Library

Description: Line integral convolution (LIC) has become a well-known and popular method for visualizing vector fields. The method works by convolving a random input texture along the integral curves of the vector field. In order to accelerate image synthesis significantly, an efficient algorithm has been proposed that utilizes pixel coherence in field line direction. This algorithm, called ``fast LIC'', originally was restricted to simple box-type filter kernels. Here we describe a generalization of fast LIC for piecewise polynomial filter kernels. Expanding the filter kernels in terms of truncated power functions allows us to exploit a certain convolution theorem. The convolution integral is expressed as a linear combination of repeated integrals (or repeated sums in the discrete case). Compared to the original algorithm the additional expense for using higher order filter kernels, e.g.\ of B-spline type, is very low. Such filter kernels produce smoother, less noisier results than a box filter. This is evident from visual investigation, as well as from analysis of pixel correlations. Thus, our method represents a useful extension of the fast LIC algorithm for the creation of high-quality LIC images.

Description: Three different approaches for the determination of conservation laws of differential equations are presented. For three corresponding REDUCE computer algebra programs CONLAW1/2/3 the necessary subroutines are discribed. One of them simplifies general solutions of overdetermined PDE systems so that all remaining free functions and constants correspond to independent conservation laws. It determines redundant functions and constants in differential expressions and is equally useful for the determination of symmetries or the fixing of gauge freedom in differential expressions.

Description: A wide range of free boundary problems occurring in engineering andindustry can be rewritten as a minimization problem for astrictly convex, piecewise smooth but non--differentiable energy functional.The fast solution of related discretized problemsis a very delicate question, because usual Newton techniquescannot be applied. We propose a new approach based on convex minimization and constrained Newton type linearization. While convex minimization provides global convergence of the overall iteration, the subsequent constrained Newton type linearization is intended to accelerate the convergence speed. We present a general convergence theory and discuss several applications.

Description: We investigate the problem of designing survivable broadband virtual private networks that employ the Open Shortest Path First (OSPF) routing protocol to route the packages. The capacities available for the links of the network are a minimal capacity plus multiples of a unit capacity. Given the directed communication demands between all pairs of nodes, we wish to select the capacities in a such way, that even in case of a single node or a single link failure a specified percentage of each demand can be satisfied and the costs for these capacities are minimal. We present a mixed--integer linear programming formulation of this problem and several heuristics for its solution. Furthermore, we report on computational results with real-world data.

Description: We derive the fourth order $q$-difference equation satisfied by the first associated of the $q$-classical orthogonal polynomials. The coefficients of this equation are given in terms of the polynomials $\; \sigma\;$ and $\;\tau\;$ which appear in the $q$-Pearson difference equation $\;\; D_q(\sigma\,\rho)=\tau\,\rho\;$ defining the weight $\rho$ of the $q$-classical orthogonal polynomials inside the $q$-Hahn tableau.

Description: KARDOS solves nonlinear evolution problems in 1, 2, and 3D. An adaptive multilevel finite element algorithm is used to solve the spatial problems arising from linearly implicit discretization methods in time. Local refinement and derefinement techniques are used to handle the development of the mesh over time. The software engineering techniques used to implement the modules of the KASKADE toolbox are reviewed and their application to the extended problem class is described. A notification system and dynamic construction of records are discussed and their values for the implementation of a mesh transfer operation are shown. The need for low-level and high--level interface elements of a module is discussed for the assembling procedure of KARDOS. At the end we will summarize our experiences.

Description: Dynamical systems with two well-separated time-scales are investigated using normal form theory. Exponential estimates for the normal form truncation error are derived and applied to the numerical integration of differential equations (backward error analysis) and the reduction of highly oscillatory Hamiltonian systems (constrained dynamics and correcting potentials). The theoretical results are used to formulate new algorithms for the time integration of conservative Hamiltonian systems (projected multiple time stepping, soft constraints, rigid bodies, symplectic variable step-size methods).

Description: We consider a $s$-server system with two FCFS queues, where the arrival rates at the queues and the service rate may depend on the number $n$ of customers being in service or in the first queue, but the service rate is assumed to be constant for $n〉s$. The customers in the first queue are impatient. If the offered waiting time exceeds a random maximal waiting time $I$, then the customer leaves the first queue after time $I$. If $I$ is less than a given deterministic time then he leaves the system else he transits to the end of the second queue. The customers in the first queue have priority. The service of a customer from the second queue will be started if the first queue is empty and more than a given number of servers become idle. For the model being a generalization of the $M(n)/M(n)/s\!+\!GI$ system balance conditions for the density of the stationary state process are derived yielding the stability conditions and the probabilities that precisely $n$ customers are in service or in the first queue. For obtaining performance measures for the second queue a system approximation basing on fitting impatience intensities is constructed. The results are applied to the performance analysis of a call center with an integrated voice-mail-server. For an important special case a stochastic decomposition is derived illuminating the connection to the dynamics of the $M(n)/M(n)/s\!+\!GI$ system.

Description: Let $G=(V,E)$ be a simple graph and $s$ and $t$ be two distinct vertices of $G$. A path in $G$ is called $\ell$-bounded for some $\ell\in\mathbb{N}$, if it does not contain more than $\ell$ edges. We study the computational complexity of approximating the optimum value for two optimization problems of finding sets of vertex-disjoint $\ell$-bounded $s,t$-paths in $G$. First, we show that computing the maximum number of vertex-disjoint $\ell$-bounded $s,t$-paths is $\mathcal{AP\kern-1pt X}$--complete for any fixed length bound $\ell\geq 5$. Second, for a given number $k\in\mathbb{N}$, $1\leq k \leq |V|-1$, and non-negative weights on the edges of $G$, the problem of finding $k$ vertex-disjoint $\ell$-bounded $s,t$-paths with minimal total weight is proven to be $\mathcal{NPO}$--complete for any length bound $\ell\geq 5$. Furthermore, we show that, even if $G$ is complete, it is $\mathcal{NP}$--complete to approximate the optimal solution value of this problem within a factor of $2^{\langle\phi\rangle^\epsilon}$ for any constant $0〈\epsilon〈1$, where $\langle\phi\rangle$ denotes the encoding size of the given problem instance $\phi$. We prove that these results are tight in the sense that for lengths $\ell\leq 4$ both problems are polynomially solvable, assuming that the weights satisfy a generalized triangle inequality in the weighted problem. All results presented also hold for directed and non-simple graphs. For the analogous problems where the path length restriction is replaced by the condition that all paths must have length equal to $\ell$ or where vertex-disjointness is replaced by edge-disjointness we obtain similar results.

Description: We report on a joint project with industry that had the aim to sequence transportation requests within an automatic storage system in such a way that the overall travel time is minimized. The manufacturing environment is such that scheduling decisions have to be made before all jobs are known. We have modeled this task as an \emph{online} Asymmetric Traveling Salesman Problem (ATSP). Several heuristics for the online ATSP are compared computationally within a simulation environment to judge which should be used in practice. Compared to the priority rule used so far, the optimization package reduced the unloaded travel time by about 40~\%. Because of these significant savings our procedure was implemented as part of the control software for the stacker cranes of the storage systems.

Description: We develop a two-stage stochastic programming model with integer first-stage and mixed-integer recourse for solving the unit commitment problem in power generation in the presence of uncertainty of load profiles. The solution methodology rests on a novel scenario decomposition method for stochastic integer programming. This method combines Lagrangian relaxation of non-anticipativity constraints with branch-and-bound. It can be seen as a decomposition algorithm for large-scale mixed-integer linear programs with block-angular structure. With realistic data from a German utility we validate our model and carry out test runs. Sizes of these problems go up to 20.000 integer and 150.000 continuous variables together with up to 180.000 constraints.

Description: The Generalized Baues Problem asks whether for a given point configuration the order complex of all its proper polyhedral subdivisions, partially ordered by refinement, is homotopy equivalent to a sphere. In this paper, an affirmative answer is given for the vertex sets of cyclic polytopes in all dimensions. This yields the first non-trivial class of point configurations with neither a bound on the dimension, the codimension, nor the number of vertice for which this is known to be true. Moreover, it is shown that all triangulations of cyclic polytopes are lifting triangulations. This contrasts the fact that in general there are many non-regular triangulations of cyclic polytopes. Beyond this, we find triangulations of $C(11,5)$ with flip deficiency. This proves---among other things---that there are triangulations of cyclic polytopes that are non-regular for every choice of points on the moment curve.

Description: A variable step-size, semi-explicit variant of the explicit Störmer-Verlet method has been proposed for the time-reversible integration of Newton's equations of motion by Huang & Leimkuhler. Here we propose a fully explicit version of this approach applicable to explicit and symmetric integration methods for general time-reversible differential equations. As applications, we discuss the variable step-size, time-reversible, and fully explicit integration of rigid body motion and reversible Nos\'e-Hoover dynamics.

