TY - GEN A1 - Grötschel, Martin A1 - Martin, Alexander A1 - Weismantel, Robert T1 - Packing Steiner Trees: Polyhedral Investigations. N2 - Let $G=(V,E)$ be a graph and $T\subseteq V$ be a node set. We call an edge set $S$ a Steiner tree with respect to $T$ if $S$ connects all pairs of nodes in $T$. In this paper we address the following problem, which we call the weighted Steiner tree packing problem. Given a graph $G=(V,E)$ with edge weights $w_e$, edge capacities $c_e, e \in E,$ and node sets $T_1,\ldots,T_N$, find edge sets $S_1,\ldots,S_N$ such that each $S_k$ is a Steiner tree with respect to $T_k$, at most $c_e$ of these edge sets use edge $e$ for each $e\in E$, and such that the sum of the weights of the edge sets is minimal. Our motivation for studying this problem arises from the routing problem in VLSI-design, where given sets of points have to be connected by wires. We consider the Steiner tree packing Problem from a polyhedral point of view and define an appropriate polyhedron, called the Steiner tree packing polyhedron. The goal of this paper is to (partially) describe this polyhedron by means of inequalities. It turns out that, under mild assumptions, each inequality that defines a facet for the (single) Steiner tree polyhedron can be lifted to a facet-defining inequality for the Steiner tree packing polyhedron. The main emphasis of this paper lies on the presentation of so-called joint inequalities that are valid and facet-defining for this polyhedron. Inequalities of this kind involve at least two Steiner trees. The classes of inequalities we have found form the basis of a branch & cut algorithm. This algorithm is described in our companion paper SC 92-09. T3 - ZIB-Report - SC-92-08 KW - cutting planes KW - Facets KW - Packing KW - polyhedron KW - Steiner tree Y1 - 1992 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-786 ER - TY - GEN A1 - Grötschel, Martin A1 - Martin, Alexander A1 - Weismantel, Robert T1 - Packing Steiners Trees: A Cutting Plane Algorithm and Computational Results. N2 - In this paper we describe a cutting plane algorithm for the Steiner tree packing problem. We use our algorithm to solve some switchbox routing problems of VLSI-design and report on our computational experience. This includes a brief discussion of separation algorithms, a new LP-based primal heuristic and implementation details. The paper is based on the polyhedral theory for the Steiner tree packing polyhedron developed in our companion paper SC 92-8 and meant to turn this theory into an algorithmic tool for the solution of practical problems. T3 - ZIB-Report - SC-92-09 Y1 - 1992 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-792 ER - TY - GEN A1 - Jünger, Michael A1 - Martin, Alexander A1 - Reinelt, Gerhard A1 - Weismantel, Robert T1 - Quadratic 0/1 Optimization and a Decomposition Approach for the Placement of Electronic Circuits. N2 - The placement in the layout design of electronic circiuts consists of finding a non- overlapping assignment of rectangular cells to positions on the chip so what wireability is guaranteed and certain technical constraints are met.This problem can be modelled as a quadratic 0/1- program subject to linear constraints. We will present a decomposition approach to the placement problem and give results about $NP$-hardness and the existence of $\varepsilon$-approximative algorithms for the involved optimization problems. A graphtheoretic formulation of these problems will enable us to develop approximative algorithms. Finally we will present details of the implementation of our approach and compare it to industrial state of the art placement routines. {\bf Keywords:} Quadratic 0/1 optimization, Computational Complexity, VLSI-Design. T3 - ZIB-Report - SC-92-10 KW - quadratic 0/1 optimization KW - computational complexity KW - VLSI-Design Y1 - 1992 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-803 ER - TY - GEN A1 - Schütte, Christof A1 - Wulkow, Michael T1 - Quantum Theory with Discrete Spectra and Countable Systems of Differential Equations - A Numerical Treatment of RamanSpectroscopy. N2 - Models for occupation dynamics in discrete quantum systems lead to large or even infinite systems of ordinary differential equations. Some new mathematical techniques, developed for the simulation of chemical processes, make a numerical solution of countable systems of ordinary differential equations possible. Both, a basic physical concept for the construction of such systems and the structure of the numerical tools for solving them are presented. These conceptual aspects are illustrated by a simulation of an occupation process from spectroscopy. In this example the structures of rotation spectra observed in infrared spectroscopy are explained and some possibilities for an extension of the model are shown. T3 - ZIB-Report - SC-92-07 Y1 - 1992 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-778 ER - TY - GEN A1 - Kornhuber, Ralf A1 - Wittum, Gabriel T1 - Discretization and Iterative Solution of Convection Diffusion Equations. N2 - We propose an extended box method which turns out to be a variant of standard finite element methods in the case of pure diffusion and an extension of backward differencing to irregular grids if only convective transport is present. Together