Library

Description: Zeitschriften und andere Medien werden in wachsendem Maße elektronisch publiziert. Hier entsteht für die Bibliotheken, welche diese Online-Publikationen ihren Lesern zur Verfügung stellen, ein neuer Bereich der Informationsvermittlung. Mit dem aufkommenden Standard der OpenURL ergeben sich neue Möglichkeiten, dem Benutzer weiterführende Links und Dienste anzubieten. Das Document-Linking-System SFX der Firma Ex Libris ist die erste und bekannteste Anwendung, die ein Managementsystem fr die Auswertung der OpenURL implementiert. Im Rahmen eines Projektes hat die Zentrale des Kooperativen Bibliotheksverbundes Berlin-Brandenburg (KOBV) eine Evaluation von SFX durchgeführt. Als Ergebnis der Evaluation sollten Einsatzmöglichkeiten von SFX für die KOBV-Suchmaschine und in den lokalen Bibliothekssystemen und Informationsportalen aufgezeigt werden. Im Verlauf des Projektes hat sich das Produkt SFX als eine stabile Anwendung erwiesen, die dem Benutzer interessante zusätzliche Dienste bieten kann.

Description: In this work we present an approach for the sensitivity analysis of linearly-implicit differential-algebraic equation systems. Solutions for both, states and sensitivities are obtained by applying an extrapolated linearly implicit Euler discretization scheme. This approach is compared to the widely used sensitivity extensions of multi-step BDF methods by means of case studies. Especially, we point out the benefit of this method in the context of dynamic optimization using the sequential approach.

Description: Decomposition of the high dimensional conformational space of bio-molecules into metastable subsets is used for data reduction of long molecular trajectories in order to facilitate chemical analysis and to improve convergence of simulations within these subsets. The metastability is identified by the Perron-cluster cluster analysis of a Markov process that generates the thermodynamic distribution. A necessary prerequisite of this analysis is the discretization of the conformational space. A combinatorial approach via discretization of each degree of freedom will end in the so called ''curse of dimension''. In the following paper we analyze Hybrid Monte Carlo simulations of small, drug-like biomolecules and focus on the dihedral degrees of freedom as indicators of conformational changes. To avoid the ''curse of dimension'', the projection of the underlying Markov operator on each dihedral is analyzed according to its metastability. In each decomposition step of a recursive procedure, those significant dihedrals, which indicate high metastability, are used for further decomposition. The procedure is introduced as part of a hierarchical protocol of simulations at different temperatures. The convergence of simulations within metastable subsets is used as an ''a posteriori'' criterion for a successful identification of metastability. All results are presented with the visualization program AmiraMol.

Description: The adaptive finite element code {\sc Kardos} solves nonlinear parabolic systems of partial differential equations. It is applied to a wide range of problems from physics, chemistry, and engineering in one, two, or three space dimensions. The implementation is based on the programming language C. Adaptive finite element techniques are employed to provide solvers of optimal complexity. This implies a posteriori error estimation, local mesh refinement, and preconditioning of linear systems. Linearely implicit time integrators of {\em Rosenbrock} type allow for controlling the time steps adaptively and for solving nonlinear problems without using {\em Newton's} iterations. The program has proved to be robust and reliable. The user's guide explains all details a user of {\sc Kardos} has to consider: the description of the partial differential equations with their boundary and initial conditions, the triangulation of the domain, and the setting of parameters controlling the numerical algorithm. A couple of examples makes familiar to problems which were treated with {\sc Kardos}. We are extending this guide continuously. The latest version is available by network: {\begin{rawhtml} 〈A href="http://www.zib.de/Numerik/software/kardos/"〉 〈i〉 Downloads.〈/i〉〈/a〉 \end{rawhtml}}

Description: This article studies the relation of the two scientific languages Chemistry and Mathematics via three selected comparisons: (a) QSSA versus dynamic ILDM in reaction kinetics, (b) lumping versus discrete Galerkin methods in polymer chemistry, and (c) geometrical conformations versus metastable conformations in drug design. The common clear message from these comparisons is that chemical intuition may pave the way for mathematical concepts just as chemical concepts may gain from mathematical precisioning. Along this line, significant improvements in chemical research and engineering have already been possible -- and can be further expected in the future from the dialogue between the two scientific languages.

Description: Several sets of reductions rules are known for preprocessing a graph when computing its treewidth. In this paper, we give reduction rules for a weighted variant of treewidth, motivated by the analysis of algorithms for probabilistic networks. We present two general reduction rules that are safe for weighted treewidth. They generalise many of the existing reduction rules for treewidth. Experimental results show that these reduction rules can significantly reduce the problem size for several instances of real-life probabilistic networks.

Description: Signaling is crucial to the operation of modern telecommunication networks. A breakdown in the signaling infrastructure typically causes customer service failures, incurs revenue losses, and hampers the company image. Therefore, the signaling network has to be highest reliability and survivability. This in particular holds for the routers in such a network, called \textit{signaling transfer points\/} (STPs). The robustness of an STP can be improved by equally distributing the load over the internal processing units. Several constraints have to be taken into account. The load of the links connected to a processing unit changes over time introducing an imbalance of the load. In this paper, we show how integer linear programming can be applied to reduce the imbalance within an STP, while keeping the number of changes small. Two alternative models are presented. Computational experiments validate the integer programming approach in practice. The GSM network operator E-Plus saves substantial amounts of time and money by employing the proposed approach.

Description: In the problem of \emph{Online Call Admission in Optical Networks}, briefly called \textsc{oca}, we are given a graph $G=(V,E)$ together with a set of wavelengths~$W$ and a finite sequence $\sigma=r_1,r_2,\dots$ of calls which arrive in an online fashion. Each call~$r_j$ specifies a pair of nodes to be connected and an integral demand indicating the number of required lightpaths. A lightpath is a path in~$G$ together with a wavelength~$\lambda \in W$. Upon arrival of a call, an online algorithm must decide immediately and irrevocably whether to accept or to reject the call without any knowledge of calls which appear later in the sequence. If the call is accepted, the algorithm must provide the requested number of lightpaths to connect the specified nodes. The essential restriction is the wavelength conflict constraint: each wavelength is available only once per edge, which implies that two lightpaths sharing an edge must have different wavelengths. Each accepted call contributes a benefit equal to its demand to the overall profit. The objective in \textsc{oca} is to maximize the overall profit. Competitive algorithms for \textsc{oca} have been known for the special case where every call requests just a single lightpath. In this paper we present the first competitive online algorithms for the general case of larger demands.

Description: Traditional optimization techniques assume, in general, knowledge of all data of a problem instance. There are many cases in practice, however, where decisions have to be made before complete information about the data is available. In fact, it may be necessary to produce a part of the problem solution as soon as a new piece of information becomes known. This is called an \emph{online situation}, and an algorithm is termed \emph{online}, if it makes a decision (computes a partial solution) whenever a new piece of data requests an action. \emph{Competitive analysis} has become a standard yardstick to measure the quality of online algorithms. One compares the solution produced by an online algorithm to that of an optimal (clairvoyant) offline algorithm. An online algorithm is called $c$-competitive if on every input the solution it produces has cost'' at most $c$~times that of the optimal offline algorithm. This situation can be imagined as a game between an online player and a malicious adversary. Although competitive analysis is a worst-case analysis and henceforth pessimistic, it often allows important insights into the problem structure. One can obtain an idea about what kind of strategies are promising for real-world systems and why. On the other hand there are also cases where the offline adversary is simply too powerful and allows only trivial competitiveness results. This phenomenon is called hitting the triviality barrier''. We investigate several online problems by means of competitive analysis. We also introduce new concepts to overcome the weaknesses of the standard approach and to go beyond the triviality barrier.

Description: The paper deals with the two-class priority M/M/1 system, where the prioritized class-1 customers are served under FCFS preemptive resume discipline and may become impatient during their waiting for service with generally distributed maximal waiting times but finite expectation. The class-2 customers have no impatience. The required mean service times may depend on the class of the customer. As the dynamics of class-1 customers are related to the well analyzed M/M/1+GI system, our aim is to derive characteristics for class-2 customers and for the whole system. The solution of the balance equations for the partial probability generating functions of the detailed system state process is given in terms of the weak solution of a family of boundary value problems for ordinary differential equations. By means of this solution formulae for the joint occupancy distribution and for the sojourn and waiting times of class-2 customers are derived generalizing results recently obtained by Choi et al. in case of deterministic maximal waiting times. For deterministic maximal waiting times partially new explicit formulae are given.

Description: The bio-heat transfer equation is a macroscopic model for describing the heat transfer in microvascular tissue. So far the deduction of the Helmholtz term in the bio-heat transfer equation is not co role. In view of a future numerical application of this new mathematical model to treatment planning in hyperthermia we derive asymptotic estimates for first and second order correctors.

Description: Mixed integer programs ($MIPs$) are commonly solved with branch and bound algorithms based on linear programming. The success and the speed of the algorithm strongly depends on the strategy used to select the branching variables. Today's state-of-the-art strategy is called \emph{pseudocost branching} and uses information of previous branchings to determine the current branching. We propose a modification of \emph{pseudocost branching} which we call \emph{history branching}. This strategy has been implemented in $SIP$, a state-of-the-art $MIP$ solver. We give computational results that show the superiority of the new strategy.

Description: We consider the design of transparent optical networks from a practical perspective. Network operators aim at satisfying the communication demands at minimum cost. Such an optimization involves three interdependent planning issues: the dimensioning of the physical topology, the routing of lightpaths, and the wavelength assignment. Further topics include the reliability of the configuration and sparse wavelength conversion for efficient use of the capacities. In this paper, we investigate this extensive optical network design task. Using a flexible device-based model, we present an integer programming formulation that supports greenfield planning as well as expansion planning on top of an existing network. As solution method, we propose a suitable decomposition approach that separates the wavelength assignment from the dimensioning and routing. Our method in particular provides a lower bound on the total cost which allows to rate the solution quality. Computational experiments on realistic networks approve the solution approach to be appropriate.

