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  • 101
    Publication Date: 2020-11-16
    Description: MEXX (short for MEXanical systems eXtrapolation integrator) is a Fortran code for time integration of constrained mechanical systems. MEXX is suited for direct integration of the equations of motion in descriptor form. It is based on extrapolation of a time stepping method that is explicit in the differential equations and linearly implicit in the nonlinear constraints. It only requires the solution of well--structured systems of linear equations which can be solved with a computational work growing linearly with the number of bodies, in the case of multibody systems with few closed kinematic loops. Position and velocity constraints are enforced throughout the integration interval, whereas acceleration constraints need not be formulated. MEXX has options for time--continuous solution representation (useful for graphics) and for the location of events such as impacts. The present article describes MEXX and its underlying concepts.
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  • 102
    Publication Date: 2019-05-10
    Description: We consider the approximate solution of selfadjoint elliptic problems in three space dimensions by piecewise linear finite elements with respect to a highly non-uniform tetrahedral mesh which is generated adaptively. The arising linear systems are solved iteratively by the conjugate gradient method provided with a multilevel preconditioner. Here, the accuracy of the iterative solution is coupled with the discretization error. as the performance of hierarchical bases preconditioners deteriorate in three space dimensions, the BPX preconditioner is used, taking special care of an efficient implementation. Reliable a-posteriori estimates for the discretization error are derived from a local comparison with the approximation resulting from piecewise quadratic elements. To illustrate the theoretical results, we consider a familiar model problem involving reentrant corners and a real-life problem arising from hyperthermia, a recent clinical method for cancer therapy.
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  • 103
    Publication Date: 2021-01-21
    Description: A Hamiltonian system subject to smooth constraints can typically be viewed as a Hamiltonian system on a manifold. Numerical computations, however, must be performed in $ R^n$. In this paper, canonical transformations from ``Hamiltonian differential--algebraic equations'' to ODEs in Euclidean space are considered. In \S2, canonical parameterizations or local charts are developed and it is shown how these can be computed in a practical framework. In \S3 we consider the construction of unconstrained Hamiltonian ODE systems in the space in which the constraint manifold is embedded which preserve the constraint manifold as an integral invariant and whose flow reduces to the flow of the constrained system along the manifold. It is shown that certain of these unconstrained Hamiltonian systems force Lyapunov stability of the constraint--invariants, while others lead to an unstable invariant. In \S4, we compare various projection techniques which might be incorporated to better insure preservation of the constraint--invariants in the context of numerical discretization. Numerical experiments illustrate the degree to which the constraint and symplectic invariants are maintained under discretization of various formulations. {\bf Keywords:} differential--algebraic equations, Hamiltonian systems, canonical discretization schemes. {\bf AMS(MOS):} subject classification 65L05.
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  • 104
    Publication Date: 2014-02-26
    Description: In this paper, two classes of second order accurate high resolution schemes are presented on regular triangular meshes for initial value problem of two dimensional conservation laws. The first class are called Runge-Kutta-FVM MmB (locally Maximum- minimum Bounds preserving) schemes, which are first discretized by (FVM) finite volume method in space direction and modifying numerical fluxes, and then by Runge-Kutta methods in time direction; The second class, constructed by Taylor expansion in time, and then by FVM methods and making modifications to fluxes, are called Taylor- FVM MmB schemes. MmB properties of both schemes are proved for 2-D scalar conservation law. Numerical results are given for Riemann problems of 2-D scalar conservation law and 2-D gas dynamics systems and some comparisons are made between the two classes of the schemes. Key words and phrases: MmB schemes, 2-D, conservation laws, gas dynamics systems, Runge-Kutta-FVM, Taylor-FVM.
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  • 105
    Publication Date: 2014-02-26
    Description: This paper deals with systems of $m$ polynomial equations in $n$ unknown, which have only finitely many solutions. A method is presented which decomposes the solution set into finitely many subsets, each of them given by a system of type \begin{displaymath} f_1(x_1)=0, f_2(x_1,x_2)=0,...,f_n(x_1,...,x_n)=0. \end{displaymath} The main tools for the decomposition are from ideal theory and use symbolical manipulations. For the ideal generated by the polynomials which describe the solution set, a lexicographical Gröbner basis is required. A particular element of this basis allows the decomposition of the solution set. A recursive application of these decomposition techniques gives finally the triangular subsystems. The algorithm gives even for non-finite solution sets often also usable decompositions. {\bf Keywords:} Algebraic variety decomposition, Gröbner bases, systems of nonlinear equations.
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  • 106
    Publication Date: 2014-02-26
    Description: A new adaptive approach for one-dimensional scalar conservation laws with convex flux is proposed. The initial data are approximated on an adaptive grid by a problem dependent, monotone interpolation procedure in such a way, that the multivalued problem of characteristic transport can be easily and explicitly solved. The unique entropy solution is chosen by means of a selection criterion due to LAX. For arbitrary times, the solutions is represented by an adaptive monotone spline interpolation. The spatial approximation is controlled by local $L^1$-error estimated. As a distinctive feature of the approach, there is no discretization in time. The method is monotone on fixed grids. Numerical examples are included, to demonstrate the predicted behavior. {\bf Key words.} method of characteristics, adaptive grids, monotone interpolation, $L^1$-error estimates {\bf AMS(MOS) subject classification.} 65M15, 65M25, 65M50.
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  • 107
    Publication Date: 2014-02-26
    Description: The matchings in a complete bipartite graph form a simplicial complex, which in many cases has strong structural properties. We use an equivalent description as chessboard complexes: the complexes of all non-taking rook positions on chessboards of various shapes. In this paper we construct `certificate $k$-shapes' $\Sigma(m,n,k)$ such that if the shape $A$ contains some $\Sigma(m,n,k)$, then the $(k{-}1)$-skeleton of the chessboard complex $\Delta(A)$ is vertex decomposable in the sense of Provan & Billera. This covers, in particular, the case of rectangular chessboards $A=[m]{\times}[n]$, for which $\Delta(A)$ is vertex decomposable if $n\ge 2m{-}1$, and the $(\lfloor{m+n+1\over3}\rfloor{-}1)$-skeleton is vertex decomposable in general. The notion of vertex decomposability is a very convenient tool to prove shellability of such combinatorially defined simplicial complexes. We establish a relation between vertex decomposability and the CL-shellability technique (for posets) of Björner & Wachs.
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  • 108
    Publication Date: 2014-02-26
    Description: The numerical solutions of Riemann problems in three, four, five and six pieces, which only contain contact discontinuities, are presented by using Taylor FVM MmB schemes on regular triangular meshes for 2-D gas dynamics systems. The 2-D Riemann initial data are as defined in [1], under the assumption that each jump in initial data outside of the origin projects exactly one planar wave of shocks, centered rarefaction waves , or contact discontinuities. The main ends of the paper are that spirals will be shown for some configurations and the relations of the solutions between different distibutions of Riemann initial data are explained by the numerical solutions of modified Riemann problems. Key words and phrases: Riemann problem, gas dynamics systems, spiral, MmB schemes.