Description: The paper surveys recent progress in a joint mathematical-medical project on cancer therapy planning. Within so-called regional hyperthermia the computational task is to tune a set of coupled radiofrequency antennas such that a carefully measured tumor is locally heated, but any outside hot spots are avoided. A mathematical model of the whole clinical system -- air, applicator with antennas, water bolus, individual patient body -- involves Maxwell's equations in inhomogeneous media and a parabolic bioheat transfer equation, which represents a simplified model of heat transfer in the human body (ignoring strong blood vessel heat transport). Both PDEs need to be computed fast and to medical reliability (!) on a workstation within a clinical environment. This requirement triggered a series of new algorithmic developments to be reported here, among which is an adaptive multilevel FEM for Maxwell's equations, which dominates the numerical simulation time. In total, however, the main bulk of computation time (see Table 3 in Section 4 below) still goes into segmentation -- a necessary preprocessing step in the construction a 3D virtual patient from the input of a stack of 2D computed tomograms (left out here).

Description: When attempting to compute unsteady, variable density flows at very small or zero Mach number using a standard finite volume compressible flow solver one faces at least the following difficulties: (i) Spatial pressure variations vanish as the Mach number $M \rightarrow 0$, but they do affect the velocity field at leading order; (ii) the resulting spatial homogeneity of the leading order pressure implies an elliptic divergence constraint for the energy flux; (iii) violation of this constraint would crucially affect the transport of mass, thereby disabling a code to properly advect even a constant density distribution. A previous companion paper derived the above observations from a single time - multiple length scale asymptotic analysis for $M \ll 1$, applied to the conservation form of the governing equations and assuming an ideal gas with constant specific heats. The paper then restricted to weakly compressible one-dimensional flows and introduced a semi-implicit extension of a compressible flow solver, designed to handle the interaction of long wavelength acoustics with small scale, large amplitude density fluctuations. In the present paper we concentrate on the limit of zero Mach number for multi-dimensional, variable density flows. The construction of numerical fluxes for all conserved quantities involves: An explicit upwind step (1) yielding predictions for the nonlinear convective flux components. This procedure still neglects the influence of pressure gradients on the convective fluxes during the time step. Suitable corrections are applied in step (2), which guarantees compliance of the convective fluxes with the divergence constraint. This step requires the solution of a Poisson-type equation to obtain the relevant pressure gradients. Step (3), which requires the solution of a second Poisson-type equation, yields the yet unknown (non-convective) pressure contribution to the total flux of momentum. The final, cell centered velocity field exactly satisfies a discrete divergence constraint consistent with the asymptotic limit. Notice that step (1) can be done by any standard finite volume compressible flow solver and that the input to steps (2) and (3) involves solely the fluxes from step (1), but is independent on how these were obtained. Thus, we claim that our approach allows any such solver to be extended to simulate incompressible flows. Extensions to the weakly compressible regime $0 〈 M \ll 1$, reactive flows and more complex equations of state will be addressed in follow-up publications.

Description: In the clinical cancer therapy of regional hyperthermia nonlinear perfusion effects inside and outside the tumor seem to play a not negligible role. A stationary model of such effects leads to a nonlinear Helmholtz term within an elliptic boundary value problem. The present paper reports about the application of a recently designed adaptive multilevel FEM to this problem. For several 3D virtual patients, nonlinear versus linear model is studied. Moreover, the numerical efficiency of the new algorithm is compared with a former application of an adaptive FEM to the corresponding instationary model PDE.

Description: In ``classical'' optimization, all data of a problem instance are considered given. The standard theory and the usual algorithmic techniques apply to such cases only. Online optimization is different. Many decisions have to be made before all data are available. In addition, decisions once made cannot be changed. How should one act ``best'' in such an environment? In this paper we survey online problems coming up in combinatorial optimization. We first outline theoretical concepts, such as competitiveness against various adversaries, to analyze online problems and algorithms. The focus, however, lies on real-world applications. We report, in particular, on theoretical investigations and our practical experience with problems arising in transportation and the automatic handling of material.

Description: The paper presents a new algorithmic approach for multistage stochastic programs which are seen as discrete optimal control problems with a characteristic dynamic structure induced by the scenario tree. To exploit that structure, we propose a highly efficient dynamic programming recursion for the computationally intensive task of KKT systems solution within a primal-dual interior point method. Convergence is drastically enhanced by a successive refinement technique providing both primal and dual initial estimates. Test runs on a multistage portfolio selection problem demonstrate the performance of the method.

Description: This article begins with a short survey on the history of the classification of knowledge. It briefly discusses the traditional means of keeping track of scientific progress, i.e., collecting, classifying, abstracting, and reviewing all publications in a field. The focus of the article, however, is on modern electronic information and communication systems that try to provide high-quality information by automatic document retrieval or by using metadata, a new tool to guide search engines. We report, in particular, on efforts of this type made jointly by a number of German scientific societies. A full version of this paper including all hypertext references, links to online papers and references to the literature can be found under the URL: {\tt http://elib.zib.de/math.org.softinf.pub} .

Description: This report presents a fast data assimilation method to produce an interpolating time and space temperature distribution for steel members subject to fire testing. The method assimilates collected temperature data into the numerical integration of the heat equation. This physically based method also allows the computation of lateral and axial heat flux into and inside the member.

Description: In this paper we consider the following online transportation problem (\textsc{Oltp}): Objects are to be transported between the vertices of a given graph. Transportation requests arrive online, specifying the objects to be transported and the corresponding source and target vertex. These requests are to be handled by a server which commences its work at a designated origin vertex and which picks up and drops objects at their starts and destinations. After the end of its service the server returns to its start. The goal of \textsc{Oltp} is to come up with a transportation schedule for the server which finishes as early as possible. We first show a lower bound of~$5/3$ for the competitive ratio of any deterministic algorithm. We then analyze two simple and natural strategies which we call \textsf{REPLAN} and \textsf{IGNORE}. \textsf{REPLAN} completely discards its schedule and recomputes a new one when a new request arrives. \textsf{IGNORE} always runs a (locally optimal) schedule for a set of known requests and ignores all new requests until this schedule is completed. We show that both strategies, \textsf{REPLAN} and \textsf{IGNORE}, are $5/2$-competitive. We also present a somewhat less natural strategy \textsf{SLEEP}, which in contrast to the other two strategies may leave the server idle from time to time although unserved requests are known. We also establish a competitive ratio of~$5/2$ for the algorithm \textsf{SLEEP}. Our results are extended to the case of ``open schedules'' where the server is not required to return to its start position at the end of its service.

Description: Statistical methods for analyzing large data sets of molecular configurations within the chemical concept of molecular conformations are described. The strategies are based on dependencies between configurations of a molecular ensemble; the article concentrates on dependencies induces by a) correlations between the molecular degrees of freedom, b) geometrical similarities of configurations, and c) dynamical relations between subsets of configurations. The statistical technique realizing aspect a) is based on an approach suggested by {\sc Amadei et al.} (Proteins, 17 (1993)). It allows to identify essential degrees of freedom of a molecular system and is extended in order to determine single configurations as representatives for the crucial features related to these essential degrees of freedom. Aspects b) and c) are based on statistical cluster methods. They lead to a decomposition of the available simulation data into {\em conformational ensembles} or {\em subsets} with the property that all configurations in one of these subsets share a common chemical property. In contrast to the restriction to single representative conformations, conformational ensembles include information about, e.g., structural flexibility or dynamical connectivity. The conceptual similarities and differences of the three approaches are discussed in detail and are illustrated by application to simulation data originating from a hybrid Monte Carlo sampling of a triribonucleotide.

Description: Segmentation tools in medical imaging are either based on editing geometric curves or on the assignment of region labels to image voxels. While the first approach is well suited to describe smooth contours at subvoxel accuracy, the second approach is conceptually more simple and guarantees a unique classification of image areas. However, contours extracted from labeled images typically exhibit strong staircase artifacts and are not well suited to represent smooth tissue boundaries. In this paper we describe how this drawback can be circumvented by supplementing region labels with additional weights. We integrated our approach into an interactive segmentation system providing a well-defined set of manual and semi-automatic editing tools. All tools update both region labels as well as the corresponding weights simultaneously, thus allowing one to define segmentation results at high resolution. We applied our techniques to generate 3D polygonal models of anatomical structures.

Description: Dieser Artikel behandelt einen Ansatz zur zielorientierten Optimierung der Dienstplanung im ÖPNV. Der Ansatz zielt auf die vollständige Ausnutzung aller planerischen Freiheitsgrade unter korrekter Berücksichtigung von gesetzlichen, tariflichen, technischen und betrieblichen Rahmenbedingungen. Er basiert auf mathematischen Optimierungstechniken, die wir gegenwärtig in einem vom Bundesministerium für Bildung und Forschung ({\tt bmb+f}) geförderten Verbundprojekt in einer Kooperation zwischen der HanseCom GmbH, der IVU GmbH und dem Konrad-Zuse-Zentrum für Informationstechnik Berlin entwickeln. Es ist geplant, das Verfahren in die Softwareprodukte HOT II, MICROBUS II und OPUS zu integrieren. Verhandlungen mit den Berliner Verkehrsbetrieben über eine Projektbeteiligung und Integration unserer Software in BERTA sind zur Zeit im Gang. Wir beschreiben die Methodik des Ansatzes, diskutieren Aspekte seiner praktischen Verwendung, und wir berichten über den Stand der Entwicklung.

Description: The Monte Carlo simulation of the dynamics of complex molecules produces trajectories with a large number of different configurations to sample configuration space. It is expected that these configurations can be classified into a small number of conformations representing essential changes in the shape of the molecule. We present a method to visualize these conformations by point sets in the plane based on a geometrical distance measure between individual configurations. It turns out that different conformations appear as well-separated point sets. The method is further improved by performing a cluster analysis of the data set. The point-cluster representation is used to control a three-dimensional molecule viewer application to show individual configurations and conformational changes. The extraction of essential coordinates and visualization of molecular shape is discussed.