with the adaptive orientation proposed in a recent paper and a streamline ordering of the unknowns, this discretization leads to a highly efficient adaptive method for the approximation of internal layers in the case of large local Peclet numbers. T3 - ZIB-Report - SC-92-06 Y1 - 1992 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-762 ER - TY - GEN A1 - Lang, Jens A1 - Walter, Artur T1 - A Finite Element Method Adaptive in Space and Time for Nonlinear Reaction-Diffusion- Systems. N2 - Large scale combustion simulations show the need for adaptive methods. First, to save computation time and mainly to resolve local and instationary phenomena. In contrast to the widespread method of lines, we look at the reaction- diffusion equations as an abstract Cauchy problem in an appropriate Hilbert space. This means, we first discretize in time, assuming the space problems solved up to a prescribed tolerance. So, we are able to control the space and time error separately in an adaptive approach. The time discretization is done by several adaptive Runge-Kutta methods whereas for the space discretization a finite element method is used. The different behaviour of the proposed approaches are demonstrated on many fundamental examples from ecology, flame propagation, electrodynamics and combustion theory. {\bf Keywords:} initial boundary value problem, Rothe- method, adaptive Runge-Kutta method, finite elements, mesh refinement. {\bf AMS CLASSIFICATION:} 65J15, 65M30, 65M50. T3 - ZIB-Report - SC-92-05 KW - initial boundary value problem KW - Rothe method KW - adaptive Runge-Kutta method KW - finite elements KW - mesh refinement Y1 - 1992 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-755 ER - TY - GEN A1 - Grötschel, Martin T1 - Discrete Mathematics in Manufacturing. N2 - Manufacturing is a topic that provides rich opportunities for important mathematical contributions to real-world problems. The purpose of this paper is to show, by means of several examples, where and how mathematical problems of a discrete nature arise in manufacturing and to demonstrate the savings and improvements that can be achieved by employing the techniques of combinatorial optimization. The topics covered range from the design phase of a product (e. g.,routing, placement and via minimization in VLSI design), the control of CNC machines (e. g., drilling and plotting), to the management of assembly lines, storage systems and whole factories. We also point out difficulties in the modelling of complex situations and outline the algorithmic methods that are used for the solution of the mathematical problems arising in manufacturing. {\bf Key words:} discrete mathematics , combinatorial optimization, applications to manufacturing. T3 - ZIB-Report - SC-92-03 KW - discrete mathematics KW - combinatorial optimization KW - applications to manufacturing Y1 - 1992 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-738 ER - TY - GEN A1 - Wakabayashi, Yoshiko T1 - Medians of Binary Relations: Computational Complexity. N2 - Let $\Re$ be the set of all binary relations on a finite set $N$ and $d$ be the symmetric difference distance defined on $\Re$. For a given profile $\Pi = (R_1,...,R_m) \in R^m$, a relation $R* \in \Re $ that minimizes the function $\sum^m_{k=1} d(R_k,R) $ is called a median relation of $\Pi$. A number of problems occuring in the social sciences, in qualitative data analysis and in multicriteria decision making can be modelled as problems of finding medians of a profile of binary relations. In these contexts the profile $\Pi$ represents collected data (preferences, similarities, games) and the objective is that of finding a median relation of $\Pi$ with some special feature (representing e. g., consensus of preferences, clustering of similar objects, ranking of teams, etc.). In this paper we analyse the computational complexity of all such problems in which the median is required to satisfy one or more of the properties: reflexitivity, symmetry, antisymmetry, transitivity and completeness. We prove that whenever transitivity is required (except when symmetry and completeness are also simultaneously required) then the corresponding median problem is $NP$-hard. In some cases we prove that they remain $NP$-hard when the profile $\Pi$ has a fixed number of binary relations. T3 - ZIB-Report - SC-92-04 Y1 - 1992 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-746 ER - TY - GEN A1 - Schöffel, Klaus T1 - Computational Chemistry Software at ZIB. N2 - The following report intends to provide a survey over the computational chemistry molecular structure software installed on the supercomputers CRAY X-MP/216 and CRAY Y-MP2E/164 at ZIB. It shows what kind of problems can be tackled with the existing chemistry software, which covers a wide range of ab initio, semiempirical, molecular mechanics, and dynamics applications. T3 - ZIB-Report - TR-92-02 Y1 - 1992 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-4879 ER - TY - GEN A1 - Ackermann, Jörg A1 - HELFRICH, K. T1 - Radius of Convergence of the 1/Z-Expansion for Diatomic Molecules: The Ground State of the Isoelectronic H2Sequence. N2 - Using the perturbational-variational Rayleigh-Ritz matrix formalism, the 1/Z-expansion for the ground state of the isoelectronic $H_2$ sequence in the