TY - JOUR A1 - Deuflhard, Peter A1 - Huisinga, Wilhelm A1 - Fischer, Alexander A1 - Schütte, Christof T1 - Identification of Almost Invariant Aggregates in Reversible Nearly Uncoupled Markov Chains JF - Lin. Alg. Appl. Y1 - 2000 VL - 315 SP - 39 EP - 59 ER - TY - CHAP A1 - Deuflhard, Peter A1 - Weber, Marcus T1 - Robust Perron Cluster Analysis in Conformation Dynamics T2 - Lin. Alg. Appl. – Special Issue on Matrices and Mathematical Biology Y1 - 2005 VL - 398 SP - 161 EP - 184 PB - Elsevier Journals CY - Germany ER - TY - THES A1 - Deuflhard, Peter T1 - Stimulierte Brillouinstreuung in Germanium bei 10.6 μ Y1 - 1968 CY - Physics Dept. ER - TY - THES A1 - Deuflhard, Peter T1 - Ein Newton-Verfahren bei fastsingulärer Funktionalmatrix zur Lösung von nichtlinearen Randwertaufgaben mit der Mehrzielmethode Y1 - 1972 CY - Math. Institute University of Cologne ER - TY - THES A1 - Deuflhard, Peter T1 - A Stepsize Control for Continuation Methods with Special Application to Multiple Shooting Techniques Y1 - 1976 CY - Math. Institute, Munich University of Technology ER - TY - GEN A1 - Deuflhard, Peter T1 - Therapieplanung an virtuellen Krebspatienten Y1 - 2000 PB - M. Aigner, E. Behrends (eds.): Alles Mathematik. Von Pythagoras zum CD-Player. Vieweg Verlag, pp. 22-30 ER - TY - GEN A1 - Deuflhard, Peter T1 - Maler, Mörder, Mathematiker Y1 - 2003 PB - Gegenworte: Der Mythos und die Wissenschaft. Berlin-Brandenburgische Akademie der Wissenschaften (BBAW), 12. Heft, pp. 25-30 ER - TY - GEN A1 - Deuflhard, Peter T1 - Maler, Mörder, Mathematiker Y1 - 2003 PB - Mitteilungen der Deutschen MathematikerVereinigung (DMV), pp. 16-21, Heft 4 ER - TY - GEN A1 - Deuflhard, Peter T1 - Pittori, assassini, matematici Y1 - 2005 UR - http://www.zib.de/deuflhard/pub/mmm-english.pdf PB - M. Manaresi (ed.), Matematica e Cultura in Europa. Springer-Verlag Italia, pp. 145-155 ER - TY - GEN A1 - Deuflhard, Peter T1 - Linear and nonlinear least squares computing in view of control applications Y1 - 1980 SP - 85 EP - 92 PB - Sonderforschungsbereich 123, Stochastische Mathematische Modelle. Universität Heidelberg ER - TY - GEN A1 - Deuflhard, Peter ED - et al. Begehr, H. T1 - Mathematics in Berlin Y1 - 1998 SP - 183 EP - 184 PB - Basel: Birkhäuser ER - TY - GEN A1 - Deuflhard, Peter A1 - Felix, Roland A1 - Wust, Peter T1 - Wärme für das Leben. Mathematische Hyperthermieplanung am virtuellen Krebspatienten Y1 - 1999 PB - In: D. Hömberg (ed.), 8. Veranstaltungsreihe Forschungspolitische Dialoge in Berlin: Angewandte Mathematik - die verborgene Schlüsseltechnologie, 30. April 1999, Konrad-Zuse-Zentrum Berlin, pp. 23-29 ER - TY - CHAP A1 - Deuflhard, Peter T1 - Differential Equations in Technology and Medicine. Computational Concepts, Adaptive Algorithms, and Virtual Labs T2 - Computational Mathematics Driven by Industrial Applications Y1 - 2000 VL - 1739 SP - 69 EP - 125 PB - Springer-Verlag ER - TY - CHAP A1 - Deuflhard, Peter T1 - A Comparison of Related Concepts in Computational Chemistry and Mathematics T2 - Chemisty and Mathematics Y1 - 2003 VL - 88 IS - 330 SP - 51 EP - 66 ER - TY - CHAP A1 - Deuflhard, Peter ED - et al. Kirkilionis, Markus T1 - From Molecular Dynamics to Conformational Dynamics in Drug Design T2 - Trends in Nonlinear Analysis Y1 - 2003 SP - 269 EP - 288 PB - Springer Verlag Berlin ER - TY - JOUR A1 - Deuflhard, Peter T1 - bookreview JF - Annual Report DMV Y1 - 2004 VL - 106 SP - 43 ER - TY - BOOK A1 - Deuflhard, Peter T1 - Newton Methods for Nonlinear Problems. Affine Invariance and Adaptive Algorithms T3 - Springer Series in Computational Mathematics Y1 - 2004 PB - Springer ER - TY - BOOK A1 - Deuflhard, Peter T1 - Newton Methods for Nonlinear Problems. Affine Invariance and Adaptive Algorithms T3 - Springer Series in Computational Mathematics Y1 - 2006 PB - Springer ER - TY - JOUR A1 - Deuflhard, Peter T1 - A Modified Newton Method for the Solution of Ill-Conditioned Systems of Nonlinear