Description: Die Kommunikation zwischen der Suchmaschine und den Lokalsystemen findet über eine offene Schnittstelle statt. Als Standardschnittstelle dient Z39.50-1995 (auch als Z39.50, Level 3 bekannt). Grundsätzlich können auch Lokalsysteme angesprochen werden, die nur über eine WWW-Schnittstelle verfügen. Dieses Papier spezifiziert die Anforderungen, die seitens der KOBV-Suchmaschine an ein Lokalsystem gestellt werden.

Description: Der Kooperative Bibliotheksverbund Berlin-Brandenburg (KOBV) wird sich aktiv am Aufbau der deutschen Normdateien Gemeinsame Körperschaftsdatei (GKD), Schlagwortnormdatei (SWD) und Personennamendatei (PND) beteiligen, die in Gemeinschaftsarbeit der deutschen Bibliotheksverbünde erstellt werden. Nach der Konzeption liegen die Normdateien auf dem zentralen KOBV-Server auf und stehen über die Suchmaschine allen angeschlossenen Bibliotheken zur Verfügung. Lokal befinden sich nur die Normdatensätze, die mit Titeln verknüpft sind. Das Update der Normdaten geschieht zentral. Es werden Lösungen aufgezeigt, wie die Normdaten von den KOBV-Bibliotheken mittels offener Schnittstellen (Z39.50) genutzt und erstellt werden können und auf welche Weise der KOBV mit den Redaktionen der Normdateien zusammenarbeiten kann. Neben den technischen werden auch die organisatorischen Fragen erörtert, die mit dem neuartigen KOBV-Konzept der dezentralen Nutzung der Normdaten in den lokalen Bibliothekssystemen zusammenhängen. Weitere Themen sind die regionale Zusammenarbeit der Bibliotheken und der KOBV-Zentrale mit der Zeitschriftendatenbank (ZDB) sowie die Einbindung zusätzlicher Normdaten, wie Universal- bzw. Fachklassifikationen und Thesauri.

Description: iTe is an easy to use, interactive authoring tool for LaTeX and TeX documents. With iTe, it is possible to select arbitrary display fragments such as figures, equations, labels, captions, etc. These fragments can then be freely moved, rotated and scaled.

Description: The world has experienced two hundred years of unprecedented advances in vehicle technology, transport system development, and traffic network extension. Technical progress continues but seems to have reached some limits. Congestion, pollution, and increasing costs have created, in some parts of the world, a climate of hostility against transportation technology. Mobility, however, is still increasing. What can be done? There is no panacea. Interdisciplinary cooperation is necessary, and we are going to argue in this paper that {\em Mathematics\/} can contribute significantly to the solution of some of the problems. We propose to employ methods developed in the {\em Theory of Optimization\/} to make better use of resources and existing technology. One way of optimization is better planning. We will point out that {\em Discrete Mathematics\/} provides a suitable framework for planning decisions within transportation systems. The mathematical approach leads to a better understanding of problems. Precise and quantitative models, and advanced mathematical tools allow for provable and reproducible conclusions. Modern computing equipment is suited to put such methods into practice. At present, mathematical methods contribute, in particular, to the solution of various problems of {\em operational planning}. We report about encouraging {\em results\/} achieved so far.

Description: \noindent An immediate generalization of the classical McKay correspondence for Gorenstein quotient spaces $\Bbb{C}^{r}/G$ in dimensions $r\geq 4$ would primarily demand the existence of projective, crepant, full desingularizations. Since this is not always possible, it is natural to ask about special classes of such quotient spaces which would satisfy the above property. In this paper we give explicit necessary and sufficient conditions under which 2-parameter series of Gorenstein cyclic quotient singularities have torus-equivariant resolutions of this specific sort in all dimensions.

Description: Fully adaptive solutions of imcompressible flow problems employing the discretization sequence first in time then in space are presented. The time discretization is done by linearly implicit one--step methods possibly of high order with automatic step size control. A posteriori error estimates for the stabilized finite element discretization in space are obtained by solving local Dirichlet problems with higher accuracy. Once those estimates have been computed, we are able to control time and space grids with respect to required tolerances and necessary computational work. The devised method is applied to two benchmark problems in 2D.

Description: This paper deals with a family of conjunctive inequalities. Such inequalities are needed to describe the polyhedron associated with all the integer points that satisfy several knapsack constraints simultaneously. Here we demonstrate the strength and potential of conjunctive inequalities in connection with lifting from a computational point of view.

Description: Multistage stochastic programs can be seen as discrete optimal control problems with a characteristic dynamic structure induced by the scenario tree. To exploit that structure, we propose a highly efficient dynamic programming recursion for the computationally intensive task of KKT systems solution within an interior point method. Test runs on a multistage portfolio selection problem demonstrate the performance of the algorithm.

Description: The transient heating in an unsymmetrical coated hot--strip sensor was simulated with a self--adaptive finite element method. The first tests of this model show that it can determine with a small error the thermal conductivity of liquids, from the transient temperature rise in the hot--strip, deposited in a substrate and coated by an alumina spray.

Description: For $n\geq 6$ we provide a counterexample to the conjecture that every integral vector of a $n$-dimensional integral polyhedral pointed cone $C$ can be written as a nonnegative integral combination of at most $n$ elements of the Hilbert basis of $C$. In fact, we show that in general at least $\lfloor 7/6 \cdot n \rfloor$ elements of the Hilbert basis are needed.

Description: Two polynomial expansions of the time-evolution superoperator to directly integrate Markovian Liouville-von Neumann (LvN) equations for quantum open systems, namely the Newton interpolation and the Faber approximation, are presented and critically compared. Details on the numerical implementation including error control, and on the performance of either method are given. In a first physical application, a damped harmonic oscillator is considered. Then, the Faber approximation is applied to compute a condensed phase absorption spectrum, for which a semi--analytical expression is derived. Finally, even more general applications are discussed. In all applications considered here it is found that both the Newton and Faber integrators are fast, general, stable, and accurate.

Description: Mixed quantum--classical models have attracted considerable interest due to the expectation that they correctly describe non--adiabatic processes of full quantum dynamics. One of these models, the so--called QCMD model, represents most degrees of freedom of the molecular system by the means of classical mechanics but an important, small portion of the system is modeled by a wavefunction: the wavefunction is nonlinearly coupled to the classical motion via a singularly perturbed Schrödinger equation. In extension to the analysis given by F.A.~Bornemann [{\em Homogenization in Time of Singularly Perturbed Mechanical Systems}, Lecture Notes in Mathematics, no.~1687, 1998, Springer, Berlin], the article presents an asymptotic expansion up to second order in the perturbation parameter. This result allows for the construction of new models and numerical integration schemes.

Description: In molecular dynamics applications there is a growing interest in mixed quantum-classical models. The article is concerned with the so-called QCMD model. This model describes most atoms of the molecular system by the means of classical mechanics but an important, small portion of the system by the means of a wavefunction. We review the conditions under which the QCMD model is known to approximate the full quantum dynamical evolution of the system. In most quantum-classical simulations the {\em Born-Oppenheimer model} (BO) is used. In this model, the wavefunction is adiabatically coupled to the classical motion which leads to serious approximation deficiencies with respect to non-adiabatic effects in the fully quantum dynamical description of the system. In contrast to the BO model, the QCMD model does include non-adiabatic processes, e.g., transitions between the energy levels of the quantum system. It is demonstrated that, in mildly non-adiabatic scenarios, so-called {\em surface hopping} extensions of QCMD simulations yield good approximations of the non-adiabatic effects in full quantum dynamics. The algorithmic strategy of such extensions of QCMD is explained and the crucial steps of its realization are discussed with special emphasis on the numerical problems caused by highly oscillatory phase effects.

Description: In this thesis we develop new methods for visualizing vector fields which specifically address three design goals: accuracy, performance, and cognition. Our methods will be general-purpose and can be applied to arbitrary vector fields in two- and three-dimensional space. The methodology behind our approach is {\em texture-based visualization}. Texture-based visualization methods imitate techniques known from experimental flow visualization, namely, the observation of randomly dispersed particles or dye injection patterns. Instead of depicting individual lines or symbols, a contiguous high-resolution image or texture is generated. This texture clearly reveals the directional structure of the field. In this way intuitive insight can be obtained and even small details of the field become visible. However, it remains unclear what kind of textures are best suited for our purpose. How do we generate them? Can we apply these methods in three-dimensional space? In particular, we focus on a technique known as {\em line integral convolution} or LIC. This method turns out to be quite versatile and well-suited for visualizing many interesting vector fields. LIC images display the integral curves or field lines of a vector field at high spatial resolution. Although conceptually quite simple, line integral convolution implies a number of interesting mathematical and algorithmic questions.