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  • 109
    Publication Date: 2014-02-26
    Description: Whereas optimization of a linear function over an efficient set is a favourite topic for theoretical studies, the problem ($P^I$) of finding a maximal value of a linear function $dx$ over an integer efficient set is still open. The problem ($P^I$) is NP-hard and it is very unlikely that the maximal objective value of the integer problem ($P^I$) in many cases is greater than the maximal objective value of it's corresponding continuous problem ($P$). In this paper we pay atention to the study of the problem ($P^I$) and some related properties of the problem ($P$). In particular, we establish conditions determining whether or not an optimal solution to the problem ($P$) is an optimal solution to the it's corresponding linear program. For the problem ($P^I$) we find an upper bound for it's optimal objective value and present an algorithm which gives a global optimal solution after a finite number of steps. We also study two particular classes of problems ($P^I$) : the bicriteria case and the case when $d$ is a nonnegative linear combination of the vectors-criteria defining the efficient set. Key words: Multiple objective linear programming, integer efficient set, efficient cone, cutting plane.
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  • 110
    Publication Date: 2014-02-26
    Description: 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.
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  • 111
    Publication Date: 2014-02-26
    Description: 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.
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  • 112
    Publication Date: 2014-02-26
    Description: 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.
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  • 113
    Publication Date: 2014-02-26
    Description: In this paper we describe a modular implementation of the well-established extrapolation codes EULEX, EULSIM and DIFEX for initial value problems of ordinary differential equations. The basic module embodies an abstract extrapolation method with order and stepsize control. Based on this module the particular integration codes only have to provide the underlying discretization schemes.
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  • 114
    Publication Date: 2020-12-15
    Description: The present paper contains a generalization of a refinement of the Newton- Mysovskii theorem, recently obtained by the authors, to the case of Gauss-Newton procedures for solving nonlinear least-squares problems with full Jacobians. Invariant sufficient conditions are given that ensure the convergence of the Gauss-Newton iterates towards a solution of the problem, as well as the uniqueness of that solution in an explicitely defined neighborhood. It is shown by a counter- example that the results do not carry over to the rank deficient case.
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  • 115
    Publication Date: 2014-02-26
    Description: The breakdown voltage highly depends on the electric field in the depletion area whose computation is the most time consuming part of the simulation. We present a self adaptive Finite Element Method which reduces dramatically the required computation time compared to usual Finite Difference Methods. A numerical example illustrates the efficiency and reliability of the algorithm.
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  • 116
    Publication Date: 2014-02-26
    Description: Part III of the paper is devoted to the construction of an adaptive FEM solver in two spatial dimensions, which is able to handle the singularly perturbed elliptic problems arising from discretization in time. The problems of error estimation and multilevel iterative solution of the linear systems - both uniformly well behaved with respect to the time step - can be solved simultaneously within the framework of preconditioning. A multilevel nodal basis preconditioner able to handle highly nonuniform meshes is derived. As a numerical example an application of the method to the bioheat-transfer equation is included. {\bf AMS CLASSIFICATION:} 65F10, 65F35, 65M50, 65M60, 65N30.
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  • 117
    Publication Date: 2020-09-24
    Description: Most nonlinear computations require the evaluation of first and higher derivatives of vector functions defined by computer programs. It is shown here how vectors of such partial derivatives can be obtained automatically and efficiently if the computer language allows overloading (as is or will be the case for C++, PASCAL-XSC, FORTRAN90, and other modern languages). Here, overloading facilitates the extension of arithmetic operations and univariate functions from real or complex arguments to truncated Taylor-series (or other user- defined types), and it generates instructions for the subsequent evaluation of adjoints. Similar effects can be achieved by precompilation of FORTRAN77 programs. The proposed differentiation algorithm yields gradients and higher derivatives at a small multiple of the run-time and RAM requirement of the original function evaluation program. {\bf Keywords:} Automatic Differentiation, Chain Rule, Overloading, Taylor Coefficients, Gradients, Hessians, Reverse Accumulation, Adjoint Equations. {\bf Abbreviated title:} Automatic Differentiation by Overloading.
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  • 118
    Publication Date: 2014-02-26
    Description: 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.
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  • 119
    Publication Date: 2014-02-26
    Description: 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.
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  • 120
    Publication Date: 2014-02-26
    Description: 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.
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  • 121
    Publication Date: 2014-02-26
    Description: We prove combinatorial formulas for the homotopy type of the union of the subspaces in an (affine, compactified affine, spherical or projective) subspace arrangement. From these formulas we derive results of Goresky & MacPherson on the homology of the arrangement and the cohomology of its complement. The union of an arrangement can be interpreted as the direct limit of a diagram of spaces over the intersection poset. A closely related space is obtained by taking the homotopy direct limit of this diagram. Our method consists in constructing a combinatorial model diagram over the same poset, whose homotopy limit can be compared to the original one by usual homotopy comparison results for diagrams of spaces.
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  • 122
    Publication Date: 2014-02-26
    Description: A new adaptive multilevel approach for linear partial differential equations is presented, which is able to handle complicated space geometries, discontinuous coefficients, inconsistent initial data. Discretization in time first (Rothe's method) with order and stepsize control is perturbed by an adaptive finite element discretization of the elliptic subproblems, whose errors are controlled independently. Thus the high standards of solving adaptively ordinary differential equations and elliptic boundary value problems are combined. A theory of time discretization in Hilbert space is developed which yields to an optimal variable order method based on a multiplicative error correction. The problem of an efficient solution of the singularly perturbed elliptic subproblems and the problem of error estimation for them can be uniquely solved within the framework of preconditioning. A Multilevel nodal basis preconditioner is derived, which allows the use of highly nonuniform triangulations. Implementation issues are discussed in detail. Numerous numerical examples in one and two space dimensions clearly show the significant perspectives opened by the new algorithmic approach. Finally an application of the method is given in the area of hyperthermia, a recent clinical method for cancer therapy.
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  • 123
    Publication Date: 2020-03-06
    Description: NUMSIM 91 fand vom 6.-08. Mai 1991 im Wissenschaftlichen Kommunikations- & Konferenz- Zentrum der Humboldt-Universität in Gosen bei Berlin statt. Im Mittelpunkt dieses Seminars standen Probleme der numerischen Simulation von Ladungstransport- und Technologieprozessen der Mikro- und Optoelektronik. Es führte Spezialisten der physikalischen Modellierung, der numerischen Mathematik und mathematischen Analysis sowie Nutzer von Simulationsprogrammen aus dem deutschsprachigen Raum zusammen. Ziel war die Vermittlung und der Austausch von Erfahrungen, die Diskussion gemeinsamer Aufgabenstellungen und Projekte und - in Anbetracht der deutschen Vereinigung nicht zuletzt - das gegenseitige Kennen- und Verstehenlernen.
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  • 124
    Publication Date: 2014-02-26
    Description: In this paper we introduce a discontinuous finite element method. In our approach, it is possible to combine the advantages of finite element and finite difference methods. The main ingredients are numerical flux approximation and local orthogonal basis functions. The scheme is defined on arbitrary triangulations and can be easily extended to nonlinear problems. Two different error indicators are derived. Especially the second one is closely connected to our approach and able to handle arbitrary variing flow directions. Numerical results are given for boundary value problems in two dimensions. They demonstrate the performance of the scheme, combined with the two error indicators. {\bf Key words:} neutron transport equation, discontinuous finite element, adaptive grid refinement. {\bf Subject classifications:} AMS(MOS) 65N30, 65M15.
