Bibliothek

Beschreibung: While graph covering is a fundamental and well-studied problem, this field lacks a broad and unified literature review. The holistic overview of graph covering given in this article attempts to close this gap. The focus lies on a characterization and classification of the different problems discussed in the literature. In addition, notable results and common approaches are also included. Whenever appropriate, this review extends to the corresponding partitioning problems.

Beschreibung: We present an optimization model which is capable of routing and ordering trains on a microscopic level under a moving block regime. Based on a general timetabling definition (GTTP) that allows the plug in of arbitrarily detailed methods to compute running and headway times, we describe a layered graph approach using velocity expansion, and develop a mixed integer linear programming formulation. Finally, we present promising results for a German corridor scenario with mixed traffic, indicating that applying branch-and-cut to our model is able to solve reasonably sized instances with up to hundred trains to optimality.

Beschreibung: We propose a new mixed integer programming based heuristic for computing new benchmark primal solutions for instances of the PESPlib. The PESPlib is a collection of instances for the Periodic Event Scheduling Problem (PESP), comprising periodic timetabling problems inspired by real-world railway timetabling settings, and attracting several international research teams during the last years. We describe two strategies to merge a set of good periodic timetables. These make use of the instance structure and minimum weight cycle bases, finally leading to restricted mixed integer programming formulations with tighter variable bounds. Implementing this timetable merging approach in a concurrent solver, we improve the objective values of the best known solutions for the smallest and largest PESPlib instances by 1.7 and 4.3 percent, respectively.

Beschreibung: The Periodic Event Scheduling Problem (PESP) is the standard mathematical tool for optimizing periodic timetabling problems in public transport. A solution to PESP consists of three parts: a periodic timetable, a periodic tension, and integer periodic offset values. While the space of periodic tension has received much attention in the past, we explore geometric properties of the other two components, establishing novel connections between periodic timetabling and discrete geometry. Firstly, we study the space of feasible periodic timetables, and decompose it into polytropes, i.e., polytopes that are convex both classically and in the sense of tropical geometry. We then study this decomposition and use it to outline a new heuristic for PESP, based on the tropical neighbourhood of the polytropes. Secondly, we recognize that the space of fractional cycle offsets is in fact a zonotope. We relate its zonotopal tilings back to the hyperrectangle of fractional periodic tensions and to the tropical neighbourhood of the periodic timetable space. To conclude we also use this new understanding to give tight lower bounds on the minimum width of an integral cycle basis.

Beschreibung: Optimizing the transient control of gas networks is a highly challenging task. The corresponding model incorporates the combinatorial complexity of determining the settings for the many active elements as well as the non-linear and non-convex nature of the physical and technical principles of gas transport. In this paper, we present the latest improvements of our ongoing work to solve this problem for real-world, large-scale problem instances: By adjusting our mixed-integer non-linear programming model regarding the gas compression capabilities in the network, we reflect the technical limits of the underlying units more accurately while maintaining a similar overall model size. In addition, we introduce a new algorithmic approach that is based on splitting the complexity of the problem by first finding assignments for discrete variables and then determining the continuous variables as locally optimal solution of the corresponding non-linear program. For the first task, we design multiple different heuristics based on concepts for general time-expanded optimization problems that find solutions by solving a sequence of sub-problems defined on reduced time horizons. To demonstrate the competitiveness of our approach, we test our algorithm on particularly challenging historic demand scenarios. The results show that high-quality solutions are obtained reliably within short solving times, making the algorithm well-suited to be applied at the core of time-critical industrial applications.

Beschreibung: Public transportation networks are typically operated with a periodic timetable. The periodic event scheduling problem (PESP) is the standard mathematical modeling tool for periodic timetabling. PESP is a computationally very challenging problem: For example, solving the instances of the benchmarking library PESPlib to optimality seems out of reach. Since PESP can be solved in linear time on trees, and the treewidth is a rather small graph parameter in the networks of the PESPlib, it is a natural question to ask whether there are polynomial-time algorithms for input networks of bounded treewidth, or even better, fixed-parameter tractable algorithms. We show that deciding the feasibility of a PESP instance is NP-hard even when the treewidth is 2, the branchwidth is 2, or the carvingwidth is 3. Analogous results hold for the optimization of reduced PESP instances, where the feasibility problem is trivial. Moreover, we show W[1]-hardness of the general feasibility problem with respect to treewidth, which means that we can most likely only accomplish pseudo-polynomial-time algorithms on input networks with bounded tree- or branchwidth. We present two such algorithms based on dynamic programming. We further analyze the parameterized complexity of PESP with bounded cyclomatic number, diameter, or vertex cover number. For event-activity networks with a special—but standard—structure, we give explicit and sharp bounds on the branchwidth in terms of the maximum degree and the carvingwidth of an underlying line network. Finally, we investigate several parameters on the smallest instance of the benchmarking library PESPlib.

Beschreibung: Cut selection is a subroutine used in all modern mixed-integer linear programming solvers with the goal of selecting a subset of generated cuts that induce optimal solver performance. These solvers have millions of parameter combinations, and so are excellent candidates for parameter tuning. Cut selection scoring rules are usually weighted sums of different measurements, where the weights are parameters. We present a parametric family of mixed-integer linear programs together with infinitely many family-wide valid cuts. Some of these cuts can induce integer optimal solutions directly after being applied, while others fail to do so even if an infinite amount are applied. We show for a specific cut selection rule, that any finite grid search of the parameter space will always miss all parameter values, which select integer optimal inducing cuts in an infinite amount of our problems. We propose a variation on the design of existing graph convolutional neural networks, adapting them to learn cut selection rule parameters. We present a reinforcement learning framework for selecting cuts, and train our design using said framework over MIPLIB 2017. Our framework and design show that adaptive cut selection does substantially improve performance over a diverse set of instances, but that finding a single function describing such a rule is difficult. Code for reproducing all experiments is available at https://github.com/Opt-Mucca/Adaptive-Cutsel-MILP.