Equations with Application to Multiple Shooting JF - Numer. Math. Y1 - 1974 VL - 22 SP - 289 EP - 315 ER - TY - CHAP A1 - Deuflhard, Peter T1 - A Relaxation Strategy for the Modified Newton Method T2 - Optimization and Optimal Control Y1 - 1975 VL - 477 SP - 59 EP - 73 PB - Springer ER - TY - JOUR A1 - Deuflhard, Peter T1 - On Algorithms for the Summation of Certain Special Functions JF - Computing Y1 - 1976 VL - 17 SP - 37 EP - 48 ER - TY - JOUR A1 - Deuflhard, Peter T1 - A Summation Technique for Minimal Solutions of Linear Homogeneous Difference Equations JF - Computing Y1 - 1977 VL - 18 SP - 1 EP - 13 ER - TY - CHAP A1 - Deuflhard, Peter A1 - Apostolescu, Victor ED - Stoer, J. T1 - An Underrelaxed Gauss-Newton Method for Equality Constrained Nonlinear Least Squares Problems T2 - Optimization Techniques, Proc. 8th IFIP Conf., Würzburg 1977, part 2 Y1 - 1978 VL - 7 SP - 22 EP - 32 PB - Springer ER - TY - CHAP A1 - Deuflhard, Peter ED - Childs, B. T1 - Nonlinear Equation Solvers in Boundary Value Problem Codes T2 - Proc. Working Conf. on Codes for BVPs in ODEs, Houston/Texas 1978 Y1 - 1979 VL - 74 SP - 40 EP - 66 PB - Springer ER - TY - JOUR A1 - Deuflhard, Peter T1 - A study of extrapolation methods based on multistep schemes without parasitic solutions JF - J.App.Math.Phys.(ZAMP) Y1 - 1979 VL - 30 SP - 177 EP - 189 ER - TY - JOUR A1 - Deuflhard, Peter T1 - A Stepsize Control for Continuation Methods and its Special Application to Multiple Shooting Techniques JF - Numer. Math. Y1 - 1979 VL - 33 SP - 115 EP - 146 ER - TY - CHAP A1 - Deuflhard, Peter T1 - Recent Advances in Multiple Shooting Techniques T2 - Computational Techniques for Ordinary Differential Equations Y1 - 1980 SP - 217 EP - 272 PB - London: Academic Press ER - TY - GEN A1 - Deuflhard, Peter A1 - Zachow, Stefan T1 - Mathematische Therapie- und Operationsplanung Y1 - 2012 SP - 89 EP - 90 PB - Berliner Wirtschaftsgespräche e.V. CY - Berlin ER - TY - CHAP A1 - Deuflhard, Peter A1 - Dössel, Olaf A1 - Louis, Alfred A1 - Zachow, Stefan T1 - More Mathematics into Medicine! T2 - Production Factor Mathematics Y1 - 2010 UR - http://www.springer.com/mathematics/book/978-3-642-11247-8 SP - 357 EP - 378 PB - Springer ER - TY - JOUR A1 - Weiser, Martin A1 - Zachow, Stefan A1 - Deuflhard, Peter T1 - Craniofacial Surgery Planning Based on Virtual Patient Models JF - it - Information Technology Y1 - 2010 U6 - https://doi.org/10.1524/itit.2010.0600 VL - 52 IS - 5 SP - 258 EP - 263 PB - Oldenbourg Verlagsgruppe ER - TY - CHAP A1 - Deuflhard, Peter A1 - Dössel, Olaf A1 - Louis, Alfred A1 - Zachow, Stefan T1 - Mehr Mathematik wagen in der Medizin T2 - acatech diskutiert, Produktionsfaktor Mathematik - Wie Mathematik Technik und Wirtschaft bewegt Y1 - 2008 U6 - https://doi.org/10.1007/978-3-540-89435-3 SP - 435 EP - 459 PB - Springer ER - TY - JOUR A1 - Zachow, Stefan A1 - Deuflhard, Peter T1 - Computergestützte Planung in der kraniofazialen Chirurgie JF - Face 01/08, Int. Mag. of Orofacial Esthetics Y1 - 2008 SP - 43 EP - 49 PB - Oemus Journale Leipzig ER - TY - CHAP A1 - Zachow, Stefan A1 - Hege, Hans-Christian A1 - Deuflhard, Peter T1 - Computergestützte Operationsplanung in der Gesichtschirurgie T2 - Proc. VDE Kongress 2004 - Innovationen für Menschen, Band 2, Fachtagungsberichte DGBMT - GMM - GMA Y1 - 2004 SP - 53 EP - 58 ER - TY - JOUR A1 - Haberl, Hannes A1 - Hell, Bertold A1 - Zöckler, Maja A1 - Zachow, Stefan A1 - Lamecker, Hans A1 - Sarrafzadeh, Asita A1 - Riecke, B. A1 - Langsch, Wolfgang A1 - Deuflhard, Peter A1 - Bier, Jürgen A1 - Brock, Mario T1 - Technical aspects and results of surgery for craniosynostosis JF - Zentralblatt für Neurochirurgie Y1 - 2004 VL - 65 IS - 2 SP - 65 EP - 74 ER - TY - JOUR A1 - Zachow, Stefan A1 - Hege, Hans-Christian A1 - Deuflhard, Peter T1 - Maxillofacial surgery planning with 3D soft tissue prediction - modeling, planning, simulation JF - 2. Int. Conf. on Advanced Digital Technology