Description: Today's telecommunication networks are configured statically. Whenever a connection is established, the customer has permanent access to it. However, it is observed that usually the connection is not used continuously. At this point, dynamic provisioning could increase the utilization of network resources. WDM based Optical Transport Networks (OTNs) will shortly allow for fast dynamic network reconfiguration. This enables optical broadband leased line services on demand. Since service requests competing for network resources may lead to service blocking, it is vital to use appropriate strategies for routing and wavelength assignment in transparent optical networks. We simulate the service blocking probabilities of various dynamic algorithms for this problem using a well-founded traffic model for two realistic networks. One of the algorithms using shortest path routings performs best on all instances. Surprisingly, the tie-breaking rule between equally short paths in different wavelengths decides between success or failure.

Description: Nachdem mit der KOBV-Suchmaschine die Online-Recherche in den wichtigsten Berliner und Brandenburgischen Bibliotheken realisiert ist, gehört der Aufbau der Online-Fernleihe als einer neuen, nutzerfreundlichen Dienstleistung zu den drängendsten Desideraten des KOBV. Dem Nutzer soll ein komfortabler Service geboten werden, der ihm im Anschluss an eine erfolgreiche Recherche die nahtlose - per Knopfdruck ausgelöste - Fernleih-Bestellung auf das gewünschte Medium erlaubt. Gleichzeitig trägt die Ablösung des traditionellen, per Post und Bücherauto versandten Roten Fernleihscheines durch eine sekundenschnelle Online-Kommunikation zu einer erheblichen Beschleunigung des Fernleih-Verfahrens bei. Der KOBV beteiligt sich an der Initiative der deutschen Bibliotheksverbünde zur Automatisierung und Beschleunigung der Fernleihe. Die Realisierung soll im KOBV in einem zweistufigen Verfahren erfolgen: (1) verbundinterne Fernleihe im KOBV und (2) verbundübergreifende Fernleihe in der Zusammenarbeit mit den anderen Verbünden. Eine Verbund-Fernleih-Software für den KOBV muss insbesondere den KOBV-spezifischen Gegebenheiten genügen, die in dieser Form in den anderen deutschen Verbünden nicht anzutreffen sind. Im Jahre 2001 hat eine KOBV-Arbeitsgruppe Spezifikationen für eine Verbund-Fernleih-Software erarbeitet, in der die Besonderheiten des KOBV mit berücksichtigt sind. Beim Aufbau der automatisierten Fernleihe als einer regulären KOBV-Dienstleistung geht es nicht allein darum, einen schnellen, komfortablen Service für Nutzer einzurichten, sondern darüber hinaus um eine weitreichende Rationalisierung innerhalb der Bibliotheken. Das vorliegende Spezifikationspapier zielt auf beide Faktoren ab, indem es die Fernleihe als integrierten Dienst entwirft, der von der Bestellung bis zur Bereitstellung des Mediums in der gebenden Bibliothek automatisiert - ohne manuelles Eingreifen der Fernleihstelle - abläuft: die jetzige manuell durchgeführte Fernleihe wird durch die automatisierte Fernleihe abgelöst.

Description: In the online traveling salesman problem $OLTSP$ requests for visits to cities arrive online while the salesman is traveling. We study the $F{\_max}-OLTSP$ where the objective is to minimize the maximum flow time. This objective is particularly interesting for applications. Unfortunately, there can be no competitive algorithm, neither deterministic nor randomized. Hence, competitive analysis fails to distinguish online algorithms. Not even resource augmentation which is helpful in scheduling works as a remedy. This unsatisfactory situation motivates the search for alternative analysis methods. We introduce a natural restriction on the adversary for the $F{\_max}-OLTSP$ on the real line. A \emph{non-abusive adversary} may only move in a direction if there are yet unserved requests on this side. Our main result is an algorithm which achieves a constant competitive ratio against the non-abusive adversary.

Description: While attribute-value pairs are a popular method to name objects, information retrieval from those attribute-based namespaces is not an easy task. The user has to recall correct attribute names and values and master the syntax and semantics of query formulation. This paper describes hierarchical structures in attribute-based namespaces, shows how to extract them efficiently and evaluates the quality of these structures in an user experiment. It proposes an user interface for browsing attribute-named object sets which makes this task resemble todays file-system browsers and compares the usability of this interface to normal form-based methods in an user study.

Description: In this paper, we quantify and discuss the physical and surface chemical processes leading to the formation, temporal evolution and sedimentation of dust grains in brown dwarf and giant gas planet atmospheres: nucleation, growth, evaporation and gravitational settling. Considering dust particles of arbitrary sizes in the different hydrodynamical regimes (free molecular flow, laminar flow, turbulent flow), we evaluate the equilibrium drift velocities (final fall speeds) and the growth rates of the particles due to accretion of molecules. We show that a depth-dependent maximum size of the order of $a_{\rm max}\!\approx\!1\,\mu{\rm m\,(upper\ regions)} \ldots 100\,\mu{\rm m\,(lower\ regions)}$ exists, which depends on the condensate and the stellar parameters, beyond which gravitational settling is faster than growth. Larger particles can probably not be formed and sustained in brown dwarf atmospheres. We furthermore argue that the acceleration towards equilibrium drift is always very fast and that the temperature increase of the grains due to the release of latent heat during the growth process is negligible. Based on these findings, we formulate the problem of dust formation coupled to the local element depletion/enrichment of the gas in brown dwarf atmospheres by means of a system of partial differential equations. These equations state an extension of the moment method developed by Gail\plus Sedlmayr\,(1988) with an additional advective term to account for the effect of size-dependent drift velocities of the grains. A dimensionless analysis of the new equations reveals a hierarchy of nucleation $\to$ growth $\to$ drift $\to$ evaporation, which characterises the life cycle of dust grains in brown dwarf atmospheres. The developed moment equations can be included into hydrodynamics or classical stellar atmosphere models. Applications of this description will be presented in a forthcoming paper of this series.

Description: Global grid environments do not only provide massive aggregated computing power but also an unprecedented amount of distributed storage space. Unfortunately, dynamic changes caused by component failures, local decisions, and irregular data updates make it difficult to efficiently use this capacity. In this paper, we address the problem of improving data availability in the presence of unreliable components. We present an analytical model for determining an optimal combination of distributed replica catalogs, catalog sizes, and replica servers. Empirical simulation results confirm the accuracy of our theoretical analysis. Our model captures the characteristics of highly dynamic environments like peer-to-peer networks, but it can also be applied to more centralized, less dynamic grid environments like the European {\em DataGrid}.

Description: Das Management von großen Datenmengen spielt eine immer wichtigere Rolle, wie aktuelle Entwicklungen in der Hochenergiephysik [2] zeigen. Für das DataGrid-Projekt zum Beispiel ist es notwendig, große Datenmengen auf mehrere Rechenzentren in Europa zu verteilen und die Daten untereinander zu synchronisieren. Auch innerhalb von Clustern gewinnen mit zunehmender Anzahl der Knoten Werkzeuge zur effizienten Synchronisation und Verteilung von Daten an Bedeutung. Im Rahmen dieser Arbeit wurde ein effizientes Verfahren zur Synchronisation von verteilten Verzeichnisstrukturen entwickelt und implementiert. Mit diesem Verfahren ist es möglich, unabhängige Änderungen an beliebigen Repositories gleichzeitig durchzuführen. Das Verfahren benötigt keine zentrale Instanz, wodurch eine gegenüber vielen existierenden Verfahren verbesserte Skalierbarkeit erreicht werden konnte. Dabei wurden Erkenntnisse aus der Graphentheorie eingesetzt und weiterentwickelt, um die Netzwerktopolo-gie und -handbreiten zwischen den Rechnern zu berücksichtigen. Durch die Verwendung einer Offline-Synchronisation werden Änderungen erst dann an andere Rechner propagiert, wenn der Nutzer dies anstößt. Das kann zum Beispiel nach einer abgeschlossenen Transaktion, die Änderungen an mehreren Dateien beinhaltet, angemessen sein.

Description: Current developments in high energy physics [2] show that the management of large datasets plays an important role. For the DataGrid project it is necessary to distribute large datasets over several computing centers all over Europe and to synchronize these datasets. Within clusters tools for efficient synchronization and distribution of data become more important, too. In this thesis, a method to synchronize distributed directory structures was developed and implemented which makes it possible to perform independent changes to arbitrary repositories simultaneously. This method needs no central instance and therefore the presented system achieves a better scalability than many existing systems. Knowledge from graph theory was used and improved to take the network topology and the network bandwidth between the computers into account. By using offline synchronization, changes will only be propagated when the user initiates it. This can be reasonable after a completed transaction which consists of changes on several files.

Description: An instance of the \emph{maximum coverage} problem is given by a set of weighted ground elements and a cost weighted family of subsets of the ground element set. The goal is to select a subfamily of total cost of at most that of a given budget maximizing the weight of the covered elements. We formulate the problem on graphs: In this situation the set of ground elements is specified by the nodes of a graph, while the family of covering sets is restricted to connected subgraphs. We show that on general graphs the problem is polynomial time solvable if restricted to sets of size at most~$2$, but becomes NP-hard if sets of size~$3$ are permitted. On trees, we prove polynomial time solvability if each node appears in a fixed number of sets. In contrast, if vertices are allowed to appear an unbounded number of times, the problem is NP-hard even on stars. We finally give polynomial time algorithms for special cases where the subgraphs form paths and the host graph is a line, a cycle or a star.