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  • 125
    Publication Date: 2014-02-26
    Description: In this paper it is shown that for highly nonuniformly refined triangulations the condition number of the BPX preconditioner for elliptic finite element problems grows at most linearly in the depth of refinement. This is achieved by viewing the computational available version of the BPX preconditioner as an abstract additive Schwarz method with exact solvers. {\bf AMS CLASSIFICATION:} 65F10, 65F35, 65N20, 65N30.
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  • 126
    Publication Date: 2014-02-26
    Description: We study the space of all extensions of a real hyperplane arrangement by a new pseudo- hyperplane, and, more generally, of an oriented matroid by a new element. The question whether this space has the homotopy type of a sphere is a special case of the "Generalized Baues Problem" of Billera, Kapranov & Sturmfels, via the Bohne-Dress Theorem on zonotopal tilings. We prove that the extension space is spherical for the class of strongly euclidean oriented matroids. This class includes the alternating matroids and all oriented matroids of rank at most 3 or of corank at most 2. In general it is not even known whether the extension space is connected. We show that the subspace of realizable extensions is always connected but not necessarily spherical.
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  • 127
    Publication Date: 2014-02-26
    Description: We consider such variational inequalities which either describe obstacle problems or result from an implicit time discretization of moving boundary problems of two phase Stefan type. Based on a discretization in space by means of continuous, piecewise linear finite elements with respect to a nested hierarchy of triangulations, in both cases we use iterative processes consisting of inner and outer iterations. The outer iterations are either active set strategies or generalized Newton methods while the inner iterations are preconditioned cg- iterations with multilevel preconditioners.
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  • 128
    Publication Date: 2014-02-26
    Description: One-step discretizations of order $p$ and step size $\varepsilon$ of ordinary differential equations can be viewed as time-$\varepsilon$ maps of \begin{displaymath} \dot{x} (t) = f(\lambda ,x(t)) + \varepsilon^p g(\varepsilon,\lambda,t/\varepsilon,x(t)), x \in R^N,\lambda \in R, \end{displaymath} where $g$ has period $\varepsilon$ in $t$. This is a rapidly forced nonautonomous system. We study the behavior of a homoclinit orbit $\Gamma$ for $\varepsilon = 0, \lambda =0$, under discretization. Under generic assumptions we show that $\Gamma$ becomes transverse for positive $\in$. The transversality effects are estimated from above to be exponentially small in $\in$. For example, the length $l(\varepsilon$) of the parameter interval of $\lambda$ for which $\Gamma$ persists can be estimated by \begin{displaymath} l(\varepsilon)\le Cexp(-2\pi\eta/\varepsilon), \end{displaymath} where $C,\eta$ are positive constants. The coefficient $\eta$ is related to the minimal distance from the real axis of the poles of $\Gamma(t)$ in the complex time domain. Likewise, the region where complicated, "chaotic" dynamics prevail is estimated to be exponentially small, provided $x \in R^2$ and the saddle quantity of the associated equilibrium is nonzero. Our results are visualized by high precision numerical experiments. The experiments show that, due to exponential smallness, homoclinic transversality becomes pratically invisible under normal circumstances, already for only moderately small step size. {\bf Keywords:} Homoclinic orbit, ordinary differential equations, discretization, transversality, averaging, exponential smallness, chaos. {\bf Subject Classifications:} (AMS): 34C15, 34C35, 58F14, 65L60
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  • 129
    Publication Date: 2014-02-26
    Description: 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.
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  • 130
    Publication Date: 2014-02-26
    Description: 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.
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  • 131
    Publication Date: 2014-02-26
    Description: 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.
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  • 132
    Publication Date: 2014-02-26
    Description: We study the higher Bruhat orders $B(n,k)$ of Manin & Schechtman [MaS] and - characterize them in terms of inversion sets, - identify them with the posets $U(C^{n+1,r},n+1)$ of uniform extensions of the alternating oriented matroids $C^{n,r}$ for $r:=n-k$ (that is, with the extensions of a cyclic hyperplane arrangement by a new oriented pseudoplane), - show that $B(n,k)$ is a lattice for $k =1$ and for $r\le 3$, but not in general, - show that $B(n,k)$ is ordered by inclusion of inversion sets for $k=1$ and for $r\le 4$. However, $B(8,3)$ is not ordered by inclusion. This implies that the partial order $B_\subseteq (n,k)$ defined by inclusion of inversion sets differs from $B(n,k)$ in general. We show that the proper part of $B_\subseteq (n,k)$ is homotopy equivalent to $S^{r-2}$. Consequently, - $B(n,k)\simeq S^{r-2}$ for $k=1$ and for $r\le 4$. In contrast to this, we find that the uniform extension poset of an affine hyperplane arrangement is in general not graded and not a lattice even for $r=3$, and that the proper part is not always homotopy equivalent to $S^{r(M)-2}$.
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  • 133
    Publication Date: 2019-05-10
    Description: The C-implementation of KASKADE, an adaptive solver for linear elliptic differential equations in 2D, is object of a set of numerical experiments to analyze the use of resources (time and memory) with respect to numerical accuracy. We study the dependency of the reliability, robustness, and efficiency of the program from the parameters controlling the algorithm.
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  • 134
    Publication Date: 2014-02-26
    Description: A high resolution Godunov-type method is developed and applied to a two-dimensional version of the Burgers equation. On one-dimensional testproblems the scheme is second order accurate for smooth flow and resolves discontinuities sharply. On two-dimensional problems, however, large numerical oscillations are introduced when discontinuities traveling obliquely to the grid directions are present. These oscillations are caused by a Strang- type operator splitting, and cannot be eliminated using flux limiters or small timesteps. {\bf Keywords:} High resolution methods, Godunovs method, operator splitting, complex Burgers equation. {\bf AMS:} 35: A40, L45, L60, L65, L, 67. 65: M05, M10.
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  • 135
    Publication Date: 2014-02-26
    Description: For adaptive solution of convection- difussion problems with the streamline-diffusion finite element method, an error estimator based on interpolation techniques is developed. It can be shown that for correctness of this error estimator a restriction of the maximum angle is to be sufficient. Compared to usual methods, the adaptive process leads to more accurate solutions at much less computational cost. Numerical tests are enclosed. {\bf Keywords: } Adaptive finite elements, convection- diffusion equation, internal and boundary layers, streamline-diffusion. {\bf Subject Classifications:} AMS(MOS): 65N15, 65N30
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  • 136
    Publication Date: 2014-02-26
    Description: The success of the German Reunification requires a unique migration from the traditional Eastern Block system to a modern free society. The successful migration must include a shift from a low state of the art in technology to the high level of science and technology present in the Western Community. The role of supercomputing in this transition will include leading the process of organizational change in research and development. The paper contains a short overview on the current state of this evolution, on the currently used political and administrative tools to keep this evolution on track, and on the influence on the Konrad-Zuse-Zentrum, which is, as a Berlin institution, in the geographical and cultural center of this transformation.
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  • 137
    Publication Date: 2014-02-26
    Description: The following report intends to provide a survey over the computational chemistry molecular structure software installed on CRAY X-MP/24 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.