Description: Als neue Herausforderung für die Bibliotheken stellen sich heute die vielfältigen Publikationsmöglichkeiten, die den Wissenschaften durch das Internet zur Verfügung stehen. Die neuen Arten der wissenschaftlichen Information zu erschließen, wird für die Bibliotheken zu den neuen Aufgaben gehören. Der Artikel diskutiert zunächst die Frage, inwieweit dabei die traditionell hohen Maßstäbe bei der bibliographischen Beschreibung und sachlichen Erschließung noch aufrechterhalten werden können. Der Autor plädiert in diesem Zusammenhang für ein reduziertes Erfassungsschema im Sinne des Dublin Core, da dieses gleichzeitig eine Arbeitsteilung zwischen Wissenschaftlern, die zu ihren eigenen Arbeiten Metadaten erstellen, und Bibliotheksmitarbeitern, die solche einfachen Beschreibungen nach professionellen Maßstäben weiterentwickeln, ermöglicht. Der zweite Teil der Arbeit stellt eine technische Interpretation des Kooperativen Bibliotheksverbundes Berlin-Brandenburg (KOBV) vor, den eine Expertengruppe als neue Informationsstruktur für diese Region vorgesehen hat. Das Modell des Kooperativen Bibliotheksverbundes sieht im Prinzip eine dezentrale Datenhaltung vor, bei der die Bibliotheken in lokale Bibliothekssysteme katalogisieren. Im Gegensatz zu traditionellen Verbünden verzichtet der KOBV auf einen Zentralkatalog. Die in den lokalen Systemen vorliegende Information hingegen wird den Nutzern über eine Suchmaschine erschlossen und zur Verfügung gestellt. Dabei wird vorausgesetzt, daß die Zielsysteme über offene Schnittstellen (Z39.50 und WWW) angesprochen werden können. Zur Optimierung der bibliothekarischen Arbeit im Sinne von Copy Cataloging und Copy Acquisition steht vor allem den KOBV-Partnern ein zentrales Fremddatenangebot sowie die in Deutschland verbreiteten Normdaten zur Verfügung. Mit der Kommunikation über das standardisierte Protokoll Z39.50 sind dabei sowohl der KOBV selbst als auch das Fremddatengebot virtuell skalierbar. Im Unterschied zu einem zentralistisch organisierten Bibliotheksverbund eröffnet der auf dezentralen Strukturen aufbauende Kooperative Bibliotheksverbunds auch die Möglichkeit, virtuelle Fachverbünde zu beispielsweise einer Disziplin zu bilden.

Description: Das vorliegende Papier spezifiziert die Anforderungen an die Suchmaschine im Kooperativen Biblotheksverbund Berlin- Brandenburg (KOBV). Die Suchmaschine realisiert einen virtuellen Union Catalog, der auch als virtueller OPAC im Netz ansprechbar ist. Die zentrale Suchmaschine fungiert als Gateway zwischen der WWW- und der Z39.50-Welt des Internet. Mit Hilfe der Suchmaschine wird der Zugriff auf die Bibliotheken des KOBV, auf Normdaten und Fremddaten sowie auf weitere Informationsanbieter außerhalb des KOBV (über Internet und andere Netze) ermöglicht. Auf die Suchmaschine greifen sowohl Bibliotheksmitarbeiter/innen als auch Endnutzer zu, d.h. sie muß unterschiedlichen Anwenderbedürfnissen gerecht werden.

Description: Das GOS Thesaurus--Handbuch wurde für die Teilnehmer des von der Robert Bosch Stiftung geförderten Projekts zum Sammlungsmanagement für kulturgeschichtliche Museen in den neuen Bundesländern geschrieben. Es basiert auf verschiedenen vom Institut für Museumskunde gemeinsam mit dem ZIB durchgeführten Projekten und beschreibt mit zahlreichen Beispielen Struktur und Aufbau eines Thesaurus.

Description: Diese Dissertation befaßt sich mit ganzzahligen Programmen mit 0/1 Systemen: SetPacking-, Partitioning- und Covering-Probleme. Die drei Teile der Dissertation behandeln polyedrische, algorithmische und angewandte Aspekte derartiger Modelle.

Description: Starting from the $ D_{ \omega}$-Riccati Difference equation satisfied by the Stieltjes function of a linear functional, we work out an algorithm which enables us to write the unique fourth-order difference equation satisfied by the associated of any integer order of orthogonal polynomials of the $ \Delta$-Laguerre-Hahn class. Moreover, in classical situations (Meixner, Charlier, Kravtchouk and Hahn), we give explicitely these difference equations; and from Hahn difference equation, we recover by limit process the difference equations satisfied by the associated of classical discrete orthogonal polynomials and differential equations satisfied by the associated of classical continuous orthogonal polynomials.

Description: The suitability of Genetic Algorithms (GAs) to solve a combinatorial problem with only one solution is investigated. The dependence of the performance is studied for GA-hard and GA-soft fitness functions, both with a range of different parameter values and different encodings.

Description: We describe an optimization process specially designed for regional hyperthermia of deep seated tumors in order to achieve desired steady--state temperature distributions. A nonlinear three--dimensional heat transfer model based on temperature--dependent blood perfusion is applied to predict the temperature. Using linearly implicit methods in time and adaptive multilevel finite elements in space, we are able to integrate efficiently the instationary nonlinear heat equation with high accuracy. Optimal heating is obtained by minimizing an integral object function which measures the distance between desired and model predicted temperatures. A sequence of minima is calculated from successively improved constant--rate perfusion models employing a damped Newton method in an inner iteration. We compare temperature distributions for two individual patients calculated on coarse and fine spatial grids and present numerical results of optimizations for a Sigma 60 Applicator of the BSD 2000 Hyperthermia System.

Description: We derive the fourth order difference equation satisfied by the associated of order $\;r\;$ of the classical orthogonal polynomials of a discrete variable.\\The coefficients of this equation are given in terms of the polynomials $\; \sigma\;$ and $\;\tau\;$ which appear in the discrete Pearson equation $\;\;\Delta(\sigma\;\rho)=\tau\;\rho\;\;$ defining the weight $\;\rho(x)\;$ of the classical discrete orthogonal polynomials.

Description: In this paper we present a short description of $q$-analogues of Gosper's, Zeilberger's, Petkov\v{s}ek's and related algorithms. Furthermore we introduce our corresponding MAPLE implementations and show how they can be applied to prove or even derive identities associated with $q$-series.

Description: The topic of the present paper bas been motivated by a recent computational approach to identify chemical conformations and conformational changes within molecular systems. After proper discretization, the conformations show up as almost invariant aggregates in reversible nearly uncoupled Markov chains. Most of the former work on this subject treated the direct problem: given the aggregates, analyze the loose coupling in connection with the computation of the stationary distribution (aggregation/disaggregation techniques). In contrast to that the present paper focuses on the inverse problem: given the system as a whole, identify the almost invariant aggregates together with the associated transition probabilites. A rather simple and robust algorithm is suggested and illustrated by its application to the n-pentane molecule.

Description: Recently, a novel concept for the computation of essential features of Hamiltonian systems (such as those arising in molecular dynamics) has been proposed. The realization of that concept was based on subdivision techniques applied to the Frobenius--Perron operator for the dynamical system. The present paper suggests an alternative but related concept based on statistical mechanics, which allows to attack realistic molecular systems. In a first step, the frequency of conformational changes is characterized in statistical terms leading to the definition of some Markov operator $T$ that describes the corresponding transition probabilities within the canonical ensemble. In a second step, a discretization of $T$ via hybrid Monte Carlo techniques (based on short term subtrajectories only) is shown to lead to a stochastic matrix $P$. With these theoretical preparations, an identification algorithm for conformations is applicable (to be presented elsewhere). Numerical results for the n-pentane molecule are given and interpreted.

Description: This paper gives a short introduction into combinatorial online optimization. It explains a few evaluation concepts of online algorithms, such as competitiveness, and discusses limitations in their application to real--world problems. The main focus, however, is a survey of combinatorial online problems coming up in practice, in particular, in large scale material flow and flexible manufacturing systems.

Description: Das Handbuch enthält eine ausführliche Einführung in das am ZIB für den Einsatz in der Museumsdokumentation entwickelte Datenbanksystem GOS.

Description: Ausgehend von einer Analyse der Fremddatenbedarfs in der Bibliotheksregion Berlin-Brandenburg wird überlegt, welche Fremddaten im neuen Kooperativen Bibliotheksverbund Berlin-Brandenburg (KOBV) in Zukunft an welchem Ort vorliegen sollten. Dabei wird konzeptionell eine Balance versucht zwischen den Daten, die zentral für die Region angeboten werden, den Daten, die die Bibliotheken (langfristig) über Z39.50 aus (verbund-) fremden Bibliotheken abrufen, und denjenigen Datenbeständen, die ausschließlich zur lokalen Nutzung vorliegen.

Description: Dieser Artikel faßt die Ergebnisse einer Arbeitsgruppe bestehend aus Bibliothekaren und Informatikern der Universitäts- und Hochschulbibliotheken aus Berlin und Brandenburg zusammen, welche sich im Frühjahr 1997 zusammengefunden hatte, um die Anforderungen an den Kooperativen Bibliotheksverbund Berlin-Brandenburg (KOBV) aus Sicht der betroffenen Institutionen zu diskutieren. Dieser Verbund verzichtet zugunsten einer verteilten Datenhaltung in den jeweiligen lokalen Bibliothekssystemen auf einen Zentralkatalog und realisiert statt dessen mittels einer Suchmaschine einen virtuellen Union-Katalog, der auch als OPAC im Internet zur Verfügung steht. Zusätzlich soll zur Unterstützung der Erwerbungs- und Katalogisierungsarbeit der wissenschaftlichen Bibliotheken ein Fremd- und Normdatenserver errichtet werden. Beschrieben werden neben den erforderlichen Internet-Schnittstellen (WWW, Z39.50), das Fremd- und Normdatenangebot als auch konkrete Anforderungen an die Suchmaschine. Dabei wird die Sicht der Bibliotheksmitarbeiter ebenso wie die der Bibliotheksbenutzer berücksichtigt.