range of the internuclear distance $0.2\le R \le 9.0$ is calculated. Also lower bounds of the radius of convergence, based on Kato's theory of linear operators, are given. The numerical results of the 1/Z-expansion can be compared with the exact results and do not converge in the whole R-range. This behavior is in qualitative agreement with the lower bounds for the radius of convergence and enlights some still open properties of 1/Z- expansions for this sequence in the literature. {\bf PACS:} 31.15 + q; 31.20 Di; 31.20 Tz. T3 - ZIB-Report - SC-92-02 Y1 - 1992 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-721 ER - TY - GEN A1 - Bornemann, Folkmar A. A1 - Yserentant, Harry T1 - A Basic Norm Equivalence for the Theory of Multilevel Methods. N2 - Subspace decompositions of finite element spaces based on $L2$-like orthogonal projections play an important role for the construction and analysis of multigrid like iterative methods. Recently several authors proved the equivalence of the associated discrete norms with the $H^1$-norm. The present report gives an elementary, self-contained derivation of this result which is based on the use of $ K$-functionals known from the theory of interpolation spaces. {\bf Keywords:} multilevel methods, nonuniform meshes, optimal convergence rates. {\bf AMS(MOS) Subject classifications:} 65N55, 65N30, 65N50. T3 - ZIB-Report - SC-92-01 KW - multilevel methods KW - nonuniform meshes KW - optimal convergence rates Y1 - 1992 U6 - https://doi.org/10.1007/BF01388699 N1 - No preprint available ER - TY - GEN A1 - Nowak, Ulrich A1 - Weimann, Lutz T1 - A Family of Newton Codes for Systems of Highly Nonlinear Equations. N2 - This report presents new codes for the numerical solution of highly nonlinear systems. They realize the most recent variants of affine invariant Newton Techniques due to Deuflhard. The standard method is implemented in the code NLEQ1, whereas the code NLEQ2 contains a rank reduction device additionally. The code NLEQ1S is the sparse version of NLEQ1, i.e. the arising linear systems are solved with sparse matrix techniques. Within the new implementations a common design of the software in view of user interface and internal modularization is realized. Numerical experiments for some rather challenging examples illustrate robustness and efficiency of algorithm and software. T3 - ZIB-Report - TR-91-10 Y1 - 1992 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-4855 ER - TY - GEN A1 - Schöffel, Klaus T1 - Ab initio Quantum Chemical Calculations with GAMESS-UK and GAUSSIAN90 Program Packeges - A Comparison -. N2 - Two commercially available molecular electronic structure software packages GAUSSIAN90 and GAMESS-UK are compared. Basis for this comparison is a benchmark suite which is designed to highlight the typical range of calculations commonly performed by the ab initio computational chemist. T3 - ZIB-Report - TR-92-01 Y1 - 1992 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-4867 ER - TY - GEN A1 - Hohmann, Andreas T1 - An Adaptive Continuation Method for Implicitly Defined Surfaces. N2 - A new method for the numerical aproximation of an implicitly defined surface is presented. It is a generalization of the Euler- Gauss-Newton method for implicitly defined (one- parameter) curves to the case of (two-parameter) surfaces. The basic task in the more general case is an efficient combination of modern CAGD techniques (such as triangular Bernstein-Bzier patches and the nine parameter Hermite interpolant) and the rank deficient Gauss-Newton method. T3 - ZIB-Report - SC-91-20 Y1 - 1992 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-705 ER - TY - GEN A1 - Godsil, C. D. A1 - Grötschel, Martin A1 - Welsh, D. J. A. T1 - Combinatorics in Statistical Physics T3 - ZIB-Report - SC-91-19 Y1 - 1992 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-694 ER - TY - GEN A1 - Wulkow, Michael T1 - Adaptive Treatment of Polyreactions in Weighted Sequence Spaces. N2 - Countable systems of ordinary differential equations appear frequently in chemistry, physics, biology and statistics. They can be considered as ordinary differential equations in sequence spaces. In this work, a fully adaptive algorithm for the computational treatment of such systems is developed. The method is based on a time discretization of an abstract Cauchy problem in Hilbert space and a discrete Galerkin approach for the discretization of the arising stationary subproblems. The Galerkin method uses orthogonal functions of a discrete variable, which are generated by certain weight functions. A theory of countable systems in the associated weighted sequence spaces is developed as well as a theory of the Galerkin method. The Galerkin equations are solved adaptively either by use of analytical properties of the orthogonal functions or by an appropriate numerical summation. The resulting algorithm CODEX is applied to examples of technological interest, in particular from polymer chemistry. T3 - ZIB-Report - SC-91-17 Y1 - 1991 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-673 ER - TY - GEN A1 - Ackermann, Jörg A1 - Wulkow, Michael T1 - The Treatment of Macromolecular Processes with Chain-Length-Dependent Reaction Coefficients - An Examplefrom Soot Formation. N2 - The description of chain length distributions