Beschreibung: Secure energy transport is considered as highly relevant for the basic infrastructure of nowadays society and economy. To satisfy increasing demands and to handle more diverse transport situations, operators of energy networks regularly expand the capacity of their network by building new network elements, known as the expansion planning problem. A key constraint function in expansion planning problems is a nonlinear and nonconvex potential loss function. In order to improve the algorithmic performance of state-of-the-art MINLP solvers, this paper presents an algebraic description for the convex envelope of this function. Through a thorough computational study, we show that this tighter relaxation tremendously improves the performance of the MINLP solver SCIP on a large test set of practically relevant instances for the expansion planning problem. In particular, the results show that our achievements lead to an improvement of the solver performance for a development version by up to 58%.

Beschreibung: It is well known as the Kelvin-Helmholtz instability (KHI) that an interface of tangential velocity discontinuity is necessarily unstable, regardless of the velocity difference's strength. However, the KHI is suppressed for shallow water flows if the Froude number, defined by the ratio of the velocity difference to the gravity wave's speed, is sufficiently large. In this investigation, we examine the effect of the depth difference of two fluid layers on the KHI. The depth difference enhances instability. Given the Froude number in the instability range, the growth rate sensitively depends on the depth ratio and increases monotonically with the depth ratio difference from unity. The critical value of the Froude number for stabilization varies with the depth ratio and attains the minimum value √8 for equal depth. This behavior is verified by asymptotic analysis.

Beschreibung: The European energy system has been through a fundamental transformation since the Paris Agreement to reduce greenhouse gas emissions. The transition involves several energy-generating and consuming sectors emphasizing sector coupling. The increase in the share of renewable energy sources has revealed the need for flexibility in the electri city grid. Thus, holistic planning of pathways towards decarbonized energy systems also involves assessing the gas infrastructure to provide such a flexibility and support for the security of supply. In this paper, we propose a workflow to investigate such optimal energy transition pathways considering sector coupling. This workflow involves an integrated operational analysis of the electricity market, its transmission grid, and the gas grid in high spatio-temporal resolution. In a case study on a pan-European scale between 2020-2050, we show that carbon neutrality can be reached within feasible additional costs and in time. However, the manifestation of the potential pathways strongly depends on political and technological constraints. Sector coupling acts as an enabler of cross-border cooperation to achieve both, decarbonization and security of supply.

Beschreibung: Biological armors derive their mechanical integrity in part from their geometric architectures, often involving tessellations: individual structural elements tiled together to form surface shells. The carapace of boxfish, for example, is comprised of mineralized polygonal plates, called scutes, arranged in a complex geometric pattern and nearly completely encasing the body. In contrast to artificial armors, the boxfish exoskeleton grows with the fish; the relationship between the tessellation and the gross structure of the armor is therefore critical to sustained protection throughout growth. To clarify whether or how the boxfish tessellation is maintained or altered with age, we quantify architectural aspects of the tessellated carapace of the longhorn cowfish Lactoria cornuta through ontogeny (across nearly an order of magnitude in standard length) and in a high-throughput fashion, using high-resolution microCT data and segmentation algorithms to characterize the hundreds of scutes that cover each individual. We show that carapace growth is canalized with little variability across individuals: rather than continually adding scutes to enlarge the carapace surface, the number of scutes is surprisingly constant, with scutes increasing in volume, thickness, and especially width with age. As cowfish and their scutes grow, scutes become comparatively thinner, with the scutes at the edges (weak points in a boxy architecture) being some of the thickest and most reinforced in younger animals and thinning most slowly across ontogeny. In contrast, smaller scutes with more variable curvature were found in the limited areas of more complex topology (e.g. around fin insertions, mouth, and anus). Measurements of Gaussian and mean curvature illustrate that cowfish are essentially tessellated boxes throughout life: predominantly zero curvature surfaces comprised of mostly flat scutes, and with scutes with sharp bends used sparingly to form box edges. Since growth of a curved, tiled surface with a fixed number of tiles would require tile restructuring to accommodate the surface’s changing radius of curvature, our results therefore illustrate a previously unappreciated advantage of the odd boxfish morphology: by having predominantly flat surfaces, it is the box-like body form that in fact permits a relatively straightforward growth system of this tessellated architecture (i.e. where material is added to scute edges). Our characterization of the ontogeny and maintenance of the carapace tessellation provides insights into the potentially conflicting mechanical, geometric and developmental constraints of this species, but also perspectives into natural strategies for constructing mutable tiled architectures.

Beschreibung: The electric conductivity of cardiac tissue determines excitation propagation and is important for quantifying ischemia and scar tissue and for building personalized models. Estimating conductivity distributions from endocardial mapping data is a challenging inverse problem due to the computational complexity of the monodomain equation, which describes the cardiac excitation. For computing a maximum posterior estimate, we investigate different optimization approaches based on adjoint gradient computation: steepest descent, limited memory BFGS, and recursive multilevel trust region methods, which are using mesh hierarchies or heterogeneous model hierarchies. We compare overall performance, asymptotic convergence rate, and pre-asymptotic progress on selected examples in order to assess the benefit of our multifidelity acceleration.

Beschreibung: Tai256c is the largest unsolved quadratic assignment problem (QAP) instance in QAPLIB; a 1.48% gap remains between the best known feasible objective value and lower bound of the unknown optimal value. This paper shows that the instance can be converted into a 256 dimensional binary quadratic optimization problem (BQOP) with a single cardinality constraint which requires the sum of the binary variables to be 92.The converted BQOP is much simpler than the original QAP tai256c and it also inherits some of the symmetry properties. However, it is still very difficult to solve. We present an efficient branch and bound method for improving the lower bound effectively. A new lower bound with 1.36% gap is also provided.