Description: Von Januar 1995 bis Februar 1997 wurde am ZIB ein von der Robert Bosch Stiftung gefördertes Projekt zum Sammlungsmanagement für kulturgeschichtliche Museen in den neuen Bundesländern durchgeführt. In dem vorliegenden Abschlußbericht werden die Ziele, die Strategie, die Durchführung und die Ergebnisse des Projekts beschrieben.

Description: Von Januar 1995 bis Februar 1997 wurde am ZIB ein von der Robert Bosch Stiftung gefördertes Projekt zum Sammlungsmanagement für kulturgeschichtliche Museen in den neuen Bundesländern durchgeführt. Die vorliegende Systemanalyse beschreibt exemplarisch die Voraussetzungen und die notwendigen Arbeitsschritte für den Aufbau einer Dokumentation in einem Museum. Ein im Anhang wiedergegebener Datenfeldkatalog hilft beim "`sanften"' Übergang von einer papiergestützten zu einer computergestützten Dokumentation.

Description: Mobile telecommunication systems establish a large number of communication links with a limited number of available frequencies; reuse of the same or adjacent frequencies on neighboring links causes interference. The task to find an assignment of frequencies to channels with minimal interference is the frequency assignment problem. The frequency assignment problem is usually treated as a graph coloring problem where the number of colors is minimized, but this approach does not model interference minimization correctly. We give in this paper a new integer programming formulation of the frequency assignment problem, the orientation model, and develop a heuristic two-stage method to solve it. The algorithm iteratively solves an outer and an inner optimization problem. The outer problem decides for each pair of communication links which link gets the higher frequency and leads to an acyclic subdigraph problem with additional longest path restrictions. The inner problem to find an optimal assignment respecting an orientation leads to a min-cost flow problem.

Description: Polygonale Schädelmodelle bilden ein wichtiges Hilfsmittel für computergestützte Planungen im Bereich der plastischen Chirurgie. Wir beschreiben, wie derartige Modelle automatisch aus hochaufgelösten CT-Datensätzen erzeugt werden können. Durch einen lokal steuerbaren Simplifizierungsalgorithmus werden die Modelle so weit vereinfacht, daß auch auf kleineren Graphikcomputern interaktives Arbeiten möglich wird. Die Verwendung eines speziellen Transparenzmodells ermöglicht den ungehinderten Blick auf die bei der Planung relevanten Knochenstrukturen und läßt den Benutzer zugleich die Kopfumrisse des Patienten erkennen.

Description: Der Kooperative Bibliotheksverbund Berlin-Brandenburg (KOBV) wurde 1997 auf politische Initiative hin gegründet, um für die ressourcenreiche, aber elektronisch unzulänglich erschlossene Bibliotheksregion Berlin-Brandenburg eine moderne Informationsinfrastruktur zu schaffen. Auf der Basis eines Expertengutachtens wird sowohl in technischer als auch in organisatorischer Hinsicht ein neues Kooperationsmodell entwickelt, das auf den Prinzipien der Dezentralisierung, Deregulierung und Kooperation beruht. Der vorliegende Artikel ist das Ergebnis einer bibliothekarischen Arbeitsgruppe des KOBV, die von Dezember 1997 bis März 1998 das Modell des KOBV unter bibliothekarischen Gesichtspunkten diskutiert hat. Es werden erste Leitlinien festgelegt zu den Serviceleistungen des KOBV, zu den Prinzipien der Zusammenarbeit der Bibliotheken untereinander sowie zur Einbindung des Verbundes in das Bibliothekswesen der Bundesrepublik. Damit dient der Artikel zugleich der Positionsbestimmung des KOBV innerhalb des deutschen Bibliothekswesens.

Description: \\{\bf Zusammenfassung: }\noindent Die Steuerung von grafischen Ausgabegeräten erfordert oft mehr als ein oder zwei Optionen, wie man sie vom UNIX {\em lpr}-Kommando kennt. Hier bietet sich eine grafische Benutzungsschnittstelle zur übersichtlichen Einstellung aller möglichen Parameter und Optionen an. Wenn dieses Gerät zudem nur über eine besondere Treiber-Software zu bedienen ist und in einem heterogenen Intranet zur Verfügung gestellt werden soll, ist eine Steuerung mittels eines WWW-Servers naheliegend. Im Folgenden sollen Lösungsansätze diskutiert werden, die auf HTML/CGI- bzw. Java-Basis derartige Steuerung realisieren. {\small} It is often the case that graphical output devices need more than one or two control options like the UNIX {\em lpr}-command. A driver programme with a graphical user interface (GUI) can satisfy this requirement. If such a device shall be accessible in an heterogenous network a solution using a WWW-server can be used. Possible HTML/CGI resp. Java-based solutions are discussed in the following.

Description: Representing scientific data sets efficiently on external storage usually involves converting them to a byte string representation using specialized reader/writer routines. The resulting storage files are frequently difficult to interpret without these specialized routines as they do not contain information about the logical structure of the data. Avoiding such problems usually involves heavy-weight data format libraries or data base systems. We present a simple C++ library that allows to create and access data files that store structured data. The structure of the data is described by a data type that can be built from elementary data types (integer and floating-point numbers, byte strings) and composite data types (arrays, structures, unions). An abstract data access class presents the data to the application. Different actual data file structures can be implemented under this layer. This method is particularly suited to applications that require complex data structures, e.g. molecular dynamics simulations. Extensions such as late type binding and object persistence are discussed.

Description: In diesem Artikel geben wir einen Überblick über das Math-Net-Projekt. Wir berichten über die organisatorischen und technischen Vorgehensweisen beim Aufbau eines verteilten Informationssystems für die Mathematik in Deutschland.

Description: The paper supplies an alternative derivation of the exact boundary conditions needed for the solution of time-harmonic acoustic scattering problems modeled by the Helmholtz equation. The main idea is to consider the exterior domain problem as an initial value problem with initial data given on the boundary of a disc or sphere. The solution of the exterior domain problem is obtained via Laplace transformation techniques, where the asymptotic Sommerfeld radiation condition is reformulated accordingly.

Description: The paper discusses the approximation of scattered data on the sphere which is one of the major tasks in geomathematics. Starting from the discretization of singular integrals on the sphere the authors devise a simple approximation method that employs locally supported spherical polynomials and does not require equidistributed grids. It is the basis for a hierarchical approximation algorithm using differently scaled basis functions, adaptivity and error control. The method is applied to two examples one of which is a digital terrain model of Australia.

Description: In this article we present new results for families of orthogonal polynomials and special functions, that are determined by algorithmical approaches. In the first section, we present new results, especially for discrete families of orthogonal polynomials, obtained by an application of the celebrated Zeilberger algorithm. Next, we present algorithms for holonomic families $f(n,x)$ of special functions which possess a derivative rule. We call those families {\sl admissible}. A family $f(n,x)$ is holonomic if it satisfies a holonomic recurrence equation with respect to $n$, and a holonomic differential equation with respect to $x$, i.\ e. linear homogeneous equations with polynomial coefficients. The rather rigid property of admissibility has many interesting consequences, that can be used to generate and verify identities for these functions by linear algebra techniques. On the other hand, many families of special functions, in particular families of orthogonal polynomials, are admissible. We moreover present a method that generates the derivative rule from the holonomic representation of a holonomic family. % whenever one exists. As examples, we find new identities for the Jacobi polynomials and for the Whittaker functions, and for families of discrete orthogonal polynomials by the given approach. Finally, we present representations for the parameter derivatives of the Gegenbauer and the generalized Laguerre polynomials.

Description: In this paper the programs {\tt APPLYSYM}, {\tt QUASILINPDE} and {\tt DETRAFO} are described which aim at the utilization of infinitesimal symmetries of differential equations. The purpose of {\tt QUASILINPDE} is the general solution of quasilinear PDEs. This procedure is used by {\tt APPLYSYM} for the application of point symmetries for either \begin{itemize} \item calculating similarity variables to perform a point transformation which lowers the order of an ODE or effectively reduces the number of explicitly occuring independent variables in a PDE(-system) or for \item generalizing given special solutions of ODEs/PDEs with new constant parameters. \end{itemize} The program {\tt DETRAFO} performs arbitrary point- and contact transformations of ODEs/PDEs and is applied if similarity and symmetry variables have been found. The program {\tt APPLYSYM} is used in connection with the program {\tt LIEPDE} for formulating and solving the conditions for point- and contact symmetries which is described in LIEPDE(1992). The actual problem solving is done in all these programs through a call to the package {\tt CRACK} for solving overdetermined PDE-systems.