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  • 138
    Publication Date: 2022-07-07
    Description: An adaptive approach to the numerical solution of the wave propagation in integrated optics devices with 1D cross sections is described. First, Fresnel's approximation of the exact wave equation resulting from Maxwell's equations is considered. A criterion to estimate the validity of this approximation is derived. Fresnel's wave equation being formally equivalent to Schroedinger's equation uniquely defines an initial-boundary-value problem, which is solved numerically by a stepwise calculation of the propagating field. Discretization in longitudinal direction first with stepsize control leads to a stationary subproblem for the transversal field distribution, which is then handled by an adaptive finite element method. Thus full adaptivity of the algorithm is realized. The numerical examples are concentrated on taper structures playing an essential role in integrated optics devices for telecommunication systems.
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  • 139
    Publication Date: 2014-02-26
    Description: A family of secant methods based on general rank-1 updates has been revisited in view of the construction of iterative solvers for large non- Hermitian linear systems. As it turns out, both Broydens "good" and "bad" update techniques play a special role - but should be associated with two different line search principles. For Broydens "bad" update technique, a minimum residual principle is natural - thus making it theorectically comparable with a series of well-known algorithms like GMRES. Broydens "good" update technique, however, is shown to be naturally linked with a minimum "next correction" principle - which asymptotically mimics a minimum error principle. The two minimization principles differ significantly for sufficiently large system dimension. Numerical experiments on discretized PDE's of convection diffusion type in 2-D with internal layers give a first impression of the possible power of the derived "good" Broyden variant. {\bf Key Words:} nonsymmetric linear system, secant method, rank-1 update, Broydens method, line search, GMRES. AMS(MOS) {\bf Subject Classifications:} 65F10, 65N20.
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  • 140
    Publication Date: 2014-02-26
    Description: A new adaptive multilevel approach for parabolic PDE's is presented. Full adaptivity of the algorithm is realized by combining multilevel time discretization, better known as extrapolation methods, and multilevel finite element space discretization. In the theoretical part of the paper the existence of asymptotic expansions in terms of time-steps for single-step methods in Hilbert space is established. Finite element approximation then leads to perturbed expansions, whose perturbations, however, can be pushed below a necessary level by means of an adaptive grid control. The theoretical presentation is independent of space dimension. In this part I of the paper details of the algorithm and numerical examples are given for the 1D case only. The numerical results clearly show the significant perspectives opened by the new algorithmic approach.
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  • 141
    Publication Date: 2014-02-26
    Description: In this paper we consider symplectic difference schemes for perturbed Hamiltonian systems of integrable ones, which can cover many important problems. Symplectic difference schemes for general Hamiltonian systems can also be used to these problems. But the perturbation property has not been paid proper attention to, which is important in the method proposed here. Numerical simulation shows that, for this method the time step size can be taken quite large and the qualitative property , such as preserving invariant tori, is also better than usual symplectic difference schemes.
    Keywords: ddc:000
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  • 142
    Publication Date: 2014-02-26
    Description: Countable systems of ordinary differential equations appear frequently in chemistry, physics, biology and medicine. They can be considered as ordinary differential equations in sequence spaces. In this work, a full adaptive algorithm for the computational treatment of such systems is developed. The method combines time discretization with extrapolation in Hilbert spaces with a discrete Galerkin approach as discretization of the stationary subproblems. The Galerkin method is based on 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 can be assembled either by use of analytical properties of the orthogonal functions or numerically by a multilevel summation algorithm. The resulting algorithm CODEX is applied to many examples of technological interest, in particular from polymer chemistry.
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  • 143
    Publication Date: 2014-02-26
    Description: Parameter-dependent systems of nonlinear equations with symmetry are treated by a combination of symbolic and numerical computations. In the symbolic part of the algorithm the complete analysis of the symmetry occurs, and it is here where symmetrical normal forms, symmetry reduced systems, and block diagonal Jacobians are computed. Given a particular problem, the symbolic algorithm can create and compute through the list of possible bifurcations thereby forming a so-called tree of decisions correlated to the different types of symmetry breaking bifurcation points. The remaining part of the algorithm deals with the numerical pathfollowing based on the implicit reparametrisation as suggested and worked out by Deuflhard/Fiedler/Kunkel. The symmetry preserving bifurcation points are computed using recently developed augmented systems incorporating the use of symmetry. {\bf Keywords:} pathfollowing, mixed symbolic-numeric algorithm, parameter-dependent, nonlinear systems, linear representations.
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  • 144
    Publication Date: 2014-02-26
    Description: Systems of polynomial equations often have symmetry. The Buchberger algorithm which may be used for the solution ignores this symmetry. It is restricted to moderate problems unless factorizing polynomials are found leading to several smaller systems. Therefore two methods are presented which use the symmetry to find factorizing polynomials, decompose the ideal and thus decrease the complexitiy of the system a lot. In a first approach projections determine factorizing polynomials as input for the solution process, if the group contains reflections with respect to a hyperplane. Two different ways are described for the symmetric group Sm and the dihedral group Dm. While for Sm subsystems are ignored if they have the same zeros modulo G as another subsystem, for the dihedral group Dm polynomials with more than two factors are generated with the help of the theory of linear representations and restrictions are used as well. These decomposition algorithms are independent of the finally used solution technique. We used the REDUCE package Groebner to solve examples from CAPRASSE, DEMARET and NOONBURG which illustrate the efficiency of our REDUCE program. A short introduction to the theory of linear representations is given. In a second approach problems of another class are transformed such that more factors are found during the computation; these transformations are based on the theory of linear representations. Examples illustrate these approaches. The range of solvable problems is enlarged significantly.
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  • 145
    Publication Date: 2014-02-26
    Description: Symplectic difference schemes have been shown to be a right formalism for numerical computation of Hamiltonian systems. They are suitable to long time computation and of good qualitative properties. These properties are ensured by the fact that a symplectic difference scheme approximating to a time-independent Hamiltonian system can be regarded as a perturbed time-dependent Hamiltonian system of the original one. That is, a solution of a symplectic difference scheme is a solution of a certain perturbed time dependent Hamiltonian system evaluated at discrete (time) points. This is the main result of the paper. Moreover, linear symplectic difference schemes approximating to a linear time-independent Hamiltonian system can be regarded as a perturbed time-independent Hamiltonian system. So it has all properties that a linear Hamiltonian system has. Based on these results, stochastic webs and chaos in symplectic difference schemes are also discussed. They will appear in numerical simulation for Hamiltonian systems, even with one degree of freedom.
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  • 146
    Publication Date: 2014-02-26
    Description: The potential distribution of reverse biased pn-junctions can be described by a double obstacle problem for the Laplacian. This problem is solved by a self adaptive Finite Element Method involving automatic termination criteria for the iterative solver, local error estimation and local mesh refinement. Special attention is paid to the efficient resolution of the geometries typically arising in semiconductor device simulation. The algorithm is applied to a reverse biased pn- junction with multi-step field plate and stop- electrode to illustrate its efficiency and reliability.
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  • 147
    Publication Date: 2020-12-15
    Description: The paper presents a theoretical characterization of the often observed asymptotic mesh independence of Newton's method, which means that Newton's method applied to discretized operator equations behaves essentially the same for all sufficiently fine discretizations. The theory does not need any uniform Lipschitz assumptions that were necessary in comparable earlier treatments. The refined Newton-Mysovskii theorem, which will be of interest in a wider context, gives both existence and uniqueness of the solution and quadratic convergence for sufficiently good starting points. Attention is restricted to Galerkin approximations even though similar results should hold for finite difference methods - but corresponding proofs would certainly be more technical. As an illustrative example, adaptive 1-D collocation methods are discussed.