in Head and Neck Reconstruction, Abstract 33 Y1 - 2005 SP - 64 CY - Banff, Alberta, CA ER - TY - BOOK A1 - Deuflhard, Peter A1 - Röblitz, Susanna T1 - A guide to numerical modelling in systems biology Y1 - 2015 SN - 978-3-319-20058-3 U6 - https://doi.org/10.1007/978-3-319-20059-0 VL - 12 PB - Springer ER - TY - JOUR A1 - Moualeu-Ngangue, Dany Pascal A1 - Röblitz, Susanna A1 - Ehrig, Rainald A1 - Deuflhard, Peter T1 - Parameter Identification in a Tuberculosis Model for Cameroon JF - PLOS ONE N2 - A deterministic model of tuberculosis in Cameroon is designed and analyzed with respect to its transmission dynamics. The model includes lack of access to treatment and weak diagnosis capacity as well as both frequency- and density-dependent transmissions. It is shown that the model is mathematically well-posed and epidemiologically reasonable. Solutions are non-negative and bounded whenever the initial values are non-negative. A sensitivity analysis of model parameters is performed and the most sensitive ones are identified by means of a state-of-the-art Gauss-Newton method. In particular, parameters representing the proportion of individuals having access to medical facilities are seen to have a large impact on the dynamics of the disease. The model predicts that a gradual increase of these parameters could significantly reduce the disease burden on the population within the next 15 years. Y1 - 2015 U6 - https://doi.org/10.1371/journal.pone.0120607 ER - TY - GEN A1 - Stein, Christoph A1 - Weber, Marcus A1 - Scharkoi, Olga A1 - Deuflhard, Peter T1 - Method and system for identifying compounds that bind and preferably activate a target opioid receptor in a pH-dependent manner T2 - European Patent Application, Bulletin 2013/28 Y1 - 2013 ER - TY - GEN A1 - Deuflhard, Peter A1 - Weber, Marcus ED - Deuflhard, Peter ED - Grötschel, Martin ED - Hömberg, Dietmar ED - Horst, Ulrich ED - Kramer, Jürg ED - Mehrmann, Volker ED - Polthier, Konrad ED - Schmidt, Frank ED - Skutella, Martin ED - Sprekels, Jürgen T1 - Mathematics without pain T2 - MATHEON-Mathematics for Key Technologies Y1 - 2014 U6 - https://doi.org/10.4171/137 VL - 1 SP - 26 EP - 28 PB - European Mathematical Society ER - TY - GEN A1 - Deuflhard, Peter A1 - Kornhuber, Ralf A1 - Sander, Oliver A1 - Schiela, Anton A1 - Weiser, Martin ED - Deuflhard, Peter ED - Grötschel, Martin ED - Hömberg, Dietmar ED - Horst, Ulrich ED - Kramer, Jürg ED - Mehrmann, Volker ED - Polthier, Konrad ED - Schmidt, Frank ED - Schütte, Christof ED - Skutella, Martin ED - Sprekels, Jürgen T1 - Mathematics cures virtual patients T2 - MATHEON-Mathematics for Key Technologies Y1 - 2014 VL - 1 SP - 7 EP - 25 PB - European Mathematical Society ER - TY - JOUR A1 - Moualeu-Ngangue, Dany Pascal A1 - Weiser, Martin A1 - Ehrig, Rainald A1 - Deuflhard, Peter T1 - Optimal control for a tuberculosis model with undetected cases in Cameroon JF - Communications in Nonlinear Science and Numerical Simulation N2 - This paper considers the optimal control of tuberculosis through education, diagnosis campaign and chemoprophylaxis of latently infected. A mathematical model which includes important components such as undiagnosed infectious, diagnosed infectious, latently infected and lost-sight infectious is formulated. The model combines a frequency dependent and a density dependent force of infection for TB transmission. Through optimal control theory and numerical simulations, a cost-effective balance of two different intervention methods is obtained. Seeking to minimize the amount of money the government spends when tuberculosis remain endemic in the Cameroonian population, Pontryagin's maximum principle is used to characterize the optimal control. The optimality system is derived and solved numerically using the forward-backward sweep method (FBSM). Results provide a framework for designing cost-effective strategies for diseases with multiple intervention methods. It