Beschreibung: The combination of Monte Carlo methods and deep learning has recently led to efficient algorithms for solving partial differential equations (PDEs) in high dimensions. Related learning problems are often stated as variational formulations based on associated stochastic differential equations (SDEs), which allow the minimization of corresponding losses using gradient-based optimization methods. In respective numerical implementations it is therefore crucial to rely on adequate gradient estimators that exhibit low variance in order to reach convergence accurately and swiftly. In this article, we rigorously investigate corresponding numerical aspects that appear in the context of linear Kolmogorov PDEs. In particular, we systematically compare existing deep learning approaches and provide theoretical explanations for their performances. Subsequently, we suggest novel methods that can be shown to be more robust both theoretically and numerically, leading to substantial performance improvements.

Beschreibung: We establish a connection between stochastic optimal control and generative models based on stochastic differential equations (SDEs) such as recently developed diffusion probabilistic models. In particular, we derive a Hamilton-Jacobi-Bellman equation that governs the evolution of the log-densities of the underlying SDE marginals. This perspective allows to transfer methods from optimal control theory to generative modeling. First, we show that the evidence lower bound is a direct consequence of the well-known verification theorem from control theory. Further, we develop a novel diffusion-based method for sampling from unnormalized densities -- a problem frequently occurring in statistics and computational sciences.

Beschreibung: This study investigates the progress made in LP and MILP solver performance during the last two decades by comparing the solver software from the beginning of the millennium with the codes available today. On average, we found out that for solving LP/MILP, computer hardware got about 20 times faster, and the algorithms improved by a factor of about nine for LP and around 50 for MILP, which gives a total speed-up of about 180 and 1,000 times, respectively. However, these numbers have a very high variance and they considerably underestimate the progress made on the algorithmic side: many problem instances can nowadays be solved within seconds, which the old codes are not able to solve within any reasonable time.

Beschreibung: We study two related problems concerning the number of monochromatic cliques in two-colorings of the complete graph that go back to questions of Erdős. Most notably, we improve the 25-year-old upper bounds of Thomason on the Ramsey multiplicity of K4 and K5 and we settle the minimum number of independent sets of size 4 in graphs with clique number at most 4. Motivated by the elusiveness of the symmetric Ramsey multiplicity problem, we also introduce an off-diagonal variant and obtain tight results when counting monochromatic K4 or K5 in only one of the colors and triangles in the other. The extremal constructions for each problem turn out to be blow-ups of a finite graph and were found through search heuristics. They are complemented by lower bounds and stability results established using Flag Algebras, resulting in a fully computer-assisted approach. More broadly, these problems lead us to the study of the region of possible pairs of clique and independent set densities that can be realized as the limit of some sequence of graphs.

Beschreibung: The Periodic Event Scheduling Problem (PESP) is the central mathematical model behind the optimization of periodic timetables in public transport. We apply Benders decomposition to the incidence-based MIP formulation of PESP. The resulting formulation exhibits particularly nice features: The subproblem is a minimum cost network flow problem, and feasibility cuts are equivalent to the well-known cycle inequalities by Odijk. We integrate the Benders approach into a branch-and-cut framework, and assess the performance of this method on instances derived from the benchmarking library PESPlib.

Beschreibung: Periodic timetabling is a central aspect of both the long-term organization and the day-to-day operations of a public transportation system. The Periodic Event Scheduling Problem (PESP), the combinatorial optimization problem that forms the mathematical basis of periodic timetabling, is an extremely hard problem, for which optimal solutions are hardly ever found in practice. The most prominent solving strategies today are based on mixed-integer programming, and there is a concurrent PESP solver employing a wide range of heuristics [Borndörfer et al., 2020]. We present tropical neighborhood search (tns), a novel PESP heuristic. The method is based on the relations between periodic timetabling and tropical geometry [Bortoletto et al., 2022]. We implement tns into the concurrent solver, and test it on instances of the benchmarking library PESPlib. The inclusion of tns turns out to be quite beneficial to the solver: tns is able to escape local optima for the modulo network simplex algorithm, and the overall share of improvement coming from tns is substantial compared to the other methods available in the solver. Finally, we provide better primal bounds for five PESPlib instances.

Beschreibung: OASIcs, Volume 106, ATMOS 2022, Complete Volume

Beschreibung: Extracting information about dynamical systems from models learned off simulation data has become an increasingly important research topic in the natural and engineering sciences. Modeling the Koopman operator semigroup has played a central role in this context. As the approximation quality of any such model critically depends on the basis set, recent work has focused on deriving data-efficient representations of the Koopman operator in low-rank tensor formats, enabling the use of powerful model classes while avoiding over-fitting. On the other hand, detailed information about the system at hand can be extracted from models for the infinitesimal generator, also called Kolmogorov backward operator for stochastic differential equations. In this work, we present a data-driven method to efficiently approximate the generator using the tensor train (TT) format. The centerpiece of the method is a TT representation of the tensor of generator evaluations at all data sites. We analyze consistency and complexity of the method, present extensions to practically relevant settings, and demonstrate its applicability to benchmark numerical examples.

Beschreibung: Finding connected subgraphs of maximum weight subject to additional constraints on the subgraphs is a common (sub)problem in many applications. In this paper, we study the Maximum Weight Connected Subgraph Problem with a given root node and a lower and upper capacity constraint on the chosen subgraph. In addition, the nodes of the input graph are colored blue and red, and the chosen subgraph is required to be balanced regarding its cumulated blue and red weight. This problem arises as an essential subproblem in district planning applications. We show that the problem is NP-hard and give an integer programming formulation. By exploiting the capacity and balancing condition, we develop a powerful reduction technique that is able to significantly shrink the problem size. In addition, we propose a method to strengthen the LP relaxation of our formulation by identifying conflict pairs, i.e., nodes that cannot be both part of a chosen subgraph. Our computational study confirms the positive impact of the new preprocessing technique and of the proposed conflict cuts.