Description: Hinter der für den Uneingeweihten etwas kryptischen Frage "P = NP?" verbirgt sich das derzeit wichtigste Problem der Komplexitätstheorie. Dieser Artikel erläutert einige Aspekte der Theorie und erklärt informell, was "P = NP?" bedeutet. Es geht nicht nur um komplizierte algorithmische Mathematik und Informatik, sondern um grundsätzliche Fragen unserer Lebensumwelt. Kann man vielleicht beweisen, dass es für viele Probleme unseres Alltags keine effizienten Lösungsmethoden gibt?

Description: The Cooperative Library Network Berlin-Brandenburg (KOBV) has set the development of a genuine library information portal for the two German Lander (federal states) Berlin and Brandenburg as its main task for the next years. This joined effort is driven by the vision of an user friendly Internet information portal which is accessible anytime, from anywhere in the world. The idea of a regional information portal can be understood as the logically consistent development of the basic ideas of the KOBV. Starting in 1997, the consortia has set the implementation of a virtual OPAC instead of a physical union catalogue as its goal. The result was the KOBV-Search Engine which already has some qualities of a portal itself. The paper begins with initial remarks about the German library world, which do form the background for the project and its initiator - the KOBV consortia. After this preliminary part, different types of portals are introduced. The basic features of the KOBV-Search Engine as one of the cornerstones of the future portal are discussed in the following. The information portal will be much richer in content and services for the end-user. Two aspects are focused on in more detail: the presentation of resources, which becomes a compelling requirement because of the broader range of content and the personalization of services, as one important feature to suit user's individual needs.

Description: The paper presents a particle method framework for resolving molecular dynamics. Error estimators for both the temporal and spatial discretization are advocated and facilitate a fully adaptive propagation. For time integration, the implicit trapezoidal rule is employed, where an explicit predictor enables large time steps. The framework is developed and exemplified in the context of the classical Liouville equation, where Gaussian phase-space packets are used as particles. Simplified variants are discussed shortly, which should prove to be easily implementable in common molecular dynamics codes. A concept is illustrated by numerical examples for one-dimensional dynamics in double well potential.

Description: The paper deals with three different Newton algorithms that have recently been worked out in the general frame of affine invariance. Of particular interest is their performance in the numerical solution of discretized boundary value problems (BVPs) for nonlinear partial differential equations (PDEs). Exact Newton methods, where the arising linear systems are solved by direct elimination, and inexact Newton methods, where an inner iteration is used instead, are synoptically presented, both in affine invariant convergence theory and in numerical experiments. The three types of algorithms are: (a) affine covariant (formerly just called affine invariant) Newton algorithms, oriented toward the iterative errors, (b) affine contravariant Newton algorithms, based on iterative residual norms, and (c) affine conjugate Newton algorithms for convex optimization problems and discrete nonlinear elliptic PDEs.

Description: In Analogie zu den Elektrizitätsnetzen electricity grid), von denen die technische Revolution ausging, wurde der Begriff Computational Grid (kurz Grid) geprägt. Ein wichtiger Bestandteil des Systems liegt im benutzerfreundlichen Zugang und der koordinierten Nutzung der weltweit verteilten Speicherressourcen und Rechnerkapazitäten. Bei der Entwicklung dazu notwendiger Technologien und Software (Middleware) profitiert man von Kenntnissen und Erfahrungen bei der Entwicklung verteilter Algorithmen, dem Software-Engineering und dem Supercomputing.

Description: In this article we study the problem of designing a nation-wide communication network. Such networks usually consist of an access layer, a backbone layer, and maybe several intermediate layers. The nodes of each layer must be connected to those of the next layer in a tree-like fashion. The backbone layer has to satisfy certain survivability and routing constraints. Given the node locations, the demands between them, the possible connections and hardware configurations, and various other technical and administrational constraints, the goal is to decide, which node is assigned to which network level, how the nodes are connected, what hardware must be installed, and how traffic is routed in the backbone. Mixed integer linear programming models and solution methods are presented for both the access and the backbone network design problem. The focus is on the design of IP-over-SDH networks, but the access network design model and large parts of the backbone network design models are general and also applicable for other types of communication networks. Results obtained with these methods in the planning of the German research network are presented.

Description: We present an online algorithm for a real-world vehicle dispatching problem at ADAC, the German Automobile Association.

Description: Eine fremddatengestützte Katalogisierung bedeutet für die einzelne Bibliothek unbestritten eine Zeit- und Kostenersparnis. Dieser Report beleuchtet die unterschiedlichen Faktoren technischer und organisatorischer Natur, die die Fremddatennutzung in der dezentralen Struktur des Kooperativen Bibliotheksverbundes Berlin-Brandenburg (KOBV) beeinflussen. Die Ausführungen stützen sich im Wesentlichen auf eine Umfrage, die die Autoren im Mai / Juni 2002 unter KOBV-Mitgliedsbibliotheken zum Thema Fremddatennutzung durchgeführt haben. Dargelegt wird, wie komfortabel die in den KOBV-Bibliotheken eingesetzten Bibliotheksinformationssysteme eine fremddatengestützte Katalogisierung erlauben. Diskutiert wird zudem die Software ZACK, die sich als Alternative zu einem eigenen Z39.50-Client zur Datenübernahme anbietet. Erstmals seit Bestehen des Verbundes werden Zahlen veröffentlicht über den Anteil der Bibliotheken, die Fremddaten nutzen und denjenigen, die dieses Angebot nicht wahrnehmen. Dabei wird die Fremddatenutzung differenziert sowohl für den Bereich der Neuaufnahmen als auch für die Retrokatalogisierung. In der weiteren Analyse werden zusätzliche Aspekte betrachtet wie z.B. die verfügbaren bzw. gewünschten Datenbanken im Verhältnis zum sprachlichen Spektrum des erworbenen Katalogisierungsgutes. Eingegangen wird auch auf die von den Bibliotheken genannten Hauptproblemen und die gewünschten zusätzlichen Serviceleistungen auf Seiten der KOBV-Verbundzentrale. Als Ergebnis dieses Status-Quo-Berichts legt das Autorenteam eine Reihe von Empfehlungen vor, die darauf abzielen, auch für KOBV-Bibliotheken in Zukunft eine Fremddatennutzungsquote von 70 - 75 % zu erreichen.

Description: Substellar atmospheres are cool and dense enough that dust forms very efficiently. As soon as these particles are formed, they sizedependently precipitate due to the large gravity of the objects. Arriving in hot atmospheric layers, the dust evaporates and enriches the gas by those elements from which it has formed. The upper atmospheric layers are depleted by the same elements. Non-continuous and spatially inhomogeneous convective element replenishment, generating a turbulent fluid field, completes the circuit of dust. The formation of dust in substellar atmosphere is described by extending the classical theory of Gail\plus Sedlmayr for the case of different gas and dust velocities. Turbulence is modeled in different scale regimes which reveals turbulence as trigger for dust formation in hot environments. Both mechanisms cause the dust to be present in else wise dust-hostile region: precipitation transports the dust into hot regions, and turbulence allows the formation of dust in there.

Description: The talk given by the author at the CRM workshop on Superintegrability in Sep.\ 2002 and this related paper report on work in two subjects. One is the collaboration with Vladimir Sokolov and Takayuki Tsuchida in an effort to classify polynomial integrable vector evolution equations. The other is the computer algebra package {\sc Crack} which did the main computations in solving large bi-linear algebraic systems. Although originally designed to solve over-determined systems of partial differential equations a number of extensions made {\sc Crack} a powerful tool for solving systems of bi-linear algebraic equations. Such systems turn up in many different classification problems some of which were investigated by other participants of this workshop. Two additional applications are outlined. In the talk on which this article is based a method to reduce the length of equations was presented which proved to be useful in solving the bi-linear algebraic systems. Due to numerous asked questions about the computer program, a more complete overview is given in the appendix.

Description: Die KOBV-Suchmaschine hat seit ihrer Inbetriebnahme Ende 1999 entscheidend zur Verbesserung der Informationsinfrastruktur in Berlin und Brandenburg beigetragen. Auf der Basis der offenen Plattform KOBV-Suchmaschine wird die KOBV-Zentrale gemeinsam mit den Bibliotheken in den nächsten Jahren das Dienstleistungsangebot des KOBV und seiner Bibliotheken kontinuierlich erweitern. Dabei sollen die Prinzipien des KOBV - Offenheit, Heterogenität und Dezentralität auf technischer und organisatorischer Ebene - gewahrt bleiben. Die einzelnen KOBV-Bibliotheken werden sich mit ihren Angeboten in unterschiedlicher Weise im Web positionieren. Die Integration auf regionaler Ebene kann und soll die lokalen Angebote nicht künstlich vereinheitlichen. Das kooperative Portal, das in der Region aufgebaut wird, ist als System geplant, in dem zentrales Portal und lokale Portale nicht hierarchisch einander zugeordnet, sondern miteinander vernetzt sind. Das \glqq KOBV-Informationsportal \grqq soll in der KOBV-Zentrale im Rahmen eines wissenschaftlichen Projektes von Mitte 2001 bis Ende 2003 aufgebaut werden. Das vorliegende Papier gibt einen ersten allgemeinen Einblick, welche Funktionen das \glqq KOBV-Informationsporta \grqq umfassen soll und stellt die Teilprojekte der 1. Stufe vor.