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  • 148
    Publication Date: 2014-02-26
    Description: Oxidation mechanisms even for rather simple hydrocarbons like heptane consist due to the occurrence of many isomeric structures of thousands of reactions of hundreds of species. The automatic generation of these reaction mechanisms using artificial intelligence means is described. Results are presented for n-heptane-air mixtures, where a hand-written reaction mechanism tested against experimental data is available.
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  • 149
    Publication Date: 2014-02-26
    Description: The paper surveys three aspects of chemical computing, which seem to play a role in recent developments. First, extrapolation methods for the numerical treatment of differential- algebraic equations are introduced. The associated extrapolation code LIMEX has reached a certain level of sophistication, which makes it a real competitor to the elsewhere widely used multi-step code DASSL of Petzold. Second, adaptive methods of lines for partial differential equations such as those arising in combustion problems are treated. Both static and dynamic regridding techniques are discussed in some detail. Finally, some new ideas about the treatment of the kinetic equations arising from polymer reactions are presented. The new feature of the suggested approach is the application of a Galerkin procedure using sets of orthogonal polynomials over a discrete variable (which, of course, in the case of polymer reactions is the polymer degree). The new approach may open the door to a new reliable low dimensional treatment of complex polymer reactions.
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  • 150
    Publication Date: 2014-02-26
    Description: The discrete Galerkin method developed by the authors has turned out to be an efficient tool for the computational treatment of very large scale ODE systems arising in polyreaction kinetics. Up to now, this approach has been worked out in detail for homogeneous polymer reactions. The present paper deals with one line of possible extensions of the method to the case of so-called heterogeneous processes, which may appear e. g. in smog reactions. The associated mathematical models involve reaction coefficients depending on the chain length of the reacting polymer. The herein suggested extension is worked out in some detail on the basis of the earlier paper. In addition, a numerical example describing polymer degradation is included.
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  • 151
    Publication Date: 2014-02-26
    Description: Newton methods for nonlinear problems are known to require the solution of a sequence of linear problems of the same type. For very large scale problems, as understood herein, the arising linear systems can only be solved by iterative methods. Then Newtons iteration appears as outer iteration. The question of interest will be to control the accuracy of the inner iteration such that the convergence speed of Newtons method is preserved. The purpose of the paper is to combine the concept of inexact Newton methods with the concept of the affine invariant exact Newton methods - which is important for problems with ill- conditioned Jacobian matrices (such as typical 2-D or 3-D discretized partial differential equations).
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  • 152
    Publication Date: 2014-02-26
    Description: A variety of secant methods has been revisited in view of the construction of iterative solvers for large nonsymmetric linear systems $ Ax = b $ stemming from the discretization of convection diffusion equations. In the first section, we tried to approximate $ A ^{-1} $ directly. Since the sparsity structure of A- is not known, additional storage vectors are needed during the iteration. In the next section, an incomplete factorization $ LU $ of $ A $ is the starting point and we tried to improve this easy invertible approximation of $ A $. The update is constructed in such a way that the sparsity structure of $ L $ and $ U $ is maintained. Two different sparsity preserving updates are investigated from theoretical and practical point of view. Numerical experiments on discretized PDEs of convection diffusion type in 2- D with internal layers and on "arbitrary" matrices with symmetric sparsity structure are given. {\bf Key words:} nonsymmetric linear system, sparse secant method, Broyden's method, incomplete factorization.
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  • 153
    Publication Date: 2014-02-26
    Description: The mathematical modeling of macromolecular reactions leads to countable (possibly infinite) systems of ordinary differential equations (CODE's). This paper reviews two recent developments of the so-called discrete Galerkin method, which has been developed for the numerical treatment of countable systems, which arise e.g. in polymer chemistry. The first approach can be considered as a method of lines with moving basis functions and has been implemented recently in the program package MACRON. The second type of the Galerkin method is characterized by a so-called outer time discretization of the complete problem and an appropriate and efficient solution of the arising subproblems. This method is realized in the research code CODEX.
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  • 154
    Publication Date: 2014-02-26
    Description: In continuation of part I this paper develops a variable-order time discretization in Hilbert space based on a multiplicative error correction. Matching of time and space errors as explained in part I allows to construct an adaptive multilevel discretization of the parabolic problem. In contrast to the extrapolation method in time, which has been used in part I, the new time discretization allows to separate space and time errors and further to solve fewer elliptic subproblems with less effort, which is essential in view of the application to space dimension greater than one. Numerical examples for space dimension one are included which clearly indicate the improvement.
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  • 155
    Publication Date: 2014-02-26
    Description: In the present paper, the improvement of an incomplete factorization of a non-symmetric matrix A is discussed. Starting from the ideas of sparsity preserving quasi-Newton methods, an algorithm is developed which improves the approximation of A by the incomplete factorization maintaining the sparsity structure of the matrices. No renumbering of the unknowns or the admittance of additional fill-in is necessary. The linear convergence of the algorithm is proved under the assumption, that $ L $ and $ U $* have the same sparsity structure and an incomplete factorization with some reasonable approximation property exits. In combination with this algorithm, the method of incomplete factorization and its several modifications are applicable to a wider class of problems with improved convergence qualities. This is shown by a numerical example. {\bf Key Words:} non-symmetric linear system, sparse secant method, incomplete factorization. AMS(MOS) {\bf Subject Classifications:} 65F10, 65N20, 65N30.
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  • 156
    Publication Date: 2014-02-26
    Description: This paper presents the new program package MACRON for the simulation of macromolecular kinetics including standard chemical reactions. Such problems lead to countable (possibly) infinite systems of ordinary differential equations (CODE's), which are numerically treated by the so-called discrete Galerkin method here. By a chemical compiler the required analytical preprocessing is performed, such that the complete reaction system, standard kinetics as well as macromolecular reactions, can be entered in the chemical formalism. Typical macromolecular reaction steps are chain addition, termination, chain transfer and degradation (cracking). In order to ensure efficiency and reliability, high sophisticated numerical routines are built within the package. MACRON can be used without a detailed knowledge of the used numerical methods. As an illustration the application of MACRON to some realistic problems is presented.
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  • 157
    Publication Date: 2014-02-26
    Description: We study the power-law type solutions of the fourth order field equations derived from a generic quadratic Lagrangian density in the case of multidimensional Bianchi I cosmological models. All the solutions of the system of algebraic equations have been found, using computer algebra, from a search of the Groebner bases associated to it. While, in space dimension $ d = 3 $ , the Einsteinian Kasner metric is still the most general power-law type solution, for $ d 〉 3 $ , no solution, other than the Minkowski space-time, is common to the three systems of equations associated with the three contributions to the Lagrangian density. In the case of a pure Riemann-squared contribution (suggested by a recent calculation of the effective action for the heterotic string), the possibility exists to realize a splitting of the $ d $-dimensional space into a ( $ d - 3 $)-dimensional internal space and a physical 3- dimensional space, the latter expanding in time as a power bigger than 2 (about 4.5 when $ d = 9 $).