Beschreibung: We consider autocovariance operators of a stationary stochastic process on a Polish space that is embedded into a reproducing kernel Hilbert space. We investigate how empirical estimates of these operators converge along realizations of the process under various conditions. In particular, we examine ergodic and strongly mixing processes and obtain several asymptotic results as well as finite sample error bounds. We provide applications of our theory in terms of consistency results for kernel PCA with dependent data and the conditional mean embedding of transition probabilities. Finally, we use our approach to examine the nonparametric estimation of Markov transition operators and highlight how our theory can give a consistency analysis for a large family of spectral analysis methods including kernel-based dynamic mode decomposition.

Beschreibung: This work addresses the problem of determining the number of components from sequential spectroscopic data analyzed by non-negative matrix factorization without separability assumption (SepFree NMF). These data are stored in a matrix M of dimension “measured times” versus “measured wavenumbers” and can be decomposed to obtain the spectral fingerprints of the states and their evolution over time. SepFree NMF assumes a memoryless (Markovian) process to underline the dynamics and decomposes M so that M=WH, with W representing the components’ fingerprints and H their kinetics. However, the rank of this decomposition (i.e., the number of physical states in the process) has to be guessed from pre-existing knowledge on the observed process. We propose a measure for determining the number of components with the computation of the minimal memory effect resulting from the decomposition; by quantifying how much the obtained factorization is deviating from the Markovian property, we are able to score factorizations of a different number of components. In this way, we estimate the number of different entities which contribute to the observed system, and we can extract kinetic information without knowing the characteristic spectra of the single components. This manuscript provides the mathematical background as well as an analysis of computer generated and experimental sequentially measured Raman spectra.

Beschreibung: We consider the line planning problem in public transport in the Parametric City, an idealized model that captures typical scenarios by a (small) number of parameters. The Parametric City is rotation symmetric, but optimal line plans are not always symmetric. This raises the question to quantify the symmetry gap between the best symmetric and the overall best solution. For our analysis, we formulate the line planning problem as a mixed integer linear program, that can be solved in polynomial time if the solutions are forced to be symmetric. The symmetry gap is provably small when a specific Parametric City parameter is fixed, and we give an approximation algorithm for line planning in the Parametric City in this case. While the symmetry gap can be arbitrarily large in general, we show that symmetric line plans are a good choice in most practical situations.

Beschreibung: In this paper, we consider the eigenvalue PDE problem of the infinitesimal generators of metastable diffusion processes. We propose a numerical algorithm based on training artificial neural networks for solving the leading eigenvalues and eigenfunctions of such high-dimensional eigenvalue problem. The algorithm is useful in understanding the dynamical behaviors of metastable processes on large timescales. We demonstrate the capability of our algorithm on a high-dimensional model problem, and on the simple molecular system alanine dipeptide.

Beschreibung: We propose new Markov Chain Monte Carlo algorithms to sample probability distributions on submanifolds, which generalize previous methods by allowing the use of set-valued maps in the proposal step of the MCMC algorithms. The motivation for this generalization is that the numerical solvers used to project proposed moves to the submanifold of interest may find several solutions. We show that the new algorithms indeed sample the target probability measure correctly, thanks to some carefully enforced reversibility property. We demonstrate the interest of the new MCMC algorithms on illustrative numerical examples.

Beschreibung: As a result of the legislation for gas markets introduced by the European Union in 2005, separate independent companies have to conduct the transport and trading of natural gas. The current gas market of Germany, which has a market value of more than 54 billion USD, consists of Transmission System Operators (TSO), network users, and traders. Traders can nominate a certain amount of gas anytime and anywhere in the network. Such unrestricted access for the traders, on the other hand, increase the uncertainty in the gas supply management. Some customers’ behaviors may cause abrupt structural changes in gas flow time series. In particular, it is a challenging task for the TSO operators to predict gas nominations 6 to 10 h-ahead. In our study, we aim to investigate the regime changes in time series of nominations to predict the 6 to 10 h-ahead of gas nominations.

Beschreibung: During the apparition of comet 67P/Churyumov-Gerasimenko (67P/C-G) solar irradiation causes varying rates for sublimation of volatile species from the cometary nucleus. Because sublimation processes take place close to the cometary surface, the relative abundance of volatiles in the coma and the ice composition are related to each other. To quantify this relation we assume a model for the expansion of a collisionless gas from the surface into the surrounding space. We use an inverse model approach to relate the in situ measurements of gas densities from the two Rosetta instruments COPS (COmet Pressure Sensor) and DFMS (Double Focusing Mass Spectrometer) at the positions of the spacecraft to the locations of surface gas emissions during the Rosetta mission 2014-2016. We assume the temporally integrated gas emissions to be representative for the ice composition close to the surface. Our analysis shows characteristic differences in the ice compositions between both hemispheres of 67P/C-G. In particular CO2 ice has a reduced abundance on the northern hemisphere. In contrast to the hemispherical differences, the two lobes do not show significant differences in terms of their ice composition.

Beschreibung: The Rosetta mission to comet 67P/C-G provided a detailed view of the near nucleus environment of an active Jupiter family comet. The continuous monitoring of the gas pressure with the ROSINA experiment at the location of the Rosetta spacecraft in combination with the images of the dust environment acquired by the OSIRIS cameras allows one to test different hypotheses about the origin of the dust and gas emissions. In addition the orbital elements and the rotation axis and spin rate of the nucleus are affected by the gas release.