Description: Oriented matroids are combinatorial structures that encode the combinatorics of point configurations. The set of all triangulations of a point configuration depends only on its oriented matroid. We survey the most important ingredients necessary to exploit oriented matroids as a data structure for computing all triangulations of a point configuration, and report on experience with an implementation of these concepts in the software package TOPCOM. Next, we briefly overview the construction and an application of the secondary polytope of a point configuration, and calculate some examples illustrating how our tools were integrated into the {\sc polymake} framework.

Description: For all perfect graphs, the stable set polytope STAB$(G)$ coincides with the fractional stable set polytope QSTAB$(G)$, whereas STAB$(G) \subset$ QSTAB$(G)$ holds iff $G$ is imperfect. Padberg asked in the early seventies for ``almost'' perfect graphs. He characterized those graphs for which the difference between STAB$(G)$ and QSTAB$(G)$ is smallest possible. We develop this idea further and define three polytopes between STAB$(G)$ and QSTAB$(G)$ by allowing certain sets of cutting planes only to cut off all the fractional vertices of QSTAB$(G)$. The difference between QSTAB$(G)$ and the largest of the three polytopes coinciding with STAB$(G)$ gives some information on the stage of imperfectness of the graph~$G$. We obtain a nested collection of three superclasses of perfect graphs and survey which graphs are known to belong to one of those three superclasses. This answers the question: which graphs are ``almost'' perfect?

Description: Die Automatisierung von innerbetrieblicher Logistik erfordert -- über die physikalische Steuerung von Geräten hinaus -- auch eine effiziente Organisation der Transporte: ein Aufgabenfeld der kombinatorischen Optimierung. Dieser Artikel illustriert anhand von konkreten Aufgabenstellungen die Online-Problematik (unvollständiges Wissen) sowie die Echtzeit-Problematik (beschränkte Rechenzeit), auf die man in der innerbetrieblichen Logistik trifft. Der Text gibt einen Überblick über allgemeine Konstruktionsprinzipien für Online-Algorithmen und Bewertungsmethoden, die bei der Entscheidung helfen, welche Algorithmen für eine vorliegende Problemstellung geeignet sind.

Description: \We discuss a nested collection of three superclasses of perfect graphs: near-perfect, rank-perfect, and weakly rank-perfect graphs. For that, we start with the description of the stable set polytope for perfect graphs and allow stepwise more general facets for the stable set polytopes of the graphs in each superclass. Membership in those three classes indicates how far a graph is away from being perfect. We investigate for webs and antiwebs to which of the three classes they belong. We provide a complete description of the facets of the stable set polytope for antiwebs (with help of a result due to Shepherd on near-bipartite graphs). The main result is that antiwebs are rankperfect.

Description: \textsf{\itshape{GuiGen}} is a comprehensive set of tools for creating customized graphical user interfaces (GUIs). It draws from the concept of computing portals, which are here seen as interfaces to application-specific computing services for user communities. While \textsf{\itshape{GuiGen}} was originally designed for the use in computational grids, it can be used in client/server environments as well. Compared to other GUI generators, \textsf{\itshape{GuiGen}} is more versatile and more portable. It can be employed in many different application domains and on different target platforms. With \textsf{\itshape{GuiGen}}, application experts (rather than computer scientists) are able to create their own individually tailored GUIs.

Description: The purpose of the paper is to formulate and use syzygies for systems of linear PDEs. The computation of an equivalent of a GCD for linear partial differential operators will save us their factorization which is otherwise only possible algorithmically in special cases. After showing the computation with the new and the traditional method and comparing both in the next three sections, the algorithm is explained in general and an overview is given.

Description: Telekommunikation ist seit Jahren \glqq in\grqq. Zunächst gab es einen enormen Aufschwung; neue Technologien und Dienste haben eine überwältigende, nicht vorhersehbare Akzeptanz gefunden. Derzeit ist -- ausgelöst durch die UMTS-Lizenzversteigerungen, Rezessions- und Sättigungstendenzen -- eine Krise zu verzeichnen. Viele (auch wir) sind davon überzeugt, dass technischer Fortschritt und nützliche Dienste demnächst die Stimmung wieder ändern werden. Wenigen ist allerdings bewusst, welche Rolle Mathematik bei der Entwicklung und dem effizienten Einsatz vieler der neuen Kommunikationstechnologien spielt. In diesem Artikel soll kein Überblick über diesen umfangreichen Themenkreis gegeben werden. Wir zeigen lediglich an einem konkreten Beispiel aus dem Mobilfunk, der Frequenzplanung in GSM-Funknetzen, was man durch geeignete Modellierung der praktischen Fragestellung und den Einsatz problemadäquater Algorithmen erreichen kann.

Description: Wir beschreiben einen Ansatz zur integrierten Umlauf- und Dienstplanung im öffentlichen Nahverkehr. Der Ansatz zielt auf die Verbesserung des Gesamtwirkungsgrades dieser beiden Planungsschritte und auf die besondere Planungsproblematik im Regionalverkehr. Wir entwickeln dazu mathematische Optimierungstechniken für den Einsatz in den Planungssystemen MICROBUS II und DIVA.

Description: A graph property is called elusive (or evasive) if every algorithm for testing this property has to read in the worst case $n\choose 2$ entries of the adjacency matrix of the given graph. Several graph properties have been shown to be elusive, e.g. planarity (Best et al) or $k$-colorability (Bollobas). A famous conjecture of Karp says that every non-trivial monotone graph property is elusive. We prove that a non-monotone but hereditary graph property is elusive: perfectness.

Description: Recently, a novel approach for the analysis of molecular dynamics on the basis of a transfer operator has been introduced. Therein conformations are considered to be disjoint metastable clusters within position space of a molecule. These clusters are defined by almost invariant characteristic functions that can be computed via {\em Perron Cluster} analysis. The present paper suggests to replace crisp clusters with {\em fuzzy} clusters, i.e. to replace characteristic functions with membership functions. This allows a more sufficient characterization of transiton states between different confor conformations and therefore leads to a better understanding of molecular dynamics. Fur thermore, an indicator for the uniqueness of metastable fuzzy clusters and a fast algorithm for the computation of these clusters are described. Numerical examples are included.

Description: The paper provides a detailed analysis of a short step interior point algorithm applied to linear control constrained optimal control problems. Using an affine invariant local norm and an inexact Newton corrector, the well-known convergence results from finite dimensional linear programming can be extended to the infinite dimensional setting of optimal control. The present work complements a recent paper of Weiser and Deuflhard, where convergence rates have not been derived. The choice of free parameters, i.e. the corrector accuracy and the number of corrector steps, is discussed.

Description: Pseudo--transient continuation methods are quite popular for the numerical solution of steady state problems, typically in PDEs. They are based on an embedding into a time dependent initial value problem. In the presence of dynamical invariants the Jacobian matrix of the nonlinear equation system is bound to be singular. The paper presents a convergence analysis which takes this property into account -- in contrast to known approaches. On the basis of the new analysis adaptive algorithms are suggested in detail. These include a variant with Jacobian approximations as well as inexact pseudo--transient continuation, both of which play an important role in discretized PDEs. Numerical experiments are left to future work.

Description: A beautiful result of Bröcker and Scheiderer on the stability index of basic closed semi-algebraic sets implies, as a very special case, that every $d$-dimensional polyhedron admits a representation as the set of solutions of at most $d(d+1)/2$ polynomial inequalities. Even in this polyhedral case, however, no constructive proof is known, even if the quadratic upper bound is replaced by any bound depending only on the dimension. Here we give, for simple polytopes, an explicit construction of polynomials describing such a polytope. The number of used polynomials is exponential in the dimension, but in the 2- and 3-dimensional case we get the expected number $d(d+1)/2$.

Description: TOPCOM is a package for computing triangulations of point configurations and oriented matroids. For example, for a point configuration one can compute the chirotope, components of the flip graph of triangulations, enumerate all triangulations. The core algorithms implemented in TOPCOM are described, and implentation issues are discussed.

Description: A model for the optimisation of the location and configuration of base stations in a UMTS network is described. The focus is primarily on modelling the configuration problem sufficiently accurate using mixed-integer variables and (essentially) linear constraints. These constraints reflect the limited downlink code capacity in each cell, the interference limitations for successful up- and downlink transmissions, the need for sufficiently strong (cell) pilot signals, and the potential gain for mobiles from being in soft(er) hand-over. It is also explained how to use the model as a basis for rating network configurations.

Description: Computational drug design studies molecular recognition in the {\em virtual lab}. The arising Hamiltonian dynamics is known to be chaotic and ill-conditioned already after picoseconds, whereas times are $msec$ up to $min$. Classical molecular dynamics with long term trajectory computation gives, at best, information about time and statistical ensemble averages. The present paper surveys a recent new modeling approach called {\em conformational dynamics}, which is due to the author and Ch. Schütte. This approach achieves information about the dy time scales by telescoping a short term deterministic model with a statistical model. Examples of small biomolecules are included.

Description: Combinatorial online optimization is an area with lots of applications and potential for significant progress, both in theory and practice. In this short note we sketch the ADACproblem, a typical large-scale online optimization problem, discuss some theoretical and pratical issues coming up, and explain, very briefly, how we approach this problem mathematically. Online problems are a battlefield of heuristics with many strong claims about their solution quality. We indicate that a stronger problem orientation and the use of a little more mathematics may yield.

Description: A subset ${\cal C}$ of the power set of a finite set $E$ is called cardinality homogeneous if, whenever ${\cal C}$ contains some set $F$, ${\cal C}$ contains all subsets of $E$ of cardinality $|F|$. Examples of such set systems ${\cal C}$ are the sets of circuits and the sets of cycles of uniform matroids and the sets of all even or of all odd cardinality subsets of $E$. With each cardinality homogeneous set system ${\cal C}$, we associate the polytope $P({\cal C})$, the convex hull of the incidence vectors of all sets in ${\cal C}$, and provide a complete and nonredundant linear description of $P({\cal C})$. We show that a greedy algorithm optimizes any linear function over $P({\cal C})$, give an explicit optimum solution of the dual linear program, and provide a polynomial time separation algorithm for the class of polytopes of type $P({\cal C})$.