in macromolecular reaction kinetics leads to so-called countable systems of differential equations. In particular, when the appearing reaction rate coefficients depend on the chain length of the reacting macromolecules itself, an efficient numerical treatment of these systems is very difficult. Then even the evaluation of the right-hand side of the system can become prohibitively expensive with respect to computing time. In this paper we show how the discrete Galerkin method can be applied to such problems. The existing algorithm CODEX is improved by use of a multiplicative error correction scheme for time discretization and a new type of numerical preprocessing by means of a Gauss summation. Both ideas are exemplary for a wide class of approximation types and are described very briefly here. The new numerical techniques are tested on an example from soot formation, where the coagulation of molecules is modeled in terms of reaction coefficients depending on the surface of the particles and their collision frequency. T3 - ZIB-Report - SC-91-18 Y1 - 1991 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-682 ER - TY - GEN A1 - Schöpf, R. A1 - Deuflhard, Peter T1 - OCCAL: A mixed symbolic- numeric Optimal Control CALculator. N2 - The numerical solution of optimal control problems by indirect methods (such as multiple shooting or collocation) requires a considerable amount of analytic calculation to establish a numerically tractable system. These analytic calculations, though being rather tedious in realistic examples, are nowadays mostly still done by hand-and thus prone to calculation errors. The paper aims at automating this analytic processing to a reasonable extent by means of a modern symbolic manipulation language (here: REDUCE). In its present stage of development the package OCCAL (mnemotechnically for \underline{O}ptimal \underline{C}ontrol \underline{CAL}culator) permits an interactive use, covering tasks like automatic determination of control and, in case of a singular control, of its order. In simpler problems, the present version of OCCAL automatically produces the full subroutine input for a MULtiple shooting code (MULCON) with adaptive numerical CONtinuation. In more complicate problems where singular sub-arcs may occur or where the sequence of sub-arcs of the optimal trajectory is unclear OCCAL is a significant help in reducing analytic pre-processing. Numerical examples illustrate the performance of OCCAL/MULCON. T3 - ZIB-Report - SC-91-13 Y1 - 1991 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-638 ER - TY - GEN A1 - Hoppe, Ronald H. W. A1 - Kornhuber, Ralf T1 - Adaptive Multilevel - Methods for Obstacle Problems. N2 - We consider the discretization of obstacle problems for the Laplacian by piecewise linear finite elements. Assuming that the discrete problems are reduced to a sequence of linear problems by suitable active set strategies, the linear problems are solved iteratively by preconditioned c-g iterations. The proposed preconditioners are treated theoretically as abstract additive Schwarz methods and are implemented as truncated hierarchical basis preconditioners. To allow for local mesh refinement we derive semi-local and local a posteriori error estimates, providing lower and upper estimates for the discretization error. The theoretical results are illustrated by numerical computations. T3 - ZIB-Report - SC-91-16 Y1 - 1991 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-667 ER - TY - GEN A1 - Gatermann, Karin A1 - Hohmann, Andreas T1 - Hexagonal Lattice Dome - Illustration of a Nontrivial Bifurcation Problem. N2 - The deformation of a hexagonal lattice dome under an external load is an example of a parameter dependent system which is equivariant under the symmetry group of a regular hexagon. In this paper the mixed symbolic-numerical algorithm SYMCON is applied to analyze its steady state solutions automatically showing their different symmetry and stability properties. T3 - ZIB-Report - SC-91-08 Y1 - 1991 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-587 ER - TY - GEN A1 - Ziegler, Günter M. T1 - On the Difference Between Real and Complex Arrangements. N2 - If $B$ is an arrangement of linear complex Hyperplanes in $C^d$, then the following can be constructed from knowledge of its intersection lattice: (a) the cohomology groups of the complement [Br], (b) the cohomology algebra of the complement [OS], (c) the fundamental group of the complement, if $d\le2$, (d) the singularity link up to homeomorphism, if $d\le3$, (e) the singularity link up to homotopy type [ZZ]. If $B'$ is, more generally, a 2-arrangement in $ R^{2d}$ (an arrangement of real subspaces of codimension 2 with even-dimensional intersections), then the intersection lattice still determines (a) the cohomology groups of the complement [GM] and (e) the homotopy type of the singularity link [ZZ]. We show, however, that for 2-arrangements the data (b), (c) and (d) are not determined by the intersection lattice. They require the knowledge of extra information on sign patterns, which can be computed as determinants of linear relations, or (equivalently) as linking coefficients in the sense of knot theory. T3 - ZIB-Report - SC-91-14 Y1 - 1991 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-648 ER -