Beschreibung: The Moon as our nearest celestial object is one of the most important bodies for space resource exploration and planetary science. However, knowledge of the physical properties of the lunar regolith is required for the exploitation of lunar resources and for understanding the Moon's geologic history. This knowledge comes mainly from Apollo in-situ experiments and returned samples, but the global distribution of these properties is still poorly understood. Remote sensing measurements offer the opportunity to derive properties of unsampled areas with the help of models. In our study, a microphysical thermal model for the lunar regolith was developed and the simulated surface temperatures were compared with thermal emission measurements from the Diviner radiometer on board the Lunar Reconnaissance Orbiter (LRO) to derive regolith properties. This work expands upon previous investigations of lunar regolith properties using Diviner data, by more directly simulating physical properties such as particle size and porosity.

Beschreibung: Recently developed Concentric Tube Continuum Robots (CTCRs) are widely exploited in, for example in minimally invasive surgeries which involve navigating inside narrow body cavities close to sensitive regions. These CTCRs can be controlled by extending and rotating the tubes in order to reach a target point or perform some task. The robot must deviate as little as possible from this narrow space and avoid damaging neighbouring tissue. We consider \emph{open-loop} optimal control of CTCRs parameterized over pseudo-time, primarily aiming at minimizing the robot's working volume during its motion. External loads acting on the system like tip loads or contact with tissues are not considered here. We also discussed the inclusion of tip's orientation in the optimal framework to perform some tasks. We recall a quaternion-based formulation of the robot configuration, discuss discretization, develop optimization objectives addressing different criteria, and investigate their impact on robot path planning for several numerical examples. This optimal framework can be applied to any backbone based continuum robots.

Beschreibung: Image segmentation is an active area of research for more than 30 years. Traditional image segmentation algorithms are problem-specific and limited in scope. On the other hand, machine learning offers an alternative paradigm where predefined features are combined into different classifiers, providing pixel-level classification and segmentation. However, machine learning only can not address the question as to which features are appropriate for a certain classification problem. This paper presents a project supported in part by the International Neuroinformatics Coordination Facility through the Google Summer of code. The project resulted in an automated image segmentation and classification platform, called Active Segmentation for ImageJ (AS/IJ). The platform integrates a set of filters computing differential geometrical invariants and combines them with machine learning approaches.

Beschreibung: Agent-based epidemiological models have been applied widely successfully during the SARS-CoV-2 pandemic and assisted policymakers in assessing the effectiveness of intervention strategies. The computational complexity of agent-based models is still challenging, and therefore it is important to utilize modern multi-core systems as good as possible. In this paper, we are presenting our work on parallelizing the epidemiological simulation model MATSim Episim. Episim combines a large-scale person-centric human mobility model with a mechanistic model of infection and a person-centric disease progression model. In general, the parallelization of agent-based models with an inherent sequential structure — in the case of epidemiological models, the temporal order of the individual movements of the agents — is challenging. Especially when the underlying social network is irregular and dynamic, they require frequent communication between the processing elements. In Episim, however, we were able to take advantage of the fact that people are not contagious on the same day they become infected, and therefore immediate health synchronization is not required. By parallelizing some of the most computationally intensive submodels, we are now able to run MATSim Episim simulations up to eight times faster than the serial version. This makes it feasible to increase the number of agents, e.g. to run simulations for the whole of Germany instead of just Berlin as before.

Beschreibung: The paper's main result is a simple derivation rule for the Jacobi polynomials with respect to their parameters, i.e. for $\partial_{\alpha} P_n^{\alpha,\beta}$, and $\partial_{\beta} P_n^{\alpha,\beta}$. It is obtained via relations for the Gaussian hypergeometric function concerning parameter derivatives and integer shifts in the first two arguments. These have an interest on their own for further applications to continuous and discrete orthogonal polynomials. The study is motivated by a Galerkin method with moving weight, presents all proofs in detail, and terminates in a brief discussion of the generated polynomials.

Beschreibung: We derive a simple accuracy matching strategy for inexact Gauss Newton methods and apply it to the numerical solution of boundary value problems of ordinary differential equations by collocation. The matching strategy is based on an affine contravariant convergence theorem, i. e. , the characteristic constants are invariant under affine transformations of the domain. The inexact Gauss Newton method is applied to an integral formulation of the BVP. As discretization for the arising linear subproblems we employ adaptive collocation at Gaussian nodes with varying local orders and stepsizes. The grids are chosen via adaptive refinement and order selection.

Beschreibung: In this article we present a method to implement orthogonal polynomials and many other special functions in Computer Algebra systems enabling the user to work with those functions appropriately, and in particular to verify different types of identities for those functions. Some of these identities like differential equations, power series representations, and hypergeometric representations can even dealt with algorithmically, i.\ e.\ they can be computed by the Computer Algebra system, rather than only verified. The types of functions that can be treated by the given technique cover the generalized hypergeometric functions, and therefore most of the special functions that can be found in mathematical dictionaries. The types of identities for which we present verification algorithms cover differential equations, power series representations, identities of the Rodrigues type, hypergeometric representations, and algorithms containing symbolic sums. The current implementations of special functions in existing Computer Algebra systems do not meet these high standards as we shall show in examples. They should be modified, and we show results of our implementations.