Description: Die Bibliotheken des KOBV haben im Jahr 2001 die Entwicklung der KOBV-Suchmaschine zu einem gemeinsamen Informationsportal Berlin-Brandenburg und den Aufbau lokaler Bibliotheksportale als Hauptentwicklungsziele des KOBV definiert. Diese Informationsportale sollen mit Standardsoftware realisiert werden. Um die Auswahl eines Systems zu unterstützen, wurde in der Zentrale des KOBV ausgewählte Systeme untersucht. In der Arbeit werden zahlreiche Kriterien vorgestellt, auf Grund derer die betreffenden Systeme beurteilt werden. Die Kriterien umfassen sowohl Aspekte aus der Sicht der Benutzer als auch Kriterien aus der Sicht der Betreiber eines solchen Systems. Wesentliche Funktionen und die Realisierung von verschiedenen Merkmalen werden im Bericht ausführlich beschrieben. Daneben liefert eine Tabelle mit allen betrachteten Kriterien eine Übersicht über vorhandene Merkmale und der Art der Realisierung.

Description: In the cake cutting problem, $n\ge2$ players want to cut a cake into $n$ pieces so that every player gets a ``fair'' share of the cake by his own measure. We describe a protocol with $n-1$~cuts in which each player can enforce to get a share of at least~$1/(2n-2)$. Moreover we show that no protocol with $n-1$~cuts can guarantee a better fraction.

Description: We present a new efficient algorithm for the solution of direct time-harmonic scattering problems based on the Laplace transform. This method does not rely on an explicit knowledge of a Green function or a series representation of the solution, and it can be used for the solution of problems with radially symmetric potentials and problems with waveguides. The starting point is an alternative characterization of outgoing waves called \emph{pole condition}, which is equivalent to Sommerfeld's radiation condition for problems with radially symmetric potentials. We obtain a new representation formula, which can be used for a numerical evaluation of the exterior field in a postprocessing step. Based on previous theoretical studies, we discuss the numerical realization of our algorithm and compare its performance to the PML method.

Description: The aim of this paper is to develop fast methods for the solution of nonlinear Schrödinger type equations in fiber optics. Using the method of lines we have to solve a stiff system of ordinary differential equations where the eigenvalues of the Jacobian are close to the imaginary axis. This is usually done by a Split Step method. Here we consider the extrapolation of Split Step methods with adaptive order and step size control. For more complicated nonlinearities, in particular stimulated Raman scattering, Split Step methods are less efficient since symmetry is either destroyed or requires much additional effort. In this case we use implicit Runge Kutta formulas of Gauß type. The key point for the efficient implementation of these methods is that the system of nonlinear algebraic equations can be solved without setting up the Jacobian. The proposed methods are compared to other methods, in particular exponential integrators, the method of Marcuse, and the method of Blow and Wood.

Description: The work presents a new approach to the numerical solution of time-harmonic and time-dependent scattering problems. We replace Sommerfeld's radiation condition valid for the Helmholtz equation by a more general concept called pole condition. The pole condition is based on the Laplace transform of the exterior solution and allows a characterization of outgoing waves. Both new insight into the analysis of scattering problems as well as new numerical algorithms are obtained.

Description: Im Kooperativen Bibliotheksverbund Berlin-Brandenburg (KOBV) wird die verteilte Suche in heterogenen Datenbank mit einer integrierten Dublettenerkennung und -zusammenfuehrung realisiert. Beschrieben werden die einzelnen attributspezifischen Normierungsschritte, die dem eigentlichen Vergleich (MATCH) zweier Datensätze vorangehen.

Description: In molecular dynamics applications there is a growing interest in mixed quantum-classical models. The {\em quantum-classical Liouville equation} (QCL) describes most atoms of the molecular system under consideration by means of classical phase space density but an important, small portion of the system by means of quantum mechanics. The QCL is derived from the full quantum dynamical (QD) description by applying the Wigner transform to the classical part'' of the system only. We discuss the conditions under which the QCL model approximates the full QD evolution of the system. First, analysis of the asymptotic properties of the Wigner transform shows that solving the QCL yields a first order approximation of full quantum dynamics. Second, we discuss the adiabatic limit of the QCL. This discussion shows that the QCL solutions may be interpretated as classical phase space densities, at least near the adiabatic limit. Third, it is demonstrated that the QCL yields good approximations of {\em non-adiabatic quantum effects,} especially near so-called {\em avoided crossings} where most quantum-classical models fail.

Description: Dieser Artikel gibt eine allgemeinverständliche Einführung in die spezielle Problematik kombinatorischer Online-Problem am Beispiel der Fahrstuhlsteuerung.

Description: Wir geben eine Einführung in die Mathematik von und mit Wegen. Nicht auf dem kürzesten, aber auf einem hoffentlich kurzweiligen Weg!

Description: Mean-variance portfolio analysis provided the first quantitative treatment of the tradeoff between profit and risk. We investigate in detail the interplay between objective and constraints in a number of single-period variants, including semi-variance models. Particular emphasis is laid on avoiding the penalization of overperformance. The results are then used as building blocks in the development and theoretical analysis of multi-period models based on scenario trees. A key property is the possibility to remove surplus money in future decisions, yielding approximate downside risk minimization.

Description: The paper compares computational aspects of four approaches to compute conservation laws of single differential equations or systems of them, ODEs and PDEs. The only restriction, required by two of the four corresponding computer algebra programs, is that each DE has to be solvable for a leading derivative. Extra constraints may be given. Examples of new conservation laws include non-polynomial expressions, an explicit variable dependence and conservation laws involving arbitrary functions. Examples involve the following equations: Ito, Liouville, Burgers, Kadomtsev-Petviashvili, Karney-Sen-Chu-Verheest, Boussinesq, Tzetzeica, Benney.

Description: Recently, a novel concept for the computation of essential features of the dynamics of Hamiltonian systems (such as molecular dynamics) has been proposed. The realization of this concept had been based on subdivision techniques applied to the Frobenius--Perron operator for the dynamical system. The present paper suggests an alternative but related concept that merges the conceptual advantages of the dynamical systems approach with the appropriate statistical physics framework. This approach allows to define the phrase ``conformation'' in terms of the dynamical behavior of the molecular system and to characterize the dynamical stability of conformations. 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 specific hybrid Monte Carlo techniques is shown to lead to a stochastic matrix $P$. With these theoretical preparations, an identification algorithm for conformations is applicable. It is demonstrated that the discretization of $T$ can be restricted to few essential degrees of freedom so that the combinatorial explosion of discretization boxes is prevented and biomolecular systems can be attacked. Numerical results for the n-pentane molecule and the triribonucleotide adenylyl\emph{(3'-5')}cytidylyl\emph{(3'-5')}cytidin are given and interpreted.

Description: In KOBV we offer the user an efficient tool for searching regional and worldwide accessible library catalogues (KOBV search engine). Search is performed by a distributed Z39.50 retrieval and an index based quicksearch. Due to the number of catalogues, result sets may contain a significant amount of duplicate records. Therefore we integrate a de-duplication procedure into KOBV search engine. It is part of the distributed search and the KOBV quicksearch as well. Main goals are the presentation of uniform retrieval results, the preservation of retrieval quality and cutting off redundant information. At least we keep an eye on efficiency. De-duplication is fully parametrizable, so that settings can be changed easily on line.

Description: A cascadic multigrid (CMG) method for elliptic problems with strong material jumps is proposed and analyzed. Non--matching grids at interfaces between subdomains are allowed and treated by mortar elements. The arising saddle point problems are solved by a subspace confined conjugate gradient method as smoother for the CMG. Details of algorithmic realization including adaptivity are elaborated. Numerical results illustrate the efficiency of this CMG algorithm.

Description: In a large distribution center of Herlitz AG, Berlin, we invesigated the elevator subsystem of the fully automated pallet transportation system. Each elevator may carry one pallet and has to serve eight levels. The goal is to minimize the average resp.\ the maximum flow time. The variants of this elevator control problem have been subject of recent theoretical research and are known as online-dial-a-ride problems. In this paper we investigate several online algorithms for several versions of online-dial-a-ride problems by means of a simulation program, developed on the basis of the simulation library AMSEL. We draw statistics from samples of randomly generated data providing for different load situations. Moreover, we provide preliminary studies with real production data for a system of five elevators connected by a conveyor circuit, as can be found at the Herlitz plant. We show which algorithms are best under certain load situations and which lead to break downs under particular circumstances.

Description: We present an algebraic multigrid preconditioner which uses only the graphs of system matrices. Some elementary coarsening rules are stated, from which an advancing front algorithm for the selection of coarse grid nodes is derived. This technique can be applied to linear Lagrange-type finite element discretizations; for higher-order elements an extension of the multigrid algorithm is provided. Both two- and three-dimensional second order elliptic problems can be handled. Numerical experiments show that the resulting convergence acceleration is comparable to classical geometric multigrid.

