lambda_{\max}(\cdot)$. The code is intended for large scale problems and allows to exploit structural properties of the matrices such as sparsity and low rank structure. The manual contains instructions for installation and use of the program. It describes in detail input format, options, and output. The meaning of the variables and parameters is made precise by relating them to a mathematical description of the algorithm in pseudocode.

Description: In this paper we introduce a generalization of stable sets: stable multi-sets. A stable multi-set is an assignment of integers to the vertices of a graph, such that specified bounds on vertices and edges are not exceeded. In case all vertex and edge bounds equal one, stable multi-sets are equivalent to stable sets. For the stable multi-set problem, we derive reduction rules and study the associated polytope. We state necessary and sufficient conditions for the extreme points of the linear relaxation to be integer. These conditions generalize the conditions for the stable set polytope. Moreover, the classes of odd cycle and clique inequalities for stable sets are generalized to stable multi-sets and conditions for them to be facet defining are determined. The study of stable multi-sets is initiated by optimization problems in the field of telecommunication networks. Stable multi-sets emerge as an important substructure in the design of optical networks.

Description: In this paper we present the {\em SteinLib}, a library of data sets for the Steiner tree problem in graphs. This library extends former libraries on Steiner tree problems by many new interesting and difficult instances, most of them arising from real-world applications. We give a survey on the difficulty of these problem instances by giving references to state-of-the-art software packages that were the first or are currently among the best to solve these instances.

Description: Workstation clusters are often not only used for high-throughput computing in time-sharing mode but also for running complex parallel jobs in space-sharing mode. This poses several difficulties to the resource management system, which must be able to reserve computing resources for exclusive use and also to determine an optimal process mapping for a given system topology. On the basis of our CCS software, we describe the anatomy of a modern resource management system. Like Codine, Condor, and LSF, CCS provides mechanisms for the user-friendly system access and management of clusters. But unlike them, CCS is targeted at the effective support of space-sharing parallel and even metacomputers. Among other features, CCS provides a versatile resource description facility, topology-based process mapping, pluggable schedulers, and hooks to metacomputer management.

Description: Das aus den Medien bekannte umstrittene Ziegenproblem (auch Drei-Türen-Problem genannt) wird vollständig analysiert und gelöst. In der Streitfrage spielen sprachliche Mehrdeutigkeiten der Problemformulierung eine wesentliche Rolle; zudem werden Zufallsereignisse mit willkürlicher Information über deren Ergebnisse verwechselt. Tatsächlich erweisen sich beide strittigen Lösungen als teilweise richtige Bestandteile der Gesamtlösung. Die Argumentation wird in allgemeinverständlicher Sprache geführt und anschliessend durch eine formale mathematische Betrachtung ergänzt.

Description: Der Aufsatz ist die ausgearbeitete Fassung eines Vortrages, gehalten auf dem 2. BSZ-Kolloquium des Bibliotheksservice-Zentrums Baden-Württemberg (BSZ) am 10. Oktober 2000 in Konstanz. Der Kooperative Bibliotheksverbund Berlin-Brandenburg, kurz KOBV, ist ein sehr junger Verbund - genauer gesagt, befindet er sich im Oktober 2000 immer noch in der Aufbauphase. Das KOBV-Projekt hat am 1. April 1997 begonnen und wird am 31. Dezember 2000 enden. Ab 2001 wird der KOBV in eine institutionalisierte Form überführt, die - wie bereits das Projekt - am Konrad-Zuse-Zentrum für Informationstechnik Berlin (ZIB) - angesiedelt wird. Mit dem KOBV wurde ein in technischer wie auch in organisatorischer Hinsicht neuartiger Bibliotheksverbund aufgebaut, der auf der \glqq Internetphilosophie\grqq basiert: Den technischen Kern bildet eine eigens entwickelte Suchmaschine; die Organisation ist dezentral ausgerichtet und gründet sich auf der Kooperation der KOBV-Partner. In dem Vortrag werden das technische und das organisatorische Verbundkonzept vorgestellt, über die Erfahrungen nach einjähriger Betriebsdauer berichtet und ein kurzer Ausblick darüber gegeben, wie es mit dem KOBV weitergeht.