comes out that combining chemoprophylaxis and education, the burden of TB can be reduced by 80 % in 10 years. Y1 - 2015 U6 - https://doi.org/10.1016/j.cnsns.2014.06.037 VL - 20 IS - 3 SP - 986 EP - 1003 ER - TY - GEN A1 - Deuflhard, Peter A1 - Hege, Hans-Christian ED - Lepper, Verena ED - Deuflhard, Peter ED - Markschies, Christoph T1 - Raumtiefe in Malerei und Computergrafik T2 - Räume - Bilder - Kulturen N2 - Einführung: Die Tiefenwirkung dreidimensionaler Räume in einem zweidimensionalen Bild einzufangen, ist ein Faszinosum nahezu aller Kulturen der Menschheitsgeschichte. Der vorliegende Aufsatz folgt den Spuren dieses Faszinosums, vergleichend in der Malerei und der mathematisierten Computergrafik. Die Entdeckung der Zentralperspektive in der italienischen Renaissance zeigt bereits den engen Zusammenhang von Malerei und Mathematik. Auf der Suche nach Maltechniken, mit denen Raumtiefe bildnerisch dargestellt werden kann, beginnen wir in Kap. 2 mit einem chronologischen Gang durch verschiedene Epochen der europäischen Malerei. Hieraus abgeleitete Prinzipien, soweit sie im Rechner realisierbar scheinen, stellen wir in Kap. 3 am Beispiel moderner Methoden der mathematischen Visualisierung vor. Y1 - 2015 SN - 978-3-11-035993-0 SP - 33 EP - 46 PB - Walter De Gruyter ER - TY - BOOK ED - Lepper, Verena ED - Deuflhard, Peter ED - Markschies, Christoph T1 - Räume - Bilder - Kulturen Y1 - 2015 SN - 978-3-11-035993-0 PB - De Gruyter ER - TY - JOUR A1 - Deuflhard, Peter A1 - Schiela, Anton A1 - Weiser, Martin T1 - Mathematical Cancer Therapy Planning in Deep Regional Hyperthermia JF - Acta Numerica N2 - This paper surveys the required mathematics for a typical challenging problem from computational medicine, the cancer therapy planning in deep regional hyperthermia. In the course of many years of close cooperation with clinics, the medical problem gave rise to quite a number of subtle mathematical problems, part of which had been unsolved when the common project started. Efficiency of numerical algorithms, i.e. computational speed and monitored reliability, play a decisive role for the medical treatment. Off-the-shelf software had turned out to be not sufficient to meet the requirements of medicine. Rather, new mathematical theory as well as new numerical algorithms had to be developed. In order to make our algorithms useful in the clinical environment, new visualization software, a virtual lab, including 3D geometry processing of individual virtual patients had to be designed and implemented. Moreover, before the problems could be attacked by numerical algorithms, careful mathematical modelling had to be done. Finally, parameter identification and constrained optimization for the PDEs had to be newly analyzed and realized over the individual patient's geometry. Our new techniques had an impact on the specificity of the individual patients' treatment and on the construction of an improved hyperthermia applicator. Y1 - 2012 VL - 21 SP - 307 EP - 378 ER - TY - GEN A1 - Weiser, Martin A1 - Erdmann, Bodo A1 - Deuflhard, Peter ED - Wilson, E. ED - Fitt, A. ED - Ockendon, H. ED - Norbury, J. T1 - On Efficiency and Accuracy in Cardioelectric Simulation T2 - Progress in Industrial Mathematics at ECMI 2008 N2 - Reasons for the failure of adaptive methods to deliver improved efficiency when integrating monodomain models for myocardiac excitation are discussed. Two closely related techniques for reducing the computational complexity of linearly implicit integrators, deliberate sparsing and splitting, are investigated with respect to their impact on computing time and accuracy. Y1 - 2010 SP - 371 EP - 376 PB - Springer ER - TY - GEN A1 - Deuflhard, Peter A1 - Klein, Rupert A1 - Reinefeld, Alexander A1 - Stüben, Hinnerk T1 - Power-User und Supercomputer N2 - Abstract-Sammlung zum gleichnamigen Workshop am ZIB vom 19.