Description: \\{\bf Zusammenfassung: }Diese Diplomarbeit beschreibt ein verteiltes Bibliotheks-Informationssystem für bibliographische Datenbanken im Internet. Der Name des Systems ist ZACK. Der Benutzer kann mit ZACK in einer oder mehreren bibliographischen Datenbanken nach einem Dokument suchen und die Treffer in die eigene lokale Datenbank übernehmen. Mit der Übernahme der Datensätze aus einer fremden Datenbank wird die Erfassung neuer Dokumente wesentlich erleichtert, da die Eigenkatalogisierung auf ein Minimum beschränkt werden kann. Es wird doppelte Arbeit vermieden, und die Datensätze haben eine gleichbleibend hohe Qualität. Bei der verteilten Suche mit ZACK wird parallel in mehreren Datenbanken gesucht. Dubletten werden als solche erkannt. Dem Benutzer wird eine übersichtliche Kurztrefferliste ohne doppelte Einträge angeboten. Er kann dann selbst entscheiden, aus welcher Datenbank er die Datensätze übernimmt. Die verteilte Suche hat in der Praxis eine deutlich bessere Trefferquote gebracht als die Suche in nur einer Datenbank. Dabei bleibt die Antwortzeit in einem für den Benutzer akzeptablen Rahmen. Die Kurztrefferliste wird durch die Dublettenkontrolle kürzer und übersichtlicher. English Title: A Distributed Library Information System on the Basis of the Z39.50 Protocol This diploma thesis desribes a distributed library information system for bibliographic databases in the Internet. The name of the system is ZACK. With ZACK the user is able to search for a particular document in several databases and to include the matches in his/her own local database. The inclusion of data records from an external database makes the capture of new documents much easier, as internal cataloging is reduced to a minimum. Double work is eliminated and a continuously high quality of data record is ensured. The distributed search by means of ZACK is carried out in several databases in parallel. Duplicates are recognized; and a short list of matches without double entries is offered. The user can then decide for himself from which database to include data records. In practice, a distributed search has produced far better results than the search in one particular database. Response times are within an acceptable limit for the user. The short list of hits is made clearer and more concise by the duplicate check. The diploma thesis is also available in PDF, HTML, and ASCII format: http://wolfram.schneider.org/lv/diplom/ .

Description: Flavone and the flavylium ion have been studied at Hartree-Fock, M{\o}ller-Plesset and B3LYP hybrid density functional level to determine the structures and barriers to internal rotation. Both molecules have a high perpendicular barrier about the single bond connecting the phenyl ring with the benzopyrone and benzopyrylium ring, respectively. In contrast to biphenyl both molecules have low coplanar barriers. B3LYP overestimates the perpendicular barrier heights compared to other methods. The dependence of the population and orbital energies on the torsion has been investigated and the structures of both flavonoids have been estimated by means of a reaction field model.

Description: Das Math-Net ist ein verteiltes Informationssystem f"ur die Mathematik. Es basiert auf den lokalen Informationsangeboten der Fachbereiche, die im Math-Net integriert, nutzerfreundlich aufbereitet und zug"anglich gemacht werden sollen. Das Math-Net ist durch die freiwillige Mitarbeit weiterer Institutionen in Deutschland zu einem flächendeckenden Dienst ausgebaut worden. Die am Projekt beteiligten Institutionen haben die mathematischen Institutionen in ihrer Region beim Aufbau eines qualitativ hochwertigen lokalen Informationsangebotes unterstützt und die Integration der lokalen Informationsangebote in das Math-Net koordiniert.

Description: The function of many important biomolecules is related to their dynamic properties and their ability to switch between different {\em conformations}, which are understood as {\em almost invariant} or {\em metastable} subsets of the positional state space of the system. Recently, the present authors and their coworkers presented a novel algorithmic scheme for the direct numerical determination of such metastable subsets and the transition probability between them. Although being different in most aspects, this method exploits the same basic idea as {\sc Dellnitz} and {\sc Junge} in their approach to almost invariance in discrete dynamical systems: the almost invariant sets are computed via certain eigenvectors of the Markov operators associated with the dynamical behavior. In the present article we analyze the application of this approach to (high--friction) Langevin models describing the dynamical behavior of molecular systems coupled to a heat bath. We will see that this can be related to theoretical results for (symmetric) semigroups of Markov operators going back to {\sc Davies}. We concentrate on a comparison of our approach in respect to random perturbations of dynamical systems.

Description: An introductory chapter on Groebner bases is given which also includes new results on the detection of Groebner bases for sparse polynomial systems. Algorithms for the computation of invariants and equivariants for finite groups, compact Lie groups and algebraic groups are presented and efficient implementation and time comparision are discussed. This chapter also inlcudes improvements of the computation of Noether normalisation and Stanley decomposition. These results are applied in symmetric bifurcation theory and equivariant dynamics. As preparation of the investigation of the orbit space reduction three methods are compared for solving symmetric polynomial systems exactly. The method of orbit space reduction is improved by using the Cohen-Macaulayness of the invariant ring and nested Noether normalization. Finally this is applied for a case of mode interaction in the Taylor-Couette problem.

Description: A class of sparse polynomial systems is investigated which is defined by a weighted directed graph and a weighted bipartite graph. They arise in the model of mass action kinetics for chemical reaction systems. In this application the number of real positive solutions within a certain affine subspace is of particular interest. We show that the simplest cases are equivalent to binomial systems while in general the solution structure is highly determined by the properties of the two graphs. First we recall results by Feinberg and give rigorous proofs. Secondly, we explain how the graphs determine the Newton polytopes of the system of sparse polynomials and thus determine the solution structure. The results on positive solutions from real algebraic geometry are applied to this particular situation. Examples illustrate the theoretical results.

Description: We study the improvement of simulations of QCD with dynamical Wilson fermions by combining the Hybrid Monte Carlo algorithm with parallel tempering. As an indicator for decorrelation we use the topological charge.

Description: We describe a novel method for continuously transforming two triangulated models of arbitrary topology into each other. Equal global topology for both objects is assumed, extensions for genus changes during metamorphosis are provided. The proposed method addresses the major challenge in 3D metamorphosis, namely specifying the morphing process intuitively, with minimal user interaction and sufficient detail. Corresponding regions and point features are interactively identified. These regions are parametrized automatically and consistently, providing a basis for smooth interpolation. Utilizing suitable 3D interaction techniques a simple and intuitive control over the whole morphing process is offered.

Description: Our focus is on Maxwell's equations in the low frequency range; two specific applications we aim at are time-stepping schemes for eddy current computations and the stationary double-curl equation for time-harmonic fields. We assume that the computational domain is discretized by triangles or tetrahedrons; for the finite element approximation we choose N\'{e}d\'{e}lec's $H(curl)$-conforming edge elements of the lowest order. For the solution of the arising linear equation systems we devise an algebraic multigrid preconditioner based on a spatial component splitting of the field. Mesh coarsening takes place in an auxiliary subspace, which is constructed with the aid of a nodal vector basis. Within this subspace coarse grids are created by exploiting the matrix graphs. Additionally, we have to cope with the kernel of the $curl$-operator, which comprises a considerable part of the spectral modes on the grid. Fortunately, the kernel modes are accessible via a discrete Helmholtz decomposition of the fields; they are smoothed by additional algebraic multigrid cycles. Numerical experiments are included in order to assess the efficacy of the proposed algorithms.

Description: Large scale simulations running in metacomputing environments face the problem of efficient file I/O. For efficiency it is desirable to write data locally, distributed across the computing environment, and then to minimize data transfer, i.e.\ reduce remote file access. Both aspects require I/O approaches which differ from existing paradigms. For the data output of distributed simulations, one wants to use fast local parallel I/O for all participating nodes, producing a single distributed logical file, while keeping changes to the simulation code as small as possible. For reading the data file as in postprocessing and file based visualization, one wants to have efficient partial access to remote and distributed files, using a global naming scheme and efficient data caching, and again keeping the changes to the postprocessing code small. However, all available software solutions require the entire data to be staged locally (involving possible data recombination and conversion), or suffer from the performance problems of remote or distributed file systems. In this paper we show how to interface the HDF5 I/O library via its flexible Virtual File Driver layer to the Globus Data Grid. We show, that combining these two toolkits in a suitable way provides us with a new I/O framework, which allows efficient, secure, distributed and parallel file I/O in a metacomputing environment.

Description: Although the m-ATSP (or multi traveling salesman problem) is well known for its importance in scheduling and vehicle routing, it has, to the best of our knowledge, never been studied polyhedraly, i.e., it has always been transformed to the standard ATSP. This transformation is valid only if the cost of an arc from node $i$ to node $j$ is the same for all machines. In many practical applications this is not the case, machines produce with different speeds and require different (usually sequence dependent) setup times. We present first results of a polyhedral analysis of the m-ATSP in full generality. For this we exploit the tight relation between the subproblem for one machine and the prize collecting traveling salesman problem. We show that, for $m\ge 3$ machines, all facets of the one machine subproblem also define facets of the m-ATSP polytope. In particular the inequalities corresponding to the subtour elimination constraints in the one machine subproblems are facet defining for m-ATSP for $m\ge 2$ and can be separated in polynomial time. Furthermore, they imply the subtour elimination constraints for the ATSP-problem obtained via the standard transformation for identical machines. In addition, we identify a new class of facet defining inequalities of the one machine subproblem, that are also facet defining for m-ATSP for $m\ge 2$. To illustrate the efficacy of the approach we present numerical results for a scheduling problem with non-identical machines, arising in the production of gift wrap at Herlitz PBS AG.

Description: Due to its many applications in control theory, robust optimization, combinatorial optimization and eigenvalue optimization, semidefinite programming had been in wide spread use even before the development of efficient algorithms brought it into the realm of tractability. Today it is one of the basic modeling and optimization tools along with linear and quadratic programming. Our survey is an introduction to semidefinite programming, its duality and complexity theory, its applications and algorithms.