Description: Die Kommunikation zwischen der KOBV-Suchmaschine und entfernten Bibliotheksinformationssystemen unterschiedlicher Hersteller wird über das Standardprotokoll Z39.50 abgewickelt. Die Suchmaschine ermöglicht Online-Recherchen in lokalen Bibliotheksinformationssystemen, die dazu ein Z39.50 Target (Server) zur Verfügung stellen müssen. Die Suchmaschine liefert ihre Daten ebenfalls über Z39.50 aus. Ein Lokalsystem benötigt hierfür einen Z39.50 Origin (Client). In dem Papier wird die Schnittstelle zwischen der KOBV-Suchmaschine und lokalen Bibliothekssystemen spezifiziert: Es werden die grundlegenden Anforderungen an Lokalsysteme definiert und die Konfigurationsparameter für die Z39.50-Kommunikation zwischen KOBV-Suchmaschine und Lokalsystemen beschrieben.

Description: Die zunehmende Verfügbarkeit von mobilen Geräten, die mit einem Internetanschluß ausgerüstet sind, bringt auch eine steigende Nachfrage nach Informationsdiensten für diese Art von Clients mit sich. Das ZIB stellt mit seinem Höchstleistungsrechner vom Typ SGI/CRAY T3E Wissenschaftlern große Rechenkapazitäten zur Verfügung. Im Rahmen dieser Studienarbeit wurde ein WAP-Interface zur T3E entwickelt, das es den Nutzern ermöglicht, über ein mobiles, WAP-fähiges Gerät Informationen zur Betriebsbereitschaft und zur Auslastung des Höchstleistungsrechners, sowie Informationen zu den von ihnen in Auftrag gegebenen Rechenjobs abzurufen. Die Untersuchung der aktuellen Möglichkeiten in der mobilen Kommunikation brachte einige Einschränkungen für das geplante Informationsangebot mit sich. So mußte auf Grund von Sicherheitsbedenken auf eine tatsächliche Interaktionsmöglichkeit (z.B. neue Rechenjobs zu starten) verzichtet werden. Demgegenüber konnte gezeigt werden, daß die Bereitstellung der gleichen Informationen für unterschiedliche Arten von Clients (WWW-Browser $\rightarrow$ HTML, WAP-Browser $\rightarrow$ WML) durch die Verwendung von XML als internes Datenformat problemlos möglich ist. Es hat sich gezeigt, daß die Bereitstellung eines WAP-Informationsdienstes auf Grund verschiedener Inkompatibilitätsprobleme (verschiedene Gateways, verschiedene WAP-Browser) mit erheblichem Aufwand verbunden sein kann. An dieser Stelle besteht noch Handlungsbedarf seitens der Hersteller dieser Softwarepakete.

Description: Anwendungen der Mathematik in der Verkehrs- und Transporttechnologie haben eine große und bedeutende Tradition. Natürlich wurden die ersten Fahrzeuge mit der ingenieurmäßigen Methode von Versuch, Irrtum und Verbesserung entworfen. Aber schon sehr bald kamen mathematische Berechnungen hinzu, mit denen mechanische Eigenschaften von Fahrzeugteilen ermittelt und zum Teil optimiert wurden. Die hierzu erforderliche Mathematik wurde in diesem Jahrhundert zu einem mächtigen Werkzeugkasten ausgebaut. Mit diesem kann man heute z.B. hocheffiziente Motoren mit geringem Schadstoffausstoß entwerfen, aerodynamisch günstige Fahrzeugprofile ermitteln und Flugzeugflügel berechnen, die die gewünschte Last sicher und mit geringem Treibstoffaufwand tragen. Die Mathematik unterstützt die Technologie des Verkehrs beginnend bei globalen Designfragen bis hin zur Spezifizierung von Materialeigenschaften kleinster Bauteile; sie berechnet mit hoher Präzision energieoptimale Bahnen von Raumflugkörpern oder zeitoptimale Trajektorien für Flugzeuge, steuert automatische Roboteranlagen oder innerbetriebliche Transportsysteme.

Description: Interior point methods for multistage stochastic programs involve KKT systems with a characteristic global block structure induced by dynamic equations on the scenario tree. We generalize the recursive solution algorithm proposed in an earlier paper so that its linear complexity extends to a refined tree-sparse KKT structure. Then we analyze how the block operations can be specialized to take advantage of problem-specific sparse substructures. Savings of memory and operations for a financial engineering application are discussed in detail.