Description: Die Business Unit PC in Augsburg ist die zentrale Produktionsstätte der Siemens--Nixdorf Informationssysteme (SNI) AG für Personal Computer sowie für einige Periphärgeräte. Das Werk, entworfen nach modernen CIM/CAI--Konzepten (Computer Integrated Manufacturing/ Computer Aided Industry), wurde 1987 errichtet. Bald zeigte sich jedoch, daß es für ein zu geringes Produktionsvolumen ausgelegt war und einige Komponenten des Systems Engpässe im Produktionsbetrieb darstellen. Das Management suchte nach Möglichkeiten, den Produktionsfluß zu verbessern, ohne teure technische Änderungen am System vornehmen zu müssen. Eine Forschungsgruppe des Konrad--Zuse--Zentrums für Informationstechnik (die ehemals an der Universität Augsburg ansässig war) analysierte, unterstützt von einigen Studenten und Ingenieuren der SNI, den Produktionsfluß und lokalisierte Schwachstellen. Basierend auf diesen Erkenntnissen wurden mathematische Fragestellungen erarbeitet und auf mathematischen Optimierungsverfahren basierende Softwarepakete entwickelt, die jetzt teilweise bei SNI im Einsatz sind. Im folgenden werden einige dieser Fragestellungen, deren Modellierung und mathematische Behandlung beschrieben. Einige der Ansätze, die hier dargestellt werden sollen, sind teilweise schon in Grötschel [Grö92] angesprochen worden.

Description: Spiral-like patterns are an often observed phenomenon in chemical experiments such as the Belousov-Zhabotinskii reaction. The talk is concerned with a new PDE model whose solutions have the form of rotating spirals. In contrast to previous approaches it is based on a {\em scalar\/} reaction diffusion equation defined on a disk. A particular choice of boundary conditions leads to a non-selfadjoint operator which permits non-trivial dynamics. We study this equation using a combination of equivariant bifurcation theory and numerical simulations. The latter involves the direct simulation of the time dependent system as well as the computation of rotating waves and their stability.

Description: In this paper we develop a method for the simulation of wave propagation on artificially bounded domains. The acoustic wave equation is solved at all points away from the boundaries by a pseudospectral Chebychev method. Absorption at the boundaries is obtained by applying one-way wave equations at the boundaries, without the use of damping layers. The theoretical reflection coefficient for the method is compared to theoretical estimates of reflection coefficients for a Fourier model of the problem. These estimates are confirmed by numerical results. Modification of the method by a transformation of the grid to allow for better resolution at the center of the grid reduces the maximum eigenvalues of the differential operator. Consequently, for stability the maximum timestep is $O(1/N)$ as compared to $O(1/N^2)$ for the standard Chebychev method. Therefore, the Chebychev method can be implemented with efficiency comparable to that of the Fourier method. Moreover, numerical results presented demonstrate the superior performance of the new method.

Description: {\def\xnew{x^{\mbox{\tiny new}}}\def\Z{{{\rm Z}\!\! Z}}For every fixed set ${\cal F}\subseteq\{0,1\}^n$ the following problems are strongly polynomial time equivalent: given a feasible point $x\in\cal F$ and a linear objective function $c\in\Z^n$, \begin{itemize} \item find a feasible point $x^*\in\cal F$ that maximizes $cx$ (Optimization), \item find a feasible point $\xnew\in\cal F$ with $c\xnew〉cx$ (Augmentation), and \item find a feasible point $\xnew\in\cal F$ with $c\xnew〉cx$ such that $\xnew-x$ is ``irreducible''\\(Irreducible Augmentation). \end{itemize} This generalizes results and techniques that are well known for $0/1$--integer programming problems that arise from various classes of combinatorial optimization problems.}

Description: In the recent years symmetric chaos has been studied intensively. One knows which symmetries are admissible as the symmetry of an attractor and which transitions are possible. The numeric has been developed using equivariant functions for detection of symmetry and augmented systems for determination of transition points. In this paper we look at this from a sophisticated group theoretic point of view and from the view of scientific computing, i.e. efficient evaluation of detectives is an important point. The constructed detectives are based on Young's seminormal form for $S_n$. An application completes the paper.

Description: Orthogonal polynomials %like the Chebyshev polynomials can be calculated by computation of determinants, by the use of generating functions, in terms of Rodrigues formulas, by iterating recurrence equations, calculating the polynomial solutions of differential equations, through closed form representations and by other means. In this article, we give an overview about the efficiency of the above methods in Maple, Mathematica, and REDUCE. As a noncommercial package we include the MuPAD system.

Description: Many physical systems exhibit rapid motion coupled to a slowly varying motion. Often the rapid motion is associated with a stiff contribution in the potential energy function. In this context, the situation typically considered in the literature is the one with a strictly convex potential. Under some technical assumptions, one can then show that the slow motion is reproduced by a properly constrained system. In this paper we are concerned with a different situation: Often different time-scales can be found because of many local minima and barrier crossing between these minima. We suggest here to replace the detailed motion in the minima and the local barrier crossings by a statistical model which is then coupled to the slow equations of motion over long periods of time. This leads to Langevin type equations of motion subject to an appropriate time transformation.

Description: This paper presents some connections between test sets and valid inequalities of integer programs. The reason for establishing such relationships is the hope that information (even partial) on one of these objects can be used to get information on the other and vice versa. We approach this study from two directions: On the one hand we examine the geometric process by which the secondary polytope associated with a matrix $A$ transforms to the state polytope as we pass from linear programs that have $A$ as coefficient matrix to the associated integer programs. The second direction establishes the notion of classes of augmentation vectors parallel to the well known concept of classes of facet defining inequalities for integer programs. We show how certain inequalities for integer programs can be derived from test sets for these programs.

Description: This paper presents an explicit and symplectic integrator called PICKABACK for quantum-classical molecular dynamics. This integration scheme is time reversible and unitary in the quantum part. We use the Lie formalism in order to construct a formal evolution operator which then is split using the Strang splitting yielding the symplectic discretization PICHABACK. Finally the new method is compared with a hybrid method in application to two examples: a collinear collision with a quantum oscillator and additionally a photodissociation process of a collinear ArHCI-molecule.

Description: This paper makes use of statistical mechanics in order to construct effective potentials for Molecular Dynamics for systems with nonstationary thermal embedding. The usual approach requires the computation of a statistical ensemble of trajectories. In the context of the new model the evaluation of only one single trajectory is sufficient for the determination of all interesting quantities, which leads to an enormous reduction of computational effort. This single trajectory is the solution to a corrected Hamiltonian system with a new potential $\tilde{V}$. It turns out that $\tilde{V}$ can be defined as spatial average of the original potential $V$. Therefore, the Hamiltonian dynamics defined by $\tilde{V}$ is smoother than that effected by $V$, i.e. a numerical integration of its evolution in time allows larger stepsizes. Thus, the presented approach introduces a Molecular Dynamics with smoothed trajectories originating from spatial averaging. This is deeply connected to time--averaging in Molecular Dynamics. These two types of {\em smoothed Molecular Dynamics} share advantages (gain in efficiency, reduction of error amplification, increased stability) and problems (necessity of closing relations and adaptive control schemes) which will be explained in detail.

Description: Based on the concept of free energy, we give a Hamiltonian formulation for the torsion dynamics of macromolecules. The appropriate reaction coordinates for the free energy calculations are defined in terms of soft constraints as introduced in Brooks, B.R., Zhou, J., and Reich, S., Elastic molecular dynamics with flexible constraints, in preparation and Reich, S., Smoothed Dynamics of Highly Oscillatory Hamiltonian Systems, Physica D, to appear, 1995. We consider a few simplifications that allow one to calculate the free energy analytically and to write the corresponding equations of motion as a constrained Hamiltonian system. We also discuss a possible stochastic embedding of the reduced dynamics by means of a generalized Langevin approach.

Description: Integer stochastic linear programming is considered from the viewpoint of discontinuous optimization. After reviewing solution approaches via mollifier subgradients and decomposition we outline how to base a solution method on efficient pointwise calculation of the objective employing computer algebra.

Description: A set of adaptive algorithms for quadrature on multi-dimensional polyhedral domains is presented. Several kinds of refinement are discussed, covering local improvement of quadrature order and splitting the domain into sub-domains, resulting in isotropic, graded or anisotropic grids. The algorithms are pure local heuristics using no a priori knowledge or tuning parameters. This approach was motivated by results from finite element theory for optimal approximation results. Numerical experiments show the optimality of pure local greedy-like algorithms for singularity-type functions typically occurring in finite element computations.

Description: The first part of the report contains a lecture presented at ``Scientific Computing in der Theoretischen Physik'', a workshop organized by the DMV-Fachgruppe Scientific Computing in cooperation with the GAMM-Fachauschuß Scientific Computing at Freie Universit{ä}t Berlin in March 1994. To complete this lecture, a slightly modified version of TR 93-12 is appended.

Description: International Workshop with support of the Deutsche Forschungsgemeinschaft (DFG) and Max-Planck-Gesellschaft (MPG) Berlin (Dahlem), Germany, May 30 - June 2, 1995

Description: In this report, we present a collection of new REDUCE packages that recently have been developed. These are the packages {\tt FPS}, {\tt ZTRANS}, {\tt RESIDUE} and {\tt TRIGSIMP} on the following topics: \begin{itemize} \item[] FPS Calculation of differential equations and formal power series representations, in particular for orthogonal polynomials and special functions of the hypergeometric type. \item[] ZTRANS Calculation of the Z-Transformation and its inverse. % to be used for the solution of linear recurrence equations. \item[] RESIDUE Calculation of residues of meromorphic functions. \item[] TRIGSIMP Simplification of expressions involving trigonometric and hyperbolic functions. \end{itemize} % These packages can be obtained via anonymous {\tt ftp} from % {\tt } in the directories {\tt ..}, ) For each of these packages, a description in form of a \LaTeX\ file is distributed together with the package. These documentations are collected here. In a final chapter, we show how to solve some difficult problems with these packages, and how they usefully can be combined.