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  • 158
    Publication Date: 2014-02-26
    Description: BOXES computes a triangulation from a 2D domain description which consists of an arbitrary set of rectangles. Each rectangle may have attributes to control the triangulating process, define subdomain classes, or specify boundary conditions. The output of the program can be used as a coarse grid for KASKADE or one of its variants. Additional features are extensive checking of the user input, graphical display, and simple editing.
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  • 159
    Publication Date: 2014-02-26
    Description: This report presents the final realization and implementation of a global inexact Newton method proposed by Deuflhard. In order to create a complete piece of software, a recently developed iterative solver (program GBIT) due to Deuflhard, Freund, Walter is adapted and serves as the standard iterative linear solver. Alternative linear iterative solvers may be adapted as well, e.g. the widely distributed code GMRES. The new software package GIANT (Global Inexact Affine Invariant Newton Techniques) allows an efficient and robust numerical solution of very large scale highly nonlinear systems. Due to the user friendly interface and its modular design, the software package is open for an easy adaptation to specific problems. Numerical experiments for some selected problems illustrate performance and usage of the package.
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  • 160
    Publication Date: 2022-07-19
    Description: Efficient implementations of irregular problems on vector and parallel architectures are generally hard to realize. An important class of problems are Gauß-Seidel iteration schemes applied to irregular data sets. The unstructured data dependences arising there prevent restructuring compilers from generating efficient code for vector or parallel machines. It is shown, how to structure the data dependences by decomposing the underlying data set using graph coloring techniques and by specifying a particular execution order already on the algorithm level. Methods to master the irregularities originating from different types of tasks are proposed. An application is given and some open issues and future developments are discussed.
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  • 161
    Publication Date: 2014-02-26
    Description: This paper presents a numerical algorithm for computing the restricted singular value decomposition of matrix triplets (RSVD). It is shown that one can use unitary transformations to separate the regular part from a general matrix triplet. After preprocessing on the regular part, one obtains a matrix triplet consisting of three upper triangular matrices of the same dimensions. The RSVD of this special matrix triplet is computed using the implicit Kogbetliantz technique. The algorithm is well suited for parallel computation. {\bf Keywords:} Restricted singular values, matrix triplets, unitary transformations, implicit Kogbetliantz technique.
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  • 162
    Publication Date: 2014-02-26
    Description: The paper presents a detailed analysis of the possible accuracy available for TVD schemes in one dimension with emphasis to the semi-discrete 1-D TVD schemes. The analysis shows that the widely accepted statement [1] of degeneration of accuracy at critical points for TVD schemes should be corrected. We have theorem: TVD schemes using flux limiters $ \varphi $ of the form [1], [2] may be second-order accurate at critical points if $ \varphi $ (3) + $ \varphi $(-1) = 2, but cannot be uniformly second-order accurate in the whole neighborhood of critical point. If $ \varphi $(1) = 1, then the TVD schemes are second-order accurate in the region of smooth solutions sufficiently far from the critical points. Two ways are suggested to improve the accuracy. Numerical example is given. {\bf Keywords:} Semi-discrete schemes, TVD, flux limiter, degeneration of accuracy.
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  • 163
    Publication Date: 2014-02-26
    Description: The solidification of an $ N $-component alloy is described by an initial boundary value problem for a system of degenerate parabolic equations modelling heat conduction and mass diffusion. Discretizing implicitly in time and by piecewise linear finite elements in the space variables, at each time step the solution of a system of quasivariational inequalities is required. For the numerical solution of that system, a multi-grid algorithm is developed by making use of game theoretic concepts and duality arguments from convex analysis. Finally, the efficiency of the algorithm is demonstrated by displaying numerical results for a ternary alloy.
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  • 164
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    Publication Date: 2014-02-26
    Description: The Programmers Manual contains the documentation of the C-KASKADE implementation. KASKADE is an adaptive finite element code (see SC ). The interfaces of all modules are described.
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  • 165
    Publication Date: 2018-12-06
    Description: The SPARC processor is a RISC (Reduced Instruction Set Computer) microcomputer, built into the SUN4 workstations. Since RISC processors are very well-suited for LISP processing, the implementation of a dialect of LISP (Portable Standard LISP, PSL) boded well for a great speed-up in comparison with other types of microcomputers. A first approach was done at The RAND Corporation in Santa Monica, which was derived from classical processor types like MC68000 or VAX. At the Konrad- Zuse-Zentrum für Informationstechnik Berlin (ZIB) that initial implementation was redesigned in order to adapt PSL to the specific features of the SPARC processor. The present implementation, in some parts, is very close to Cray PSL version also done in ZIB. Some timing informations are given in the appendix.
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  • 166
    Publication Date: 2014-02-26
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  • 167
    Publication Date: 2014-02-26
    Description: The hierarchical basis preconditioner and the recent preconditioner of BRAMBLE, PASCIAK and XU are derived and analyzed within a joint framework. This discussion elucidates the close relationship between both methods. Special care is devoted to highly nonuniform meshes; our theory is based exclusively on local properties like the shape regularity of the finite elements.
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  • 168
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    Publication Date: 2014-02-26
    Description: The Users Manual contains an introduction to the usage of the C-KASKADE implementation. KASKADE is an adaptive finite element code (see SC ). The manual includes a description of all commands, a simple recipe to define a new problem by changing the KASKADE source and a complete example.
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  • 169
    Publication Date: 2014-02-26
    Description: In this paper we consider the problem of reconstructing a multivariate rational function, when only its values at sufficiently many points are known. We use for the reconstruction of bivariate rational functions a bivariate rational interpolation operator investigated by Siemaszko [7] and a new one, compare both by examples in a Computer Algebra system, and present their multivariate generalizations. {\bf Keywords:} Multivariate rational interpolation, reconstruction, symbolic computation.
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  • 170
    Publication Date: 2014-02-26
    Description: In this paper we introduce the concept of restricted singular values (RSV's) of matrix triplets. A theorem concerning the RSV's of a general matrix triplet $ (A,B,C) $, where $ A \in C^{m\times n} $, $B\in C^{m\times p} $ and $ C\in C^{q\times n} $, which is called restricted singular value decomposition (RSVD) of matrix triplets, is derived. This result generalizes the wellknown SVD, GSVD and the recently proposed product induced SVD (PSVD). Connection of RSV's with the problem of determination of matrix rank under restricted perturbation is also discussed. {\bf Keywords:} Matrix rank, singular values, generalized singular values, product induced singular values, restricted singular values, matrix decompositions.
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  • 171
    Publication Date: 2014-02-26
    Description: We propose an anisotropic refinement strategy which is specially designed for the efficient numerical resolution of internal and boundary layers. This strategy is based on the directed refinement of single triangles together with adaptive multilevel grid orientation. It is demonstrated by several numerical examples that compared to usual methods, the new anisotropic refinement ends up in more stable and more accurate solutions at much less computational cost. {\bf Keywords:} Adaptive finite elements, directed refinement, adaptive grid orientation, convection diffusion equation, internal and boundary layers.