Description: The present paper aims at an extension of {\sc Kohonen's} Self-Organizing Map (SOM) algorithm to be called Self-Organizing Box Map (SOBM) algorithm; it generates box codebooks in lieu of point codebooks. Box codebooks just like point codebooks indirectly define a Voronoi tessellation of the input space, so that each codebook vector represents a unique set of points. Each box codebook vector comprises a multi-dimensional interval that approximates the related partition of the Voronoi tessellation. Upon using the automated cluster identification method that has recently been developed by the authors, the codebook vectors can be grouped in such a way that each group represents a point cluster in the input space. Since the clustering usually depends on the size of the SOM, one cannot be sure, whether the clustering comes out to be optimal. Refinement of part of the identified clusters would often improve the results. This paper presents the concept of an adaptive multilevel cluster algorithm that performs such refinements automatically. Moreover the paper introduces a concept of essential dimensions and suggests a method for their identification based on our herein suggested box codebooks. Applications of the algorithm to molecular dynamics will be described in a forthcoming paper.

Description: This paper addresses the problem of designing a minimum cost network whose capacities are sufficiently large to allow a feasible routing of a given set of multicast commodities. A multicast commodity consists of a set of two or mo re terminals that need to be connected by a so called broadcast tree, which consumes on all of its edges a capacity as large as the demand value associated with that commodity. We model the network design problem with multicast commodities as the problem of packing capacitated Steiner trees in a graph. In the first part of the paper we present three mixed-integer programming formulations for this problem. The first natural formulation uses only one integer capacity variable for each edge and and one binary tree variable for each commodity-edge pair. Applying well-known techniques from the Steiner tree problem, we then develop a stronger directed and a multicommodity flow based mixed-integer programming formulation. In the second part of the paper we study the associated polyhedra and derive valid and even facet defining inequalities for the natural formulation. Finally, we describe separation algorithms for these inequalities and present computational results that demonstrate the strength of our extended formulations.

Description: Kostenmodelle dienen der Ermittlung von Programmlaufzeiten, zum Vergleich der Effizienz von Algorithmen und zur Analyse des Verhaltens von Speicherhierarchien. Ein neuartiges Kostenmodell ist das Latency-of-Data-Access (LDA) Modell, das mehrere hierarchische Speicherebenen mit unterschiedlichen Latenzzeiten berücksichtigt. In dieser Diplomarbeit wird ein Simulator für Speicherhierarchien präsentiert, der die Berechnung von Programmausführungszeiten nach dem LDA-Modell erlaubt. Mit Hilfe des Simulators wird die These geprüft, daß mit diesem Modell die Ausführungszeit eines Programms adäquat abgeschätzt werden kann. Mit dem Simulator ist es erstmals praktikabel möglich, Programmausführungszeiten nach dem LDA-Modell zu bestimmen. Der Simulator kann für Systeme mit unterschiedlichen Speicherarchitekturen konfiguriert werden und unterstützt Mehrprozessorsysteme mit gemeinsamem Speicher (SMP-Systeme) mit verschiedenen Kohärenzprotokollen. Der Simulator kann mit den Ergebnissen von Microbenchmarks konfiguriert werden, die die Architekturparameter einer Speicherhierarchie messen. Die Ergebnisse bestätigen die These nicht nur für Einzelprozessorsysteme, sondern auch für SMP-Systeme, wo gleichzeitig interagierende Prozessoren gegenseitig ihre Zugriffsse-quenz auf Zwischenspeicher beeinflussen. Zusätzlich wurde eine neue Einsatzmöglichkeit des LDA-Modells entwickelt, um die Ausführungszeit von Programmteilen zu bestimmen. Einzelne Zugriffskosten können einem mehrerer parallel laufender Modelle zugeordnet werden. Dadurch können Kosten, die Zugriffe auf einzelne Speicherbereiche verursachen, separat bestimmt werden. Diese Profiling-Technik erlaubt Optimierungen an Datenstrukturen und Speicherzugriffsmustern durch präzise und gezielte Informationsproduktion.

Description: Cost models are used to determine the execution time of programs, to compare the efficiency of algorithms, and to analyse the behaviour of memory hierarchies. The Latency-of-Data-Access (LDA) model that takes into account multiple hierarchical memory levels with different latencies, is a newly proposed, innovative cost model. In this diploma-thesis, a simulator for memory hierarchies is presented that allows the calculation of execution times using the LDA model. The simulator is used to prove the claim that the execution time of a program can be accurately estimated with the LDA model. With the simulator, it is for the first time possible to determine the execution time of programs with this model in a practical way. The simulator can be configured for systems with various cache architectures and supports shared memory (SMP) multiprocessor systems with different cache coherence protocols. The simulator can be configured with the results from Microbenchmarks which measure the architectural properties of a memory hierarchy. The results confirm the claim not only for single processor systems, but also for SMP systems, where concurrently interacting processors influence each others cache access sequence. Additionally, a new field of usage of the LDA model was developed to determine execution times of program parts. Single access costs can be assigned to one of several parallel running models. As an example the costs of accesses to different memory areas can be split and determined separately. This profiling technique allows to optimise data structures and memory access patterns of sequential and parallel SMP programs by precise production of information.