Description: Durch extrem steigende Preise für traditionelle wissenschaftliche Zeitschriften bei gleichzeitiger Stagnation der Bibliotheksetats an den Hochschulen und bei weltweit weiterhin anwachsenden Forschungsleistungen ist die adäquate Versorgung der Wissenschaften mit relevanter Literatur gefährdet. Dokumentenliefersysteme werden vielerorts als Lösung dieser ``Bibliothekskrise'' propagiert. Dieser Weg ist für den derzeitigen Literaturversorgungsmarkt sinnvoll, aber er bietet keine langfristig stabile Lösung. Wenn die Grundversorgung der Bibliotheken weiter schrumpft, wird Dokumentenlieferung in der zur Zeit üblichen bzw. geplanten Form die Kosten nur noch zusätzlich in die Höhe treiben. Wir plädieren in diesem Aufsatz für einen grundsätzlich neuen Ansatz. Wir sind der Meinung, da\ss{} einzig der Übergang auf elektronische Medien eine bezahlbare, umfassende und benutzerfreundliche Versorgung der Wissenschaftler mit Literatur sichern kann. Wir zeigen -- unter anderem anhand elektronischer Zeitschriften -- wie zum Beispiel durch Kooperation von Bibliotheken mit Fachbereichen und wissenschaftlichen Gesellschaften neue Wege der Informationsversorgung beschritten werden können. Dieser Vorschlag einer neuen Organisation des wissenschaftlichen Publikationswesen erfordert Umdenken in vielen Bereichen. Neue Organisationsformen sind erforderlich, Rechte müssen anders verteilt, Aufgaben auf andere Schultern geladen werden. Die Bibliotheken werden besonders betroffen sein. Aber für sie ist die konsequente Nutzung der sich rasch ausbreitenden Informationstechnik (darunter verstehen wir u. a. globale elektronische Netze, leistungsfähige Rechner, kostengünstige Speichermedien, benutzerfreundliche Such- und Retrieval-Systeme, Entwicklung weltweit akzeptierter Datenformate) eine wirkliche und möglicherweise die einzige Chance, ihrem Auftrag zur umfassenden Versorgung der Wissenschaften mit Literatur zu gesamtwirtschaftlich niedrigen Kosten weiterhin nachzukommen. Au\ss{}erdem bietet die Bereitstellung und Archivierung wissenschaftlicher Literatur auf elektronischem Wege bedeutende Vorteile gegenüber der traditionellen Dokumentation auf Papier, die im übrigen, falls erwünscht, weiterhin betrieben werden kann.

Description: Seit 1991 verfolgt die Berliner Wissenschaft verstärkt das Ziel, ihre Einrichtungen untereinander breitbandig mit Transferraten oberhalb von 34 Mb/s in Glasfasertechnik zu vernetzen. Im ersten Halbjahr 1995 ist es gelungen, die erste Stufe des Berliner Breitbandnetzes für die Wissenschaft ({\it Berlin Research Area Information Network - BRAIN}) aufzubauen. Dieser Bericht beschreibt die verschiedenen Phasen der Vernetzung der Wissenschaftseinrichtungen Berlins von den Anfängen im Jahre 1975 über die Planungen zum Breitbandnetz ab 1991 und die Realisierungsschritte durch die erfolgreiche Zusammenarbeit mit dem Landesamt für Informationstechnik Berlin (LIT) insbesondere bei der Verwendung von Glasfaserleitungen des Landes. Weiterhin werden der Aufbau des Berlin Regional Testbed in seiner Realisierung einschliesslich seiner Anwendungsprojekte mit Stand Juni 1995 und sodann die Pläne der Berliner Wissenschaftseinrichtungen für die zukünftige breitbandige Vernetzung einer Vielzahl von Standorten als allumfassendes Berlin Research Area Information Network dargestellt.

Description: KASKADE 3.0 was developed for the solution of partial differential equations in one, two, or three space dimensions. Its object-oriented implementation concept is based on the programming language C++$\,$.~Adaptive finite element techniques are employed to provide solution procedures of optimal computational complexity. This implies a posteriori error estimation, local mesh refinement and multilevel preconditioning. The program was designed both as a platform for further developments of adaptive multilevel codes and as a tool to tackle practical problems. Up to now we have implemented scalar problem types like stationary or transient heat conduction. The latter one is solved with the Rothe method, enabling adaptivity both in space and time. Some nonlinear phenomena like obstacle problems or two-phase Stefan problems are incorporated as well. Extensions to vector-valued functions and complex arithmetic are provided. %Such free boundary problems ... We have implemented several iterative solvers for both symmetric and unsymmetric systems together with multiplicative and additive multilevel preconditioners. Systems arising from the nonlinear problems can be solved with lately developed monotone multigrid methods. %An object-oriented concept was chosen for KASKADE~3.0, based on the programming %language C++$\,$. This should provide the desired extensibilty and clearly %reflect the structure of the code. %A direct sparse matrix solver (Harwell MA28) is included.

Description: Die vorliegende Arbeit ist die (z.T.~wesentlich) erweiterte Fassung eines Vortrages auf dem Deutschen Dokumentartag im September 1995 an der Fachhochschule Potsdam. Unser Ziel ist eine Bestandsaufnahme der gegenwärtigen Entwicklungen auf dem Gebiet der elektronischen Information und Kommunikation. Wir diskutieren Chancen und Risiken, beleuchten gesellschaftliche Rahmenbedingungen - vor allem im Vergleich mit den Vereinigten Staaten von Amerika - und skizzieren Aufgaben im Bereich von Forschung, Staat und Wirtschaft, die unserer Meinung nach noch zu bewältigen sind. Wir führen insbesondere in Gebiete ein, die vermutlich in naher Zukunft die Landschaft des Dokumentierens und Archivierens wesentlich verändern werden. Wir benutzen dabei häufig Beispiele und Modellvorstellungen aus der Mathematik, unserem eigenen Fachgebiet, die u.a. zeigen, wie Elemente des Informierens, Dokumentierens und Archivierens durch die neuen Technologien der elektronischen Datenverarbeitung und Kommunikation ineinander flie\"sen. Mehr Leistung kann mit geringeren Kosten erzielt werden. Wir schliessen mit einer Auflistung von neuen Perspektiven und Möglichkeiten zum Handeln in diesem Bereich.

Description: KASKADE 3.x was developed for the solution of partial differential equations in one, two, or three space dimensions. Its object-oriented implementation concept is based on the programming language C++$\,$.~Adaptive finite element techniques are employed to provide solution procedures of optimal computational complexity. This implies a posteriori error estimation, local mesh refinement and multilevel preconditioning. The program was designed both as a platform for further developments of adaptive multilevel codes and as a tool to tackle practical problems. Up to now we have implemented scalar problem types like stationary or transient heat conduction. The latter one is solved with the Rothe method, enabling adaptivity both in space and time. Some nonlinear phenomena like obstacle problems or two-phase Stefan problems are incorporated as well. Extensions to vector-valued functions and complex arithmetic are provided. This report helps to work with KASKADE Especially we \begin{itemize} \setlength{\parskip}{0ex} \item [{\bf --}] study a set of examples, \item [{\bf --}] explain how to define a user's problem and \item [{\bf --}] introduce a graphical user interface. \end{itemize} We are extending this guide continuously. The latest version is available by network.

Description: {\begin{footnotesize} Dieser Artikel beschreibt die ersten Schritte auf dem Wege zu einem Verteilten Informationssystem für die Mathematik, das von der ``Deutschen Mathematiker-Vereinigung'' (DMV) vorbereitet wird. Die Darstellung erfolgt aus zwei unterschiedlichen Perspektiven. Der erste Teil soll vor allem Lesern, die an der Motivation des Vorhabens und den organisatorischen Rahmenbedingungen interessiert sind, einen Zugang zu den zugrundeliegenden technischen Ideen bieten. Er skizziert zunächst die wissenschaftliche Zielsetzung des geplanten Vorhabens. Dann diskutiert er das Verteilte Informationssystem als Kombination aus einem elektronischen Nachrichtensystem (auf der Basis von E-mail), einem globalen Hypertextsystem (das die Informationsangebote der Partner des Projekts miteinander vernetzt) und einer verteilten, objektorientierten Datenbank (mit Interfaces zu den bereits genannten Komponenten). Dieser Teil schliesst mit einer knappen Betrachtung der Verhältnisse (auch der Chancen, Kosten einzusparen), die beim Übergang von traditionellen zu elektronischen Publikationsformen zu erwarten sind. Er führt insbesondere neue Möglichkeiten an, das geplante System auch für Zwecke des ``Zentralblatt für Mathematik'' einzusetzen. Der zweite Teil richtet sich an den eher technisch interessierten Leser. Er diskutiert einen ersten Vorschlag zur Strukturierung der bei den Partnern verteilt vorliegenden Informationsangebote -- vorwiegend aus Nutzersicht, d.h. möglichst unabhängig von den Idiosynkrasien der heute im Internet gegebenen Informationssysteme. Er enthält die technischen Kerngedanken zur Realisierung einer homogenen Informationsinfrastruktur bei den Partnern, die ein verteiltes und gleichzeitig hierachisches Retrieval in den Informationsangeboten der Mathematik in Deutschland ermöglichen soll. Dieser Teil benennt erste Chancen zur Implementierung innerhalb der Hyper-G- und, als Fernziel, auch der WWW-Welt. Er zeigt aber, neben den neuen Möglichkeiten, auch Risiken und Grenzen der Machbarkeit mit heutigen Mitteln auf. Die gesamte Darstellung orientiert sich an den Inhalten der bereits an anderer Stelle ausführlich vorgestellten Teilaufgaben und Teilprojekte und leitet daraus sowohl die vorgeschlagene Informationsstruktur als auch die technischen Mittel ab. Die wissenschaftlichen Inhalte und organisatorischen Ziele des Verteilten Informationssystems wurden in einer breiten (auch elektronisch geführten) Diskussion im Kreise der potentiellen Partner des Projekts ermittelt, insbesondere der Fachinformationsbeauftragten der Mathematik. Eine Anlage stellt eine vergleichende Betrachtung der Kosten auf, die einem mathematischen Fachbereich oder Forschungsinstitut bei der Weitergabe seiner wissenschaftlichen Reports auf Papier bzw. auf elektronischem Wege entstehen. \end{footnotesize}}