--20. Mai 1999 T3 - ZIB-Report - SC-99-19 KW - Benutzertreffen KW - Höchstleistungsrechner Nord KW - HLRN Y1 - 1999 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-4070 ER - TY - GEN A1 - Galliat, Tobias A1 - Deuflhard, Peter T1 - Adaptive hierarchical cluster analysis by Self-Organizing Box Maps N2 - The present paper aims at an extension of {\sc Kohonen's} Self-Organizing Map (SOM) algorithm to be called Self-Organizing Box Map (SOBM) algorithm; it generates box codebooks in lieu of point codebooks. Box codebooks just like point codebooks indirectly define a Voronoi tessellation of the input space, so that each codebook vector represents a unique set of points. Each box codebook vector comprises a multi-dimensional interval that approximates the related partition of the Voronoi tessellation. Upon using the automated cluster identification method that has recently been developed by the authors, the codebook vectors can be grouped in such a way that each group represents a point cluster in the input space. Since the clustering usually depends on the size of the SOM, one cannot be sure, whether the clustering comes out to be optimal. Refinement of part of the identified clusters would often improve the results. This paper presents the concept of an adaptive multilevel cluster algorithm that performs such refinements automatically. Moreover the paper introduces a concept of essential dimensions and suggests a method for their identification based on our herein suggested box codebooks. Applications of the algorithm to molecular dynamics will be described in a forthcoming paper. T3 - ZIB-Report - 00-13 KW - Self-Organizing Maps KW - cluster analysis KW - Voronoi tessellation KW - feature extraction KW - essential dimensions KW - multilevel methods Y1 - 2000 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-5815 ER - TY - GEN A1 - Schmidt, Frank A1 - Friese, Tilmann A1 - Zschiedrich, Lin A1 - Deuflhard, Peter T1 - Adaptive Multigrid Methods for the Vectorial Maxwell Eigenvalue Problem for Optical Waveguide Design N2 - This paper has been motivated by the need for a fast robust adaptive multigrid method to solve the vectorial Maxwell eigenvalue problem arising from the design of optical chips. Our nonlinear multigrid methods are based on a previous method for the scalar Helmholtz equation, which must be modified to cope with the null space of the Maxwell operator due to the divergence condition. We present two different approaches. First, we present a multigrid algorithm based on an edge element discretization of time-harmonic Maxwell's equations, including the divergence condition. Second, an explicit elimination of longitudinal magnetic components leads to a nodal discretization known to avoid discrete \emph{spurious modes} also and a vectorial eigenvalue problem, for which we present a multigrid solver. Numerical examples show that the edge element discretization clearly outperforms the nodal element approach. T3 - ZIB-Report - 00-54 KW - Maxwell's equations KW - eigenvalue problem KW - edge elements KW - multigrid methods KW - waveguide KW - optical chip design Y1 - 2000 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-6228 ER - TY - GEN A1 - Fischer, Alexander A1 - Schütte, Christof A1 - Deuflhard, Peter A1 - Cordes, Frank T1 - Hierarchical Uncoupling-Coupling of Metastable Conformations N2 - Uncoupling-coupling Monte Carlo (UCMC) combines uncoupling techniques for finite Markov chains with Markov chain Monte Carlo methodology. UCMC aims at avoiding the typical metastable or trapping behavior of Monte Carlo techniques. From the viewpoint of Monte Carlo, a slowly converging long-time Markov chain is replaced by a limited number of rapidly mixing short-time ones. Therefore, the state space of the chain has to be hierarchically decomposed into its metastable conformations. This is done by means of combining the technique of conformation analysis as recently introduced by the authors, and appropriate annealing strategies. We present