Beschreibung: {\newcommand{\R} {{\rm {\mbox{\protect\makebox[.15em][l]{I}R}}}} Given a list of $n$ numbers in $\R $, one wants to decide wether every number in the list occurs at least $k$ times. I will show that $(1-\epsilon)n\log_3(n/k)$ is a lower bound for the depth of a linear decision tree determining this problem. This is done by using the Björner-Lov\'asz method, which turns the problem into one of estimating the Möbius function for a certain partition lattice. I will also calculate the exponential generating function for the Möbius function of a partition poset with restricted block sizes in general.}

Beschreibung: We present an adaptive Rothe method for two--dimensional problems combining an embedded Runge--Kutta scheme in time and a multilevel finite element discretization in space. The spatial discretization error is controlled by a posteriori error estimates based on interpolation techniques. A computational example for a thermodiffusive flame propagation model illustrates the high accuracy that is possible with the proposed method.

Beschreibung: The multicommodity linear formulation of the Fixed Charge Network Flow Design problem is known to have significantly sharp linear relaxation lower bounds. However the tradeoff is the introduction of a large amount of artificial variables. We exhibit a class of special instances for which the lower bound is tight. Further we completly describe the polyhedron in the space of the natural variables.

Beschreibung: Die von der DMV-Fachgruppe Scientific Computing in Kooperation mit dem gleichnamigen GAMM-Fachausschuss organisierte Tagung \glqq Scientific Computing in der Theoretischen Physik\grqq~fand vom 16. - 18. März 1994 am Fachbereich Mathematik und Informatik der Freien Universität Berlin statt. Ziel des Workshops war, die Kontakte zwischen den Fachleuten der Gebiete {\em Computational Physics} und {\em Scientific Computing} zu intensivieren. Schwerpunkte des Workshops waren numerische Simulation von Transportmodellen der Astrophysik und Halbleiterphysik, Multilevel-Methoden für partielle Differentialgleichungen sowie Monte-Carlo-Methoden und molekulardynamische Verfahren für Probleme der Statistischen Physik und Quantenfeldtheorie. Der Workshop fand ein äusserst positives Echo und führte über 70 Teilnehmer der verschiedenen Teilgebiete der Theoretischen Physik und ca. 50 Teilnehmer aus dem Bereich der Numerischen Mathematik zusammen. \originalTeX

Beschreibung: We give an overview of an approach on special functions due to Truesdell, and show how it can be used to develop certain type of identities for special functions. Once obtained, these identities may be verified by an independent algorithmic method for which we give some examples.

Beschreibung: {\newcommand{\N} {{\rm {\mbox{\protect\makebox[.15em][l]{I}N}}}} In several publications the first author published an algorithm for the conversion of analytic functions for which derivative rules are given into their representing power series $\sum\limits_{k=0}^{\infty}a_{k}z^{k}$ at the origin and vice versa, implementations of which exist in {\sc Mathematica}, {\sc Maple} and {\sc Reduce}. One main part of this procedure is an algorithm to derive a homogeneous linear differential equation with polynomial coefficients for the given function. We call this type of ordinary differential equations {\sl simple}. Whereas the opposite question to find functions satisfying given differential equations is studied in great detail, our question to find differential equations that are satisfied by given functions seems to be rarely posed. In this paper we consider the family $F$ of functions satisfying a simple differential equation generated by the rational, the algebraic, and certain transcendental functions. It turns out that $F$ forms a linear space of transcendental functions. % with polynomial function coefficients. Further $F$ is closed under multiplication and under the composition with rational functions and rational powers. These results had been published by Stanley who had proved them by theoretical algebraic considerations. In contrast our treatment is purely algorithmically oriented. We present algorithms that generate simple differential equation for $f+g$, $f\cdot g$, $f\circ r$ ($r$ rational), and $f\circ x^{p/q}$ ($p,q\in\N_0$), given simple differential equations for $f$, and $g$, and give a priori estimates for the order of the resulting differential equations. We show that all order estimates are sharp. After finishing this article we realized that in independent work Salvy and Zimmermann published similar algorithms. Our treatment gives a detailed description of those algorithms and their validity.}

Beschreibung: The power of the symbolic math system {\small REDUCE} for solving large and difficult problems in science and engineering is demonstrated by a set of model problems. These include algebraic equation solving, formal variable elimination, formal power series, symbolic treatment of differential equations and applications from theoretical physics.

Beschreibung: Results from finite-element-calculations are usually visualized by colored surface- and contour-line-plots or polygonal patches or simply displaced lines and grids. In computer graphics however more advanced techniques like texture-mapping and NURBS are well established and there exist efficient algorithms and implementations. We show that these techniques are not only easy to use, but form a very natural and far more efficient approach for visualization of higher order finite-element's solutions like in $p$- and $h$-$p$-version. Texture-mapping is useful for displaying vector-valued data, too.

Beschreibung: In Quantum Chemistry the field of Laser--Assisted Molecular Control'' has received a considerable amount of attention recently. One key problem in this new field is the simulation of the dynamical reaction of a molecule subjected to external radiation. This problem is described by the Schrödinger equation, which, after eigenfunction expansion, can be written in the form of a large system of ordinary differential equations, the solutions of which show a highly oscillatory behaviour. The oscillations with high frequencies and small amplitudes confine the stepsizes of any numerical integrator -- an effect, which, in turn, blows up the simulation time. Larger stepsizes can be expected by averaging these fast oscillations, thus smoothing the trajectories. Standard smoothing techniques (averaging, filtering) would kill the whole process and thus, lead to wrong numerical results. To avoid this unwanted effect and nevertheless speed up computations, this paper presents a quasiresonant smoothing algorithm (QRS). In QRS, a natural splitting parameter $\delta$ controls the smoothing properties. An adaptive QRS--version (AQRS) is presented which includes an error estimation scheme for choosing this parameter $\delta$ in order to meet a given accuracy requirement. In AQRS $\delta$ is permanently adapted to the solution properties for computing the chemically necessary information'' only. The performance of AQRS is demonstrated in several test problems from the field Laser--Assisted Selective Excitation of Molecules'' in which the external radiation is a picosecond laser pulse. In comparison with standard methods speedup factors of the order of $10^2$ are observed.