Description: Die Arbeit beschreibt Konzept, Struktur und Ausstattung des ZIB. Übergeordnetes Ziel des ZIB ist die Beschleunigung des {\it Know-how Transfers} aus der mathematischen Grundlagenforschung über die Entwicklung von Algorithmen und Software bis hin zur tatsächlichen Nutzung in der Industrie. In der Tat ist Computational Mathematics inzwischen zu einer der wichtigsten {\it Schlüsseltechnologien} geworden, die nicht zuletzt im Zusammenhang mit der Standort-Diskussion eine wichtige Rolle spielt und vermehrt spielen wird. Dazu müssen Methodenentwicklung und Rechenzentrum auf höchstem Niveau sowie interdisziplinäre Forschung möglichst vereint in einer Institution mit enger Anbindung an ein universitäres Umfeld realisiert sein. Das Konrad-Zuse-Zentrum hat die wesentlichen Voraussetzungen als SC Zentrum bereits geschaffen; ein Ausbau zum HPSC Zentrum wäre eine natürliche Entwicklung - falls die Politik diese Chance rechtzeitig begreift!

Description: Line Integral Convolution (LIC) is a powerful technique for generating striking images and animations from vector data. Introduced in 1993, the method has rapidly found many application areas, ranging from computer arts to scientific visualization. Based upon locally filtering an input texture along a curved stream line segment in a vector field, it is able to depict directional information at high spatial resolutions. We present a new method for computing LIC images, which minimizes the total number of stream lines to be computed and thereby reduces computational costs by an order of magnitude compared to the original algorithm. Our methods utilizes fast, error-controlled numerical integrators. Decoupling the characteristic lengths in vector field grid, input texture and output image, it allows to compute filtered images at arbitrary resolution. This feature is of great significance in computer animation as well as in scientific visualization, where it can be used to explore vector data by smoothly enlarging structure of details. We also present methods for improved texture animation, employing constant filter kernels only. To obtain an optimal motion effect, spatial decay of correlation between intensities of distant pixels in the output image has to be controlled. This is achieved by blending different phase shifted box filter animations and by adaptively rescaling the contrast of the output frames.

Description: {\def\N{{\mbox{{\rm I\kern-0.22emN}}}}In this paper we introduce a multivariate grading of the toric ideal associated with the integer program $min \{ cx : Ax = b, x \in \N^n \}$, and a truncated Buchberger algorithm to solve the program. In the case of $max \{ cx : Ax \leq b, x \leq u, x \in \N^n \}$ in which all data are non-negative, this algebraic method gives rise to a combinatorial algorithm presented in UWZ94}.

Description: The aim of this paper is to demonstrate a specific application of Computer Algebra to bifurcation theory with symmetry. The classification of different bifurcation phenomena in case of several parameters is automated, based on a classification of Gröbner bases of possible tangent spaces. The computations are performed in new coordinates of fundamental invariants and fundamental equivariants, with the induced weighted ordering. In order to justify the approach the theory of intrinsic modules is applied. Results for the groups $D_3, Z_2,$ and $ Z_2\times Z_2$ demonstrate that the algorithm works independent of the group and that new results are obtained.

Description: Recently, Todorov and Wilf independently realized that de Branges' original proof of the Bieberbach and Milin conjectures and the proof that was later given by Weinstein deal with the same special function system that de Branges had introduced in his work. In this article, we present an elementary proof of this statement based on the defining differential equations system rather than the closed representation of de Branges' function system. Our proof does neither use special functions (like Wilf's) nor the residue theorem (like Todorov's) nor the closed representation (like both), but is purely algebraic. On the other hand, by a similar algebraic treatment, the closed representation of de Branges' function system is derived. Our whole contribution can be looked at as the study of properties of the Koebe function. Therefore, in a very elementary manner it is shown that the known proofs of the Bieberbach and Milin conjectures can be understood as a consequence of the Löwner differential equation, plus properties of the Koebe function.

Description: {\begin{footnotesize} This thesis is concerned with structural properties and the stability behaviour of two-stage stochastic programs. Chapter~1 gives an introduction into stochastic programming and a summary of the main results of the thesis. In Chapter~2 we present easily verifiable sufficient conditions for the strong convexity of the expected-recourse function in a stochastic program with linear complete recourse. Different levels of randomness in the data are considered. We start with models where only the right-hand side of the constraints is random and extend these results to the situation where also the technology matrix contains random entries. The statements on strong convexity imply new stability estimates for sets of optimal solutions when perturbing the underlying probability measure. We work out Hölder estimates (in terms of the $\mbox{L}_1$-Wasserstein distance) for optimal solution sets to linear recourse models with random technology matrix. In Chapter~3 ({\it joint work with Werner Römisch, Berlin}) we are aiming at the Lipschitz stability of optimal solution sets to linear recourse models with random right-hand side. To this end , we first adapt the distance notion for the underlying probability measures to the structure of the model and derive a Lipschitz estimate for optimal solutions based on that distance. Here, the strong convexity established in Chapter~2 turns out as an essential assumption. For applications, however, a Lipschitz estimate with respect to a more accesssible probability distance is desirable. Structural properties of the expected-recourse function finally permit such an estimate in terms of the Kolmogorov-Smirnov distance of linear transforms of the underlying measures. The general analysis is specified to estimation via empirical measures. We obtain a law of iterated logarithm, a large deviation estimate and an estimate for the asymptotic distribution of optimal solution sets. Chapters~4 and~5 deal with two-stage linear stochastic programs where integrality constraints occur in the second stage. In Chapter~4 we study basic continuity properties of the expected-recourse function for models with random right-hand side and random technology matrix. The joint continuity with respect to the decision variable and the underlying probability measure leads to qualitative statements on the stability of local optimal values and local optimal solutions. In Chapter~5 we demonstrate that a variational distance of probability measures based on a suitable Vapnik-\v{C}ervonenkis class of Borel sets leads to convergence rates of the Hölder type for the expected recourse as a function of the underlying probability measure. The rates carry over to the convergence of local optimal values. As an application we again consider estimation via empirical measures. Beside qualitative asymptotic results for optimal values and optimal solutions we obtain a law of iterated logarithm for optimal values. \end{footnotesize}}

Description: Dynamical simulation of industrially relevant processes strongly advises the use of algorithms, which are {\em adaptive} both in time and in space discretization. The paper presents two alternatives: (a) a fully adaptive method of lines approach, which is based on finite difference methods and essentially applicable to 1D problems; (b) a fully adaptive Rothe method, which is based on a fast multilevel finite element method and applicable to 1D up to 3D.

Description: A theoretical investigation of the dynamic properties of integrated optical Er--doped waveguide lasers is presented. It includes the construction of a physical model and of numerical techniques which allow reliable simulations of the dynamical behaviour of the laser signal depending on essential parameters of the laser device and on its external, time--dependent pump radiation. Therefore, a physical theory is developed which describes the propagation of light and its interaction with the active substrate in the laser cavity. This is realized in two steps. First, a {\em fundamental model} based on Maxwell's equations and on rate equations for the transitions in the active medium is constructed. Since this turns out to prohibit reliable simulations, it is, in a second step, reformulated via averaging in time and space which suppresses the fluctuations on the fastest time scales but represents them correctly. For this {\em reduced model} reliable and efficient simulation techniques using adaptive control schemes are designed and implemented. We apply the linear--implicit Euler discretization with extrapolation in time and a multilevel quadrature scheme in space. Finally, the model is justified in comparison with experimental observations in four cases of technological relevance.

Description: The paper analyzes a splitting technique into fast and slow dynamical components of ODE systems as suggested by {\sc Maas and Pope} recently. Their technique is based on a real block -- Schur decomposition of the Jacobian of the right hand side of the ODE. As a result of the analysis, a computationally cheap monitor for the possible necessary recovering of the splitting is derived by singular perturbation theory. Numerical experiments on moderate size, but challenging reaction kinetics problems document the efficiency of the new device within a linearly-implicit stiff integrator.