Description: Im Herbst 1999 ging der Kooperative Bibliotheksverbund Berlin-Brandenburg (KOBV) in Routinebetrieb. In technischer Hinsicht setzt der KOBV auf ein neuartiges, zukunftsweisendes Verbundkonzept, in dem die zentrale Datenbank mit dem Verbundkatalog ersetzt wird durch verteilte Datenbanken und lokale Kataloge, die durch das Netz (Internet) miteinander verbunden sind. Die zentrale Recherchefunktion wird ersetzt durch die KOBV-Suchmaschine. Beschrieben werden die Hintergründe, die zu diesem Konzept geführt haben, die Kriterien, die die Architekturentscheidungen der Software bestimmt haben, sowie die einzelnen realisierten Komponenten.

Description: Given an affine surjection of polytopes $\pi: P \to Q$, the Generalized Baues Problem asks whether the poset of all proper polyhedral subdivisions of $Q$ which are induced by the map $\pi$ has the homotopy type of a sphere. We extend earlier work of the last two authors on subdivisions of cyclic polytopes to give an affirmative answer to the problem for the natural surjections between cyclic polytopes $\pi: C(n,d') \to C(n,d)$ for all $1 \leq d 〈 d' 〈 n$.

Description: In 1994, Sturmfels gave a polyhedral version of the Cayley Trick of elimination theory: he established an order-preserving bijection between the posets of \emph{coherent} mixed subdivisions of a Minkowski sum $\mathcal{A}_1+\cdots+\mathcal{A}_r$ of point configurations and of \emph{coherent} polyhedral subdivisions of the associated Cayley embedding $\mathcal{C}(\mathcal{A}_1,\dots,\mathcal{A}_r)$. In this paper we extend this correspondence in a natural way to cover also \emph{non-coherent} subdivisions. As an application, we show that the Cayley Trick combined with results of Santos on subdivisions of Lawrence polytopes provides a new independent proof of the Bohne-Dress Theorem on zonotopal tilings. This application uses a combinatorial characterization of lifting subdivisions, also originally proved by Santos.

Description: It is well known that the following class of systems of evolution equations \begin{eqnarray} \label{nsgen} \cases{ u_{t}=u_{xx}+F(u,v,u_x,v_x),\cr v_{t}=-v_{xx}+G(u,v,u_x,v_x),\cr} \end{eqnarray} is very rich in integrable cases. The complete classification problem is very difficult. Here we consider only the most interesting (from our opinion) subclass of systems (1). Namely, we consider equations linear in all derivatives of the form \begin{eqnarray} \label{kvazgen} \cases{ u_t = u_{xx} + A_{1}(u,v) u_x + A_{2}(u,v) v_x + A_{0}(u,v)\cr v_t = - v_{xx} + B_{1}(u,v) v_x + B_{2}(u,v) u_x + B_{0}(u,v). \cr} \end{eqnarray} without any restrictions on the functions $A_{i}(u,v), B_{i}(u,v)$.

Description: In this paper we study algorithms for ``Dial-a-Ride'' transportation problems. In the basic version of the problem we are given transportation jobs between the vertices of a graph and the goal is to find a shortest transportation that serves all the jobs. This problem is known to be NP-hard even on trees. We consider the extension when precedence relations between the jobs with the same source are given. Our results include a polynomial time algorithm on paths and an approximation algorithm on general graphs with a performance of~$9/4$. For trees we improve the performance to~$5/3$.

Description: In this thesis we study and solve integer programs with block structure, i.\,e., problems that after the removal of certain rows (or columns) of the constraint matrix decompose into independent subproblems. The matrices associated with each subproblem are called blocks and the rows (columns) to be removed linking constraints (columns). Integer programs with block structure come up in a natural way in many real-world applications. The methods that are widely used to tackle integer programs with block structure are decomposition methods. The idea is to decouple the linking constraints (variables) from the problem and treat them at a superordinate level, often called master problem. The resulting residual subordinate problem then decomposes into independent subproblems that often can be solved more efficiently. Decomposition methods now work alternately on the master and subordinate problem and iteratively exchange information to solve the original problem to optimality. In Part I we follow a different approach. We treat the integer programming problem as a whole and keep the linking constraints in the formulation. We consider the associated polyhedra and investigate the polyhedral consequences of the involved linking constraints. The variety and complexity of the new inequalities that come into play is illustrated on three different types of real-world problems. The applications arise in the design of electronic circuits, in telecommunication and production planning. We develop a branch-and-cut algorithm for each of these problems, and our computational results show the benefits and limits of the polyhedral approach to solve these real-world models with block structure. Part II of the thesis deals with general mixed integer programming problems, that is integer programs with no apparent structure in the constraint matrix. We will discuss in Chapter 5 the main ingredients of an LP based branch-and-bound algorithm for the solution of general integer programs. Chapter 6 then asks the question whether general integer programs decompose into certain block structures and investigate whether it is possible to recognize such a structure. The remaining two chapters exploit information about the block structure of an integer program. In Chapter 7 we parallelize parts of the dual simplex algorithm, the method that is commonly used for the solution of the underlying linear programs within a branch-and-cut algorithm. In Chapter 8 we try to detect small blocks in the constraint matrix and to derive new cutting planes that strengthen the integer programming formulation. These inequalities may be associated with the intersection of several knapsack problems. We will see that they significantly improve the quality of the general integer programming solver introduced in Chapter 5.

Description: A new seasonal energy storage for thermal solar systems has been developed on the basis of an adsorption-desorption process. Design and optimization of this storage will be supported by numerical simulations of heat and mass transfer with KARDOS. This paper focuses on the unsteady heat transfer during the major operating step of energetic discharge of the storage, which is characterized by conductive heat transfer in the fixed bed and a strong heat source caused by the adsorption enthalpy. Results are interpreted concerning the influence of variations in the parameter set. The method of implementation of the differential equation will be shown as well as the post-processing and gridwriting programs.

Description: In this paper, we analyze algorithms for the online dial-a-ride problem with request sets that fulfill a certain worst-case restriction: roughly speaking, a set of requests for the online dial-a-ride problem is reasonable if the requests that come up in a sufficiently large time period can be served in a time period of at most the same length. This new notion is a stability criterion implying that the system is not overloaded. The new concept is used to analyze the online dial-a-ride problem for the minimization of the maximal resp.\ average flow time. Under reasonable load it is possible to distinguish the performance of two particular algorithms for this problem, which seems to be impossible by means of classical competitive analysis.

Description: The function of many important biomolecules comes from their dynamic properties and their ability to switch between different {\em conformations}. In a conformation, the large scale geometric structure of the molecule is understood to be conserved, whereas on smaller scales the system may well rotate, oscillate or fluctuate. In a recent article [J. Comp. Phys., 151,1 (1999)], the present author and coworkers demonstrated that (a) conformations can be understood as almost invariant sets of some Markov chain being defined via the Hamiltonian system governing the molecular dynamics and that (b) these sets can efficiently be computed via eigenvectors of the corresponding Markov operator. The persent manuscript reviews the mathematical modelling steps behind the novel concept, includes a rigorous analytical justification of this approach and especially of the numerical details of the algorithm, and illustrates its performance when applied to realistic molecular systems.

Description: Der neue ''verteilte'' Bibliotheksverbund KOBV erfordert neue Arbeitsweisen und neue Formen der Zusammenarbeit der Bibliotheken untereinander. Im KOBV wird es keine zentrale Erschließung geben, sondern die Erschließung wird lokal, in den Bibliotheken durchgeführt. Entsprechend ihren Nutzerbedürfnissen bestimmen die Bibliotheken die Erschließungsart, den Erschließungsumfang und die Erschließungstiefe selbst. Als gemeinsamer regionaler Standard wird lediglich ein ''Mindeststandard'' auf der Basis von RAK-WB definiert. Dieser Gemeinsame KOBV-Standard berücksichtigt vor allem suchrelevante Elemente, um den Nutzern im KOBV möglichst einheitliche Sucheinstiege zu bieten. Der Gemeinsame KOBV-Standard wird in diesem Papier vorgestellt.

Description: Die KOBV-Suchmaschine verarbeitet Daten im bibliographischen Datenformat MAB2 (Maschinelles Austauschformat für Bibliotheken, Ausgabe 2), das in deutschsprachigen Ländern angewandt wird. Im MAB2-Format sind für mehrbändige begrenzte Werke und fortlaufende Sammelwerke hierarchische Strukturen realisiert - mit bis zu drei Hierarchiestufen und unterschiedlichem Aufbau, je nachdem, ob es sich um ein begrenztes Werk oder um ein Werk ohne geplanten Abschluß handelt. Jede hierarchische Stufe entspricht einem Datensatz, die zusammengehörigen Datensätze sind miteinander verknüpft. Inhaltlich enthält eine Stufe oft nur Teilinformationen des Werkes; erst die Stufen zusammen ergeben die vollständige Information. In der KOBV-Suchmaschine werden Dokumente aus verschiedenen Bibliotheken zusammengeführt. Hierarchische Strukturen potenzieren gewissermaßen die mit der Dublettenbehandlung (Match- und Merge-Verfahren) verbundene Problematik: Es müssen nicht nur Datensätze aus verschiedenen Bibliotheken zusammengeführt werden, sondern darüber hinaus die zusammengehörigen Datensätze der unterschiedlichen Hierarchiestufen. Der Artikel enthält eine ausführliche Analyse der in MAB2 vorkommenden hierarchischen Strukturen, beschreibt die Anforderungen für die Lieferung hierarchischer Datensätze aus den lokalen Systemen und stellt das Verfahren vor, wie in der KOBV-Suchmaschine mit diesen hierarchischen Datenstrukturen bei der Dublettenbehandlung umgegangen wird. Anhand von Fallbeispielen wird die Problematik der Verknüpfung zusammengeführter h-Sätze erörtert. Die KOBV-Suchmaschine verarbeitet Daten im bibliographischen Datenformat MAB2 (Maschinelles Austauschformat für Bibliotheken, Ausgabe 2), das in deutschsprachigen Ländern angewandt wird. Im MAB2-Format sind für mehrbändige begrenzte Werke und fortlaufende Sammelwerke hierarchische Strukturen realisiert - mit bis zu drei Hierarchiestufen und unterschiedlichem Aufbau, je nachdem, ob es sich um ein begrenztes Werk oder um ein Werk ohne geplanten Abschluß handelt. Jede hierarchische Stufe entspricht einem Datensatz, die zusammengehörigen Datensätze sind miteinander verknüpft. Inhaltlich enthält eine Stufe oft nur Teilinformationen des Werkes; erst die Stufen zusammen ergeben die vollständige Information. In der KOBV-Suchmaschine werden Dokumente aus verschiedenen Bibliotheken zusammengeführt. Hierarchische Strukturen potenzieren gewissermaßen die mit der Dublettenbehandlung (Match- und Merge-Verfahren) verbundene Problematik: Es müssen nicht nur Datensätze aus verschiedenen Bibliotheken zusammengeführt werden, sondern darüber hinaus die zusammengehörigen Datensätze der unterschiedlichen Hierarchiestufen. Der Artikel enthält eine ausführliche Analyse der in MAB2 vorkommenden hierarchischen Strukturen, beschreibt die Anforderungen für die Lieferung hierarchischer Datensätze aus den lokalen Systemen und stellt das Verfahren vor, wie in der KOBV-Suchmaschine mit diesen hierarchischen Datenstrukturen bei der Dublettenbehandlung umgegangen wird. Anhand von Fallbeispielen wird die Problematik der Verknüpfung zusammengeführter h-Sätze erörtert.

Description: This paper summarizes and discusses various characterizations of perfect graphs and mentions some open problems in this area.

Description: Die Recherche über die KOBV-Suchmaschine liefert Datensätze aus unterschiedlichen Bibliotheken. Damit der Nutzer nicht viele, unter Umständen lange Listen für jede Bibliothek durchblättern muss werden die Datensätze in der KOBV-Suchmaschine einer Dublettenbehandlung (Match- und Merge-Verfahren) unterzogen. Ziel dieses Verfahrens ist es, dem Nutzer möglichst nur einen einzigen Datensatz mit allen zugehörigen Bestandsnachweisen aus den Bibliotheken anzuzeigen. In dem vorliegenden Papier steht das Match-Verfahren, das von der KOBV-Projektgruppe eigens für den Einsatz in der KOBV-Suchmaschine entwickelt wurde, im Vordergrund. Das Merge-Verfahren, das auf Konzepte von Ex Libris zurückgeht, ist lediglich am Rande erwähnt. Ziel bei der Entwicklung des Match- und Merge-Verfahrens war es, in der KOBV-Suchmaschine ein Verfahren zu implementieren, das vollkommen automatisiert, ohne Zuhilfenahme manueller und intellektueller Eingriffe, abläuft. In diesem Papier sind die Grundlagen zum Match- und Merge-Verfahren in der KOBV-Suchmaschine zusammengefaßt. Zunächst wird definiert, was unter einer Dublette überhaupt zu verstehen ist. Die Begriffe Dokument und Werk werden analysiert, die wesentlich sind für die Entscheidung, welche Datensätze in der KOBV-Suchmaschine letztendlich zusammengeführt werden. Anhand umfassender Literaturrecherchen werden die zur Dublettenbehandlung herangezogenen bibliographischen Beschreibungselemente (Attribute) in verschiedenen MARC- und MAB-Datenbanken ermittelt und grundsätzliche Probleme beim Erkennen dubletter bibliographischer Datensätze aufgezeigt. Schließlich werden Verfahren vorgestellt und diskutiert, wie die Attribute in das Match- und Merge-Verfahren eingebunden werden: bei nur einer Gewichtung (positiver Wert) und bei zwei Gewichtungen (positiver und negativer Wert). Auf dieser Basis werden Tabellen mit Werten für zwei unterschiedliche Gewichtungsverfahren in der KOBV-Suchmaschine entwickelt, die als Ausgangswerte für erste Testverfahren in den Match- und Merge-Algorithmus in der KOBV-Suchmaschine implementiert werden.

Description: Abstract-Sammlung zum gleichnamigen Workshop am ZIB vom 19.--20. Mai 1999

Description: This monograph has been written to illustrate the interlocking of theory, algorithm, and application in developing solution techniques for complex PDE systems. A deep theoretical understanding is necessary to produce a powerful idea leading to a successful algorithm. Efficient and robust implementation is the key to make the algorithm perform satisfactorily. The extra insight obtained by solving real--life problems brings out the structure of the method more clearly and suggests often ways to improve the numerical algorithm. It is my intention to impart the beauty and complexity found in both the theoretical investigation of the adaptive algorithm proposed here, i.e., the coupling of Rosenbrock methods in time and multilevel finite elements in space, and its realization. I hope that this method will find many more interesting applications.

Description: Many optimization problems have several equivalent mathematical models. It is often not apparent which of these models is most suitable for practical computation, in particular, when a certain application with a specific range of instance sizes is in focus. Our paper addresses the Asymmetric Travelling Salesman Problem with time windows (ATSP-TW) from such a point of view. The real--world application we aim at is the control of a stacker crane in a warehouse. We have implemented codes based on three alternative integer programming formulations of the ATSP-TW and more than ten heuristics. Computational results for real-world instances with up to 233 nodes are reported, showing that a new model presented in a companion paper outperforms the other two models we considered --- at least for our special application --- and that the heuristics provide acceptable solutions.

Description: Das Konrad-Zuse-Zentrum für Informationstechnik Berlin (ZIB) und das Rechenzentrum der Universität Rostock, beide Einrichtungen betreiben massiv-parallele Rechner vom Typ CRAY T3E, haben sich an Hand einer Anwendung aus dem Bereich der Botanik mit den Möglichkeiten der Verteilung auf zwei Parallelrechner, gekoppelt nur über das Breitband-Wissenschaftsnetz des Deutschen Forschungsnetzes, vertraut gemacht. Das Projekt besteht aus zwei Teilen. Im ersten Teil wird ausführlich das zwischen den Rechnern liegende Netz und die Ergebnisse einer Performanceanalyse dieses Netzes dokumentiert. Der zweite Teil beschreibt die Anwendung "Simulation des Wachstums von Pflanzen"' sowie die Ergebnisse der Verteilung dieser Anwendung auf beide Rechner. \begin{center} \bf{Abstract} \end{center} The "'Konrad-Zuse-Zentrum für Informationstechnik Berlin"' (ZIB) and the Computing Centre of the University of Rostock operate high-performance computers of type CRAY T3E. In this project an application from the area of the botany is distributed on two parallel computers, only coupled through the Broadband Science Network of the German Research Network (DFN). This project consists of two parts. In the first part the network which is situated between the computers and the results of a performance analysis is documented in detail. The second part describes the application "'Simulation of the growth of plants"' as well as the results of the distribution of this application to both computers.

Description: The method of symmetry adapted wavepackets (SAWP) to solve the time-dependent Schrödinger equation for a highly symmetric potential energy surface is introduced. The angular dependence of a quantum-mechanical wavepackets is expanded in spherical harmonics where the number of close-coupled equations for the corresponding radial functions can be efficiently reduced by symmetry adaption of the rotational basis using the SWAP approach. Various techniques to generate symmetry adapted spherical harmonics (SASHs) for the point groups of highest symmetry (octahedral, icosahedral) are discussed. The standard projection operator technique involves the use of Wigner rotation matrices. Two methods to circumvent numerical instabilities occuring for large azimuthal quantum numbers are suggested. The first is based on a numerical scheme which employs Gaussian integrations yielding exact and stable results. The second is a recursive algorithm to generate higher order SASHs accurately and efficiently from lower order ones. The paper gives a complete set of ``seed functions'' generated by projection techniques which can be used obtain SASHs for all irreducible representations of the octahedral and icosahedral point groups recursively.

Description: The article surveys the development of novel mathematical concepts and algorithmic approaches based thereon in view of their possible applicability to biomolecular design. Both a first deterministic approach, based on the Frobenius-Perron operator corresponding to the flow of the Hamiltonian dynamics, and later stochastic approaches, based on a spatial Markov operator or on Langevin dynamics, can be subsumed under the unified mathematical roof of the transfer operator approach to effective dynamics of molecular systems. The key idea of constructing specific transfer operators especially taylored for the purpose of conformational dynamics appears as the red line throughout the paper. Different steps of the algorithm are exemplified by a trinucleotide molecular system as a small representative of possible RNA drug molecules.

Description: In this paper we discuss several ways to visualize stationary and non-stationary quantum mechanical systems. We demonstrate an approach for the quantitative interpretation of probability density isovalues which yields a reasonable correlation between isosurfaces for different timesteps. As an intuitive quantity for visualizing the momentum of a quantum system we propose the probability flow density which can be treated by vector field visualization techniques. Finally, we discuss the visualization of non-stationary systems by a sequence of single timestep images.

Description: One of the important tasks in Data Mining is automated cluster analysis. Self-Organizing Maps (SOMs) introduced by {\sc Kohonen} are, in principle, a powerful tool for this task. Up to now, however, its cluster identification part is still open to personal bias. The present paper suggests a new approach towards automated cluster identification based on a combination of SOMs with an eigenmode analysis that has recently been developed by {\sc Deuflhard et al.} in the context of molecular conformational dynamics. Details of the algorithm are worked out. Numerical examples from Data Mining and Molecular Dynamics are included.