Beschreibung: This article describes the REDUCE package ZEILBERG implemented by Gregor Stölting and the author. The REDUCE package ZEILBERG is a careful implementation of the Gosper (The sum package contains also a partial implementation of the Gosper algorithm.) and Zeilberger algorithms for indefinite, and definite summation of hypergeometric terms, respectively. An expression $a_k$ is called a {\sl hypergeometric term} (or {\sl closed form}), if $a_{k}/a_{k-1}$ is a rational function with respect to $k$. Typical hypergeometric terms are ratios of products of powers, factorials, $\Gamma$ function terms, binomial coefficients, and shifted factorials (Pochhammer symbols) that are integer-linear in their arguments.

Beschreibung: We test the performance of the multicanonical approach for biological molecules. The simulated molecules are frustrated systems with a complicated energy landscape. The resulting slowing down in simulations is alleviated by our ansatz. We perform a multicanonical simulation of nonpolar amino acids and study their $\alpha$-helix propensities. The results are shown to be in agreement with recent experimental results.

Beschreibung: In an array of coupled oscillators {\em synchronous chaos} may occur in the sense that all the oscillators behave identically although the corresponding motion is chaotic. When a parameter is varied this fully symmetric dynamical state can lose its stability, and the main purpose of this paper is to investigate which type of dynamical behavior is expected to be observed once the loss of stability has occurred. The essential tool is a classification of Lyapunov exponents based on the symmetry of the underlying problem. This classification is crucial in the derivation of the analytical results but it also allows an efficient computation of the dominant Lyapunov exponent associated with each symmetry type. We show how these dominant exponents determine the stability of invariant sets possessing various instantaneous symmetries and this leads to the idea of {\em symmetry breaking bifurcations of chaotic attractors}. Finally the results and ideas are illustrated for several systems of coupled oscillators.

Beschreibung: We present new Monte Carlo results in non-compact lattice QED with staggered fermions down to $m_0 = 0.005$. This extends our previous investigations on the nature of the continuum limit of QED.

Beschreibung: The celebrated Zeilberger algorithm which finds holonomic recurrence equations for definite sums of hypergeometric terms $F(n,k)$ is extended to certain nonhypergeometric terms. An expression $F(n,k)$ is called hypergeometric term if both $F(n+1,k)/F(n,k)$ and $F(n,k+1)/F(n,k)$ are rational functions. Typical examples are ratios of products of exponentials, factorials, $\Gamma$ function terms, binomial coefficients, and Pochhammer symbols that are integer-linear with respect to $n$ and $k$ in their arguments. We consider the more general case of ratios of products of exponentials, factorials, $\Gamma$ function terms, binomial coefficients, and Pochhammer symbols that are rational-linear with respect to $n$ and $k$ in their arguments, and present an extended version of Zeilberger's algorithm for this case, using an extended version of Gosper's algorithm for indefinite summation. In a similar way the Wilf-Zeilberger method of rational function certification of integer-linear hypergeometric identities is extended to rational-linear hypergeometric identities. The given algorithms on definite summation apply to many cases in the literature to which neither the Zeilberger approach nor the Wilf-Zeilberger method is applicable. Examples of this type are given by theorems of Watson and Whipple, and a large list of identities (``Strange evaluations of hypergeometric series'') that were studied by Gessel and Stanton. It turns out that with our extended algorithms practically all hypergeometric identities in the literature can be verified. Finally we show how the algorithms can be used to generate new identities. REDUCE and MAPLE implementations of the given algorithms can be obtained from the author, many results of which are presented in the paper.

Beschreibung: We present a set of C++ classes that realize an abstract inexact Gauss Newton method in combination with a continuation process for the solution of parameter dependent nonlinear problems. The object oriented approach allows the continuation of different types of solutions within the same framework. \\{\bf Abstract: }We present a set of C++ classes that realize an abstract inexact Gauss Newton method in combination with a continuation process for the solution of parameter dependent nonlinear problems. The object oriented approach allows the continuation of different types of solutions within the same framework.

Beschreibung: We investigate the behavior of randomized simplex algorithms on special linear programs. For this, we develop combinatorial models for the Klee-Minty cubes and similar linear programs with exponential decreasing paths. The analysis of two randomized pivot rules on the Klee-Minty cubes leads to (nearly) quadratic lower bounds for the complexity of linear programming with random pivots. Thus we disprove two bounds conjectured in the literature. At the same time, we establish quadratic upper bounds for random pivots on the linear programs under investigation. This motivates the question whether some randomized pivot rules possibly have quadratic worst-case behavior on general linear programs.

Beschreibung: We consider nested iterations, in which the multigrid method is replaced by some simple basic iteration procedure, and call them {\em cascadic iterations}. They were introduced by Deuflhard, who used the conjugate gradient method as basic iteration (CCG method). He demonstrated by numerical experiments that the CCG method works within a few iterations if the linear systems on coarser triangulations are solved accurately enough. Shaidurov subsequently proved multigrid complexity for the CCG method in the case of $H^2$-regular two-dimensional problems with quasi-uniform triangulations. We show that his result still holds true for a large class of smoothing iterations as basic iteration procedure in the case of two- and three-dimensional $H^{1+\alpha}$-regular problems. Moreover we show how to use cascadic iterations in adaptive codes and give in particular a new termination criterion for the CCG method.