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  • 172
    Publication Date: 2014-02-26
    Description: Modeling of free radical polymerization leads to very large and usually stiff systems of ordinary differential equations which cannot be solved directly in an efficient way. This paper presents the application of a new approach called discrete Galerkin method to a realistic example - the polymerization of methyl methacrylate(MMA). The method is characterized by a Galerkin approximation on the basis of orthogonal polynomials of a discrete variable which represents the polymer degree. It allows the efficient computation of solutions of complete kinetic schemes with time- or moment-dependent reaction coefficients by reducing the complexity to a few differential equations. The approximation error can be controlled by an error estimation. In the case of MMA polymerization a reduction of computational effort by a factor of about 25 compared to a standard method can be obtained for the quasi-steady-state approximation of the model. In addition solutions of the instationary kinetic scheme can be easily computed.
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  • 173
    Publication Date: 2014-02-26
    Description: In this paper we present the MmB schemes, which preserve the local maximum and minimum bounds of the initial data in the smallest union of mesh elements of previous time step containing the domain of dependence of the solution on the mesh element with center at point $ P $\ under consideration. In 1-D, the MmB schemes are almost identical with TVD schemes. As well-known, there is no second-order TVD scheme in 2-D, nevertheless, we present here two classes of 2-D second-order accurate MmB-schemes. It is proved that 1-D discrete MmB (or TVD) and 1-D semi-discrete TVD schemes may have second-order accuracy at (nonsonic) critical points, but cannot be of uniformly second-order accurate in the whole neighborhood of the critical points. New accurate high resolution flux limiters are suggested. Numerical results for 1-D and 2-D test problems are given. {\bf Keywords:} Difference scheme, TVD, MmB, flux limiter.
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  • 174
    Publication Date: 2014-02-26
    Description: The present paper developes an adaptive multilevel approach for parabolic PDE's - as a first step, for one linear scalar equation. Full adaptivity of the algorithm is conceptually realized by simultaneous multilevel discretization in both time and space. Thus the approach combines multilevel time discretization, better known as extrapolation methods, and multilevel finite element space discretization such as the hierarchical basis method. The algorithmic approach is theoretically backed by careful application of fundamental results from semigroup theory. These results help to establish the existence of asymptotic expansions (in terms of time-steps) in Hilbert space. Finite element approximation then leads to perturbed expansions, whose perturbations, however, can be pushed below a necessary level by means of an adaptive grid control. The arising space grids are not required to satisfy any quasi- uniformity assumption. Even though the theoretical presentation is independent of space dimension details of the algorithm and numerical examples are given for the 1-D case only. For the 1-D elliptic solver, which is used, an error estimator is established, which works uniformly well for a family of elliptic problems. The numerical results clearly show the significant perspectives opened by the new algorithmic approach.
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  • 175
    Publication Date: 2018-12-06
    Description: Portable Standard LISP (PSL, Version 3.4) and REDUCE 3 were implemented for CRAY1 and Cray X- MP computers at the Konrad-Zuse-Zentrum Berlin in 1986. As an special aspect of the implementation of PSL, an interface to the vector hardware of CRAY processors was defined. With that interface and mostly driven by the needs of REDUCE applications (e.g. extensive calculations of Gröbner bases), the arbitrary precision integer arithmetic of PSL was rebuild using full power of the vector hardware. A modular arithmetic using vector hardware was also constructed.
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  • 176
    Publication Date: 2014-02-26
    Description: Induction heating of large steel slabs can be described by a coupled system of nonlinear evolution equations of Stefan type representing the temporal and spatial distribution of the induced magnetic field and the generated temperature within the slab. Discretizing these equations implicitly in time and by finite differences in space, at each time step the solution of a system of difference inclusions is required. For the solution of that system two multi-grid algorithms are given which combined with a nested iteration type continuation strategy to proceed in time result in computationally highly efficient schemes for the numerical simulation of the induction heating process. {\bf Keywords:} induction heating, system of two coupled Stefan equations, multi-grid algorithms. {\bf Subject Classification:} AMS(MOS): 35K60, 35R35, 65H10, 65N05, 65N20, 78A25, 78A55.
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  • 177
    Publication Date: 2018-12-06
    Description: Gröbner bases are the main tool for solving systems of algebraic equations and some other problems in connection with polynomial ideals using Computer Algebra Systems. The procedure for the computation of Gröbner bases in REDUCE 3.3 has been modified in order to solve more complicated algebraic systems of equations by some general improvements and by some tools based on the specific resources of the CRAY X-MP. We present this modification and illustrate it by examples.
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  • 178
    Publication Date: 2014-02-26
    Description: The paper presents the mathematical concepts underlying the new adaptive finite element code KASKADE, which, in its present form, applies to linear scalar second-order 2-D elliptic problems on general domains. Starting point for the new development is the recent work on hierarchical finite element bases due to Yserentant (1986). It is shown that this approach permits a flexible balance between iterative solver, local error estimator, and local mesh refinement device - which are the main components of an adaptive PDE code. Without use of standard multigrid techniques, the same kind of computational complexity is achieved - independent of any uniformity restrictions on the applied meshes. In addition, the method is extremely simple and all computations are purely local - making the method particularly attractive in view of parallel computing. The algorithmic approach is illustrated by a well-known critical test problem. {\bf Keywords:} finite elements, hierarchical basis, adaptive mesh refinement, preconditioned conjugate gradient methods.
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  • 179
    Publication Date: 2018-12-06
    Description: This document describes operating procedures for running REDUCE specific to the CRAY 1 and CRAY X-MP computers running the Operating System UNICOS. The document was derived from the corresponding document for Vax/UNIX prepared by A. C. Hearn and L. R. Seward, The Rand Corporation, Santa Monica, (CP85).
    Keywords: ddc:000
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  • 180
    Publication Date: 2014-02-26
    Description: The paper presents a new approach to the computational treatment of polyreaction kinetics. This approach is characterized by a Galerkin method based on orthogonal polynomials of a discrete variable, the polymer degree (or chain length). In comparison with the known competing approaches (statistical moment treatment, Galerkin methods for continuous polymer models), the suggested method is shown to avoid the disadvantages and preserve the adventages of either of them. The basic idea of the method is the construction of a discrete inner product associated with a reasonably chosen probability density function. For the so-called Schulz-Flory distribution one thus obtains the discrete Laguerre polynomials, whereas the Poisson distribution leads to the Charlier polynomials. Numerical experiments for selected polyreaction mechanisms illustrate the efficiency of the proposed method.
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  • 181
    Publication Date: 2018-12-06
    Description: The paper presents a new application of computer algebra to the treatment of steady states of reaction systems. The method is based on the Buchberger algorithm. This algorithm was modified such that it can exploit the special structure of the equations derived from reaction systems, so even large systems can be handled. In contrast to numerical approximation techniques, the algebraic solution gives a complete and definite overview of the solution space and it is even applicable when parameter values are unknown or undetermined. The algorithm, its adaptation to the problem class and its application to selected examples are presented.
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  • 182
    Publication Date: 2018-12-06
    Description: This guide describes the CRAY/UNICOS REDUCE distribution tape and the procedures for installing, testing and maintaining REDUCE on a CRAY 1 or CRAY X-MP running UNICOS. This document was derived from the corresponding document for Vax/UNIX prepared by A. C. Hearn and L.R. Seward, The Rand Corporation, Santa Monica, publication CP84.
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  • 183
    Publication Date: 2014-02-26
    Description: We model a symmetric system of coupled oscillators as a graph with symmetry group $\gamma$. Each vertex of the graph represents an "oscillator" or a "cell" of reactants. The magnitude (concentration) of the reactants in the $ i $ th cell is represented by a vector $ x^i $. The edges represent the coupling of the cells. The cells are assumed to evolve by identical reaction-diffusion equation which depends on the sum of the reactants in the nearest neighbors. Thus the dynamics of the system is described by a nonlinear differential system \begin{flushleft} \[ \mbox {(*) \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ } \dot{x}^i = f (x^i,\sum_{j \in N_i} x^j), \mbox { \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ } \] \end{flushleft} where the sum ranges over the set $ N_i $ of neighbors of cell $ i $ . If $ f $ also has a symmetry (e.g., oddness), there are geometric conditions on the graph such that the nonlinear system $ (*) $ decouples globally into a product flow on certain sums of isotropy subspaces. Thus we may detect higher-dimensional tori of solutions of $ (*) $ which are not amenable to other types of analysis. We present a number of examples, such as bipartite graphs, complete graphs, the square, the octahedron, and a 6-dimensional cube.
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  • 184
    Publication Date: 2018-12-06
    Description: The Buchberger algorithm is a basic tool for the solution of systems of polynomial equations in an environment of computer algebra applications. A model for overlapped processing of different steps of the algorithm is presented, which uses the data structure of the polynomials (distributive representation) for synchronization. The model can be applied for multi processors with fast access to shared data. It is tested with Cray X-MP multi processors based on a parallel version of Portable Standard Lisp (PSL 3.4).
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  • 185
    Publication Date: 2014-02-26
    Description: A slight modification of the extended Stoermer discretization for non self-adjoint second order ODE systems is derived on the basis of a simple stability analysis. This discretization easily extends to implicit ODE systems, which are known to arise e.g. in mechanical engineering. In addition, a special variant of semi-implicit Euler discretization is proposed, which essentially treats the state variables explicitly, but their derivatives implicitly. Numerical tests over critical parameter values of the van der Pol oscillator illustrate the domain of efficiency of the suggested discretizations.
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  • 186
    Publication Date: 2014-02-26
    Description: The paper presents a new uniqueness theory for ODE initial value problems, derived in view of numerical stiff integration. The theory supplies stepsize bounds for stiff integrators that can easily be estimated in extrapolation methods. The additional devices lead to a significant speed-up of computations - in particular in combustion PDE problems.
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  • 187
    Publication Date: 2014-02-26
    Description: We derive and analyze the hierarchical basis-multigrid method for solving discretizations of self-adjoint, elliptic boundary value problems using piecewise linear triangular finite elements. The method is analyzed as a block symmetric Gauß- Seidel iteration with inner iterations, but it is strongly related to 2-level methods, to the standard multigrid V-cycle, and to earlier Jacobi-like hierarchical basis methods. The method is very robust, and has a nearly optimal convergence rate and work estimate. It is especially well suited to difficult problems with rough solutions, discretized using highly nonuniform, adaptively refined meshes.
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  • 188
    Publication Date: 2014-02-26
    Description: Requirements and Design Concepts. Common Graphics Manager (CGM) is the name given to the implementation of GKS, Level 2b, developed at the Free University of Berlin (1,6). This paper is a survey over the "early GKS implementation phase" 1982. Work commenced in February 1980. At the outset some basic design decisions were necessary on account of the special scientific computer environment in Berlin, because the "Berlin GKS" was intended to be a common graphical software package for all the machines.
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  • 189
    Publication Date: 2014-02-26
    Description: The finite element discretization of many elliptic boundary value problems leads to linear systems with positive definite and symmetric coefficient matrices. Many efficient preconditioners are known for these systems. We show that these preconditioning matrices can be used also for the linear systems arising from boundary value problems which are potentially indefinite due to lower order terms in the partial differential equation. Our main tool is a careful algebraic analysis of the condition numbers and the spectra of perturbed matrices which are preconditioned by the same matrices as in the unperturbed case. {\bf Keywords: }Preconditioned conjugate gradient methods, finite elements. {\bf Subject Classification: } AMS(MOS):65F10, 65N20, 65N30.
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  • 190
    Publication Date: 2018-12-06
    Description: This document describes the installation procedure and maintenance for the Portable Common LISP Subset (PCLS) developed at the University of Utah.
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  • 191
    Publication Date: 2018-12-06
    Description: Portable Standard LISP (PSL), a dialect of LISP developed at the University of Utah, has been implemented and optimized for the CRAY 1 and CRAY X-MP supercomputers. This version uses a new implementation technique that permits a step-by-step development of the PSL kernel. The initial CRAY version was acceptable, although the execution speed of the PSL was not as fast as had been anticipated. CRAY-specific optimizations were undertaken that in some cases provided a ten-fold speed improvement, resulting in a fast LISP implementation.
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  • 192
    Publication Date: 2018-12-06
    Description: Portable Standard LISP (PSL) is a portable implementation of the programming language LISP constructed at the University of Utah. The version 3.4 of PSL was implemented for CRAY X-MP computers by Konrad Zuse-Zentrum Berlin; this implementation is based to an important part on the earlier implementation of PSL 3.2 at Salt Lake City, Los Alamos and Mendota Heights.
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  • 193
    Publication Date: 2018-12-06
    Description: This document describes operating procedures for running REDUCE specific to the CRAY 1 and CRAY X-MP computers running the CRAY Operating System (COS). The document was derived from the corresponding document for Vax/UNIX prepared by A.C. Hearn and L.R. Seward, The Rand Corporation, Santa Monica, (CP85).
    Keywords: ddc:000
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  • 194
    Publication Date: 2018-12-06
    Description: This guide describes the CRAY/COS REDUCE distribution tape and the procedures for installing, testing and maintaining REDUCE on a CRAY 1 or CRAY X-MP running COS. This document was derived from the corresponding document for Vax/Unix prepared by A. C. Hearn and L. R. Seward, The Rand Corporation, Santa Monica, publication CP84.
    Keywords: ddc:000
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  • 195
    Publication Date: 2019-01-02
    Description: New, highly efficient techniques for the numerical simulation and parameter identification of large chemical reaction systems are surveyed. The survey particularly addresses to chemists, which are understood to be potential users of the distributed software packages. These packages are written in the form of interactive dialogue systems - thus enabling chemists to concentrate on the chemistry of their problem. Large scale examples from chemical research environments are included.
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  • 196
    Publication Date: 2018-12-06
    Description: Portable Standard LISP (PSL) is a portable implementation of the programming language LISP constructed at the University of Utah. The version 3.4 of PSL was implemented for CRAY X-MP computers by Konrad-Zuse-Zentrum Berlin; this implementation is based to an important part on the earlier implementation of PSL 3.2 at the University of Utah, Los Alamos National Laboratories and CRAY Research Inc. at Mendota Heights. During the work on implementing PSL the language LISP was investigated for areas which can be supported by vector hardware. One area was found in the COMMON LISP sequence functions and some typical application areas of LISP programming can be improved by vector processing too. A model for the implementation of vector instructions in LISP was developed. For arithmetic an experimental vectorizing extent of the PSL compiler was constructed. With this means full vector hardware capacity can become available for LISP applications.
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