a detailed examination of the uncoupling-coupling procedure which uncovers its theoretical background, and illustrates the hierarchical algorithmic approach. Furthermore, application of the UCMC algorithm to the $n$-pentane molecule allows us to discuss the effect of its crucial steps in a typical molecular scenario. T3 - ZIB-Report - 01-03 KW - almost invariant sets KW - bridge sampling KW - metastability KW - hierarchical annealing KW - hybrid Monte Carlo KW - $n$-pentane molecule KW - ratio of normalizing co Y1 - 2001 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-6296 ER - TY - GEN A1 - Ehrig, Rainald A1 - Ofenloch, Oliver A1 - Schaber, Karlheinz A1 - Deuflhard, Peter T1 - Modelling and Simulation of Aerosol Formation by Heterogeneous Nucleation in Gas-Liquid Contact Devices N2 - This paper describes a new simulation tool for the prediction of aerosol formation and behavior in gas--liquid contact devices such as absorbers, scrubbers, quench coolers, and condensers as well as multistage gas cleaning processes, respectively. Aerosol formation can impact severely the separation efficiency of gas cleaning processes. Aerosol or fog formation can arise by spontaneous condensation or desublimation in supersaturated gas phases. The rigorous description of the mass and energy transfer between the gas phase, the liquid phase, and the growing aerosol droplets leads to a system of partial differential and algebraic equations. For the solution of these systems we have developed the plant simulation tool AerCoDe. This program bases upon the linearly--implicit Euler discretisation, which in combination with extrapolation permits an adaptive step size and order control. Typical simulation results of a multistage industrial flue gas scrubbing process are presented. It is shown, that experimental data can be confirmed if the number concentration of condensation nuclei as an input parameter is roughly known. T3 - ZIB-Report - 01-15 KW - aerosols KW - heterogeneous nucleation KW - two-phase flow KW - balance equations KW - extrapolation methods Y1 - 2001 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-6416 ER - TY - GEN A1 - Weiser, Martin A1 - Deuflhard, Peter T1 - The Central Path towards the Numerical Solution of Optimal Control Problems N2 - A new approach to the numerical solution of optimal control problems including control and state constraints is presented. Like hybrid methods, the approach aims at combining the advantages of direct and indirect methods. Unlike hybrid methods, however, our method is directly based on interior-point concepts in function space --- realized via an adaptive multilevel scheme applied to the complementarity formulation and numerical continuation along the central path. Existence of the central path and its continuation towards the solution point is analyzed in some theoretical detail. An adaptive stepsize control with respect to the duality gap parameter is worked out in the framework of affine invariant inexact Newton methods. Finally, the performance of a first version of our new type of algorithm is documented by the successful treatment of the well-known intricate windshear problem. T3 - ZIB-Report - 01-12 KW - optimal control KW - interior point methods KW - affine invariance Y1 - 2001 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-6380 ER - TY - GEN A1 - Erdmann, Bodo A1 - Kober, Cornelia A1 - Lang, Jens A1 - Sader, Robert A1 - Zeilhofer, Hans-Florian A1 - Deuflhard, Peter T1 - Efficient and Reliable Finite Element Methods for Simulation of the Human Mandible N2 - By computed tomography data (CT), the individual geometry of the mandible is quite well reproduced, also the separation between cortical and trabecular bone. Using anatomical knowledge about the architecture and the functional potential of the masticatory muscles, realistic situations were approximated. The solution of the underlying partial differential equations