Beschreibung: The results from invariant theory and the results for semi-invariants and equivariants are summarized in a way suitable for the combination with Gröbner basis computation. An algorithm for the determination of fundamental equivariants using projections and a Poincar\'{e} series is described. Secondly, an algorithm is given for the representation of an equivariant in terms of the fundamental equivariants. Several ways for the exact determination of zeros of equivariant systems are discussed

Beschreibung: We investigate the problem of partitioning the nodes of a graph under capacity restriction on the sum of the node weights in each subset of the partition. The objective is to minimize the sum of the costs of the edges between the subsets of the partition. This problem has a variety of applications, for instance in the design of electronic circuits and devices. We present alternative integer programming formulations for this problem and discuss the links between these formulations. Having chosen to work in the space of edges of the multicut, we investigate the convex hull of incidence vectors of feasible multicuts. In particular, several classes of inequalities are introduced, and their strength and robustness are analyzed as various problem parameters change.

Beschreibung: In this paper we consider the problem of $k$-partitioning the nodes of a graph with capacity restrictions on the sum of the node weights in each subset of the partition, and the objective of minimizing the sum of the costs of the edges between the subsets of the partition. Based on a study of valid inequalities, we present a variety of separation heuristics for so-called cycle, cycle with ears, knapsack tree and path-block-cycle inequalities. The separation heuristics, plus primal heuristics, have been implemented in a branch-and-cut routine using a formulation including the edges with nonzero costs and node variables. Results are presented for three classes of problems: equipartitioning problems arising in finite element methods and partitioning problems associated with electronic circuit layout and compiler design.

Beschreibung: {\def\N{{\mbox{{\rm I\kern-0.22emN}}}} Let a set $N$ of items, a capacity $F \in \N$ and weights $a_i \in \N$, $i \in N$ be given. The 0/1 knapsack polytope is the convex hull of all 0/1 vectors that satisfy the inequality $$\sum_{i \in N} a_i x_i \leq F.$$ In this paper we present a linear description of the 0/1 knapsack polytope for the special case where $a_i \in \{\mu,\lambda\}$ for all items $i \in N$ and $1 \leq \mu 〈 \lambda \leq b$ are two natural numbers. The inequalities needed for this description involve elements of the Hilbert basis of a certain cone. The principle of generating inequalities based on elements of a Hilbert basis suggests further extensions.}

Beschreibung: We compare a few variants of the recently proposed multicanonical method with the well known simulated annealing for the effectiveness in search of the energy global minimum of a biomolecular system. For this we study in detail Met-enkephalin, one of the simplest peptides. We show that the new method not only outperforms simulated annealing in the search of the energy groundstate but also provides more statistical-mechanical information about the system.

Beschreibung: We demonstrate the effectiveness of the multicanonical algorithm for the tertiary structure prediction of peptides and proteins. Unlike to simulated annealing the relationship to the canonical ensemble remains exactly controlled. Hence, the new method allows not only the prediction of the lowest-energy conformation, but also the calculation of thermodynamic quantities at various temperature from one run.

Beschreibung: Large chemical computations show the need for full adaptivity supporting the development of robust and highly efficient programs. For solutions possessing sharp moving spatial transitions, as travelling wavefronts or emerging boundary and internal layers, an automatic adjustment of both the space and the time stepsize is generally accepted to be more successful in efficient resolving critical regions of high spatial and temporal activity. In contrast to the widespread discretization sequence first space then time the reversed sequence first time then space is employed. Full adaptivity of the proposed algorithm is realized by combining embedded time discretization and multilevel finite element space discretization. In this paper the algorithm is described for one--dimensional problems. The numerical results show the significantly new perspectives opened by this approach.

Beschreibung: An error controlled finite elemente method (FEM) for solving stationary Schrödinger equations in three space dimensions is proposed. The method is based on an adaptive space discretization into tetrahedra and local polynomial basis functions of order $p=1$--$5$ defined on these tetrahedra. According to a local error estimator the triangulation is automatically adapted to the solution. Numerical results for standard problems appearing in vibrational motion and molecular structure calculations are presented and discussed. Relative precisions better than 1e-8 are obtained. For equilateral H$_3^{++}$ the adaptive FEM turns out to be superior to global basis set expansions in the literature. Our precise FEM results exclude in a definite manner the stability or metastability of equilateral H$_3^{++}$ in its groundstate.

Beschreibung: {\def\NP{\hbox{$\cal N\kern-.1667em\cal P$}} The {\sl storage assignment problem} asks for the cost minimal assignment of containers with different sizes to storage locations with different capacities. Such problems arise, for instance, in the optimal control of automatic storage devices in flexible manufacturing systems. This problem is known to be $\NP$-hard in the strong sense. We show that the storage assignment problem is $\NP$-hard for {\sl bounded sizes and capacities}, even if the sizes have values $1$ and~$2$ and the capacities value~$2$ only, a case we encountered in practice. Moreover, we prove that no polynomial time $\epsilon$-approximation algorithm exists. This means that almost all storage assignment problems arising in practice are indeed hard.}

Beschreibung: We consider the numerical treatment of Hamiltonian systems that contain a potential which grows large when the system deviates from the equilibrium value of the potential. Such systems arise, e.g., in molecular dynamics simulations and the spatial discretization of Hamiltonian partial differential equations. Since the presence of highly oscillatory terms in the solutions forces any explicit integrator to use very small step-size, the numerical integration of such systems provides a challenging task. It has been suggested before to replace the strong potential by a holonomic constraint that forces the solutions to stay at the equilibrium value of the potential. This approach has, e.g., been successfully applied to the bond stretching in molecular dynamics simulations. In other cases, such as the bond-angle bending, this methods fails due to the introduced rigidity. Here we give a careful analysis of the analytical problem by means of a smoothing operator. This will lead us to the notion of the smoothed dynamics of a highly oscillatory Hamiltonian system. Based on our analysis, we suggest a new constrained formulation that maintains the flexibility of the system while at the same time suppressing the high-frequency components in the solutions and thus allowing for larger time steps. The new constrained formulation is Hamiltonian and can be discretized by the well-known SHAKE method.