Description: We present visualizations of recent supercomputer simulations from numerical relativity, exploiting the progress in visualization techniques and numerical methods also from an artistic point of view. The sequences have been compiled into a video tape, showing colliding black holes, orbiting and merging neutron stars as well as collapsing gravitational waves. In this paper we give some background information and provide a glance at the presented sequences.

Description: An algorithm is described to decide if a given polynomial differential expression $\Delta$ of multivariate functions is exact, i.e. whether there exists a first integral $P$ such that $D_xP = \Delta$ for any one of a set of variables $x$ and to provide the integral $P$. A generalization is given to allow integration in the case that the exactness is prohibited by terms which contain only functions of not all the independent variables.

Description: Dieser Report enthält die Ergebnisse der Untersuchungen, die gemäss dem Forschungs-- und Entwicklungsvertrag Gravity zwischen dem GeoForschungsZentrum Potsdam und dem Konrad--Zuse--Zentrum Berlin vorgenommen wurden. Die damit vereinbarte wissenschaftliche Kooperation hat die folgenden Ziele: \item{die am GFZ vorhandenen Algorithmen und Softwaremodule auf ihre Effizienz hisichtlich Nutzung der Rechnerresourcen zu untersuchen und Lösungen für einen schnelleren Datendurchsatz zu entwickeln und zu implementieren,} \item{Methoden zur Regularisierung und Lösung schlecht konditionierter Normalgleichungssysteme (für Schwerefeldkoeffizienten) kritisch zu untersuchen und eine mathematisch objektive Strategie der Regularisierung zu entwickeln, und} \item{insbesondere im Hinblick auf die Anforderungen bei GRACE, verschiedene Bahnintegrationsverfahren hinsichtlich ihrer numerischen Genauigkeit und Einsatzmöglichkeiten zu untersuchen.}

Description: We present a fully second order projection method for the simulation of two-phase incompressible flow with surface tension. The Navier-Stokes equations are solved with a projection method on a fixed Cartesian grid. The free interface between the two fluids is tracked with a level set approach. The conditions at the interface for the pressure, the pressure gradient, and the velocity are explicitly incorporated into the scheme leading to a sharp representation of the pressure discontinuity and the interfacial force. The scheme in the presented form does not introduce additional points in the standard finite difference stencils. Computational results are compared with analytic solutions for a static round bubble, damped surface waves, and Rayleigh-Taylor instabilities.

Description: HyperPlan is a software system for performing 3D-simulations and treatment planning in regional hyperthermia. It allows the user to understand the complex effects of electromagnetic wave propagation and heat transport inside a patient's body. Optimized power amplitudes and phase settings can be calculated for the BSD radiowave applicators Sigma 60 and Sigma 2000 (eye-applicator). HyperPlan is built on top of the modular, object-oriented visualization system Amira. This system already contains powerful algorithms for image processing, geometric modelling and 3D graphics display. HyperPlan provides a number of hyperthermia-specific modules, allowing the user to create 3D tetrahedral patient models suitable for treatment planning. In addition, all numerical simulation modules required for hyperthermia simulation are part of HyperPlan. This guide provides a step-by-step introduction to hyperthermia planning using HyperPlan. It also describes the usage of the underlying visualization system Amira.

Description: In this paper we investigate the effects of the three-dimensional arrangement of antennas and frequency on temperature distributions that can be achieved in regional hyperthermia using an electromagnetic phased array. We compare the results of power-based and temperature-based optimization. Thus we are able to explain the discrepancies between previous studies favouring more antenna rings on the one hand and more antennas per ring on the other hand. We analyze the sensitivity of the results with respect to changes in amplitudes and phases as well as patient position. This analysis can be used for different purposes. First, it provides additional criteria for selecting the optimal frequency. Second, it can be used for specifying the required phase and amplitude accuracy for a real phased array system. Furthermore, it may serve as a basis for technological developments in order to reduce both types of sensitivities described above.