describing linear elastic material behaviour is provided by an adaptive finite element method. Estimations of the discretization error, local grid refinement, and multilevel techniques guarantee the reliability and efficiency of the method. T3 - ZIB-Report - 01-14 KW - mandible KW - sensitivity analysis KW - finite element method KW - adaptive grid refinement Y1 - 2001 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-6403 ER - TY - GEN A1 - Galliat, Tobias A1 - Deuflhard, Peter A1 - Roitzsch, Rainer A1 - Cordes, Frank T1 - Automatic Identification of Metastable Conformations via Self-Organized Neural Networks N2 - As has been shown recently, the identification of metastable chemical conformations leads to a Perron cluster eigenvalue problem for a reversible Markov operator. Naive discretization of this operator would suffer from combinatorial explosion. As a first remedy, a pre-identification of essential degrees of freedom out of the set of torsion angles had been applied up to now. The present paper suggests a different approach based on neural networks: its idea is to discretize the Markov operator via self-organizing (box) maps. The thus obtained box discretization then serves as a prerequisite for the subsequent Perron cluster analysis. Moreover, this approach also permits exploitation of additional structure within embedded simulations. As it turns out, the new method is fully automatic and efficient also in the treatment of biomolecules. This is exemplified by numerical results. T3 - ZIB-Report - 00-51 KW - biochemical conformations KW - cluster analysis KW - Molecular Dynamics KW - Monte-Carlo methods KW - operator discretization KW - Perron cluster Y1 - 2000 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-6197 ER - TY - GEN A1 - Kober, Cornelia A1 - Sader, Robert A1 - Zeilhofer, Hans-Florian A1 - Prohaska, Steffen A1 - Zachow, Stefan A1 - Deuflhard, Peter T1 - Anisotrope Materialmodellierung für den menschlichen Unterkiefer N2 - Im Rahmen der biomechanischen Simulation knöcherner Organe ist die Frage nach einer befriedigenden Materialbeschreibung nach wie vor ungelöst. Computertomographische Datensätze liefern eine räumliche Verteilung der (Röntgen-)Dichte und ermöglichen damit eine gute Darstellung der individuellen Geometrie. Weiter können die verschiedenen Materialbestandteile des Knochens, Spongiosa und Kortikalis, voneinander getrennt werden. Aber die richtungsabängige Information der Materialanisotropie ist verloren. In dieser Arbeit wird ein Ansatz für eine anisotrope Materialbeschreibung vorgestellt, die es ermöglicht, den Einfluss der individuellen knöchernen Struktur auf das makroskopische Materialverhalten abzuschätzen. T3 - ZIB-Report - 01-31 KW - menschlicher Unterkiefer KW - Simulation mit der Methode der finiten Elemente KW - innerer Aufbau des Knochens KW - anisotrope Elastizität Y1 - 2001 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-6574 ER - TY - GEN A1 - Deuflhard, Peter A1 - Hege, Hans-Christian T1 - Die Vision einer individuellen quantitativen Medizin N2 - Die Autoren schreiben dieses Papier aus der eingeschränkten Sicht der Mathematik und der Informationstechnik. Um den speziellen Beitrag dieser Disziplinen überhaupt diskutieren zu können, sehen wir uns jedoch gezwungen, einen Rahmen abzustecken, den wir für das Jahr 2020 vorhersehen -- nach Wahrscheinlichkeit und aus unserem engeren fachlichen Blickwinkel. Vorab bitten wir schon einmal bei den medizinischen Fachleuten um Nachsicht, wenn wir uns in ihrem Revier allzu dillettantisch bewegen. Vielleicht fördert aber auch unser eingeschränkter Blickwinkel ansonsten unbedachte Aspekte zutage -- das hoffen wir zumindest. T3 - ZIB-Report - 05-47 Y1 - 2005 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-8805 ER - TY - GEN A1 - Deuflhard, Peter A1 - Nowak, Ulrich A1 - Lutz-Westphal, Brigitte T1 - Bessel'scher Irrgarten N2 - Dieser Artikel berichtet über eine erfolgreiