TY - GEN A1 - Kornhuber, Ralf A1 - Roitzsch, Rainer T1 - Self Adaptive FEM Simulation of Reverse Biased pn-Junctions. N2 - 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. T3 - ZIB-Report - SC-90-10 Y1 - 1990 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-389 ER - TY - GEN A1 - Deuflhard, Peter A1 - Potra, Florian T1 - Asymptotic Mesh Independence of Newton-Galerkin Methods via a Refined Mysovskii Theorem. N2 - 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. T3 - ZIB-Report - SC-90-09 Y1 - 1990 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-379 ER - TY - GEN A1 - Chevalier, C. A1 - Melenk, Herbert A1 - Warnatz, J. T1 - Automatic Generation of Reaction Mechanisms for Description of Oxidation of Higher Hydrocarbons. N2 - 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. T3 - ZIB-Report - SC-90-08 Y1 - 1990 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-361 ER - TY - GEN A1 - Deuflhard, Peter A1 - Nowak, Ulrich A1 - Wulkow, Michael T1 - Recent Developments in Chemical Computing. N2 - 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. T3 - ZIB-Report - SC-90-07 Y1 - 1990 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-359 ER - TY - GEN A1 - Wang, Daoliu T1 - On Symplectic Difference Schemes for Hamiltonian Systems. N2 - 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. T3 - ZIB-Report - SC-90-06 Y1 - 1990 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-345 ER - TY - GEN A1 - Deuflhard, Peter A1 - Freund, R. A1 - Walter, Artur T1 - Fast Secant Methods for the Iterative Solution of Large Nonsymmetric Linear Systems. N2 - 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. T3 - ZIB-Report - SC-90-05 KW - nonsymmetric linear systems KW - secant method KW - rank-1 update KW - Broyden's method KW - line search KW - GMRES Y1 - 1990 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-330 ER - TY - GEN A1 - Bornemann, Folkmar A. T1 - An Adaptive Multilevel Approach to Parabolic Equations I. General Theory & 1D-Implementation. N2 - 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. T3 - ZIB-Report - SC-90-04 Y1 - 1990 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-320 ER - TY - GEN A1 - Gatermann, Karin T1 - Symbolic solution of polynomial equation systems with symmetry. N2 - 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. T3 - ZIB-Report - SC-90-03 Y1 - 1990 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-311 ER - TY - GEN A1 - Deuflhard, Peter T1 - Global Inexact Newton Methods for Very Large Scale Nonlinear Problems. N2 - 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). T3 - ZIB-Report - SC-90-02 Y1 - 1990 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-303 ER - TY - GEN A1 - Wulkow, Michael A1 - Deuflhard, Peter T1 - Towards an Efficient Computational Treatment of Heterogeneous Polymer Reactions. N2 - 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. T3 - ZIB-Report - SC-90-01 Y1 - 1990 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-292 ER - TY - GEN A1 - Hoppe, Ronald H. W. T1 - Numerical Solution of Multicomponent Alloy Solidification by Multi-Grid Techniques. N2 - 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. T3 - ZIB-Report - SC-89-10 Y1 - 1989 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-285 ER - TY - GEN A1 - Yserentant, Harry T1 - Two Preconditioners Based on the Multi-Level Splitting of Finite Element Spaces. N2 - 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. T3 - ZIB-Report - SC-89-09 Y1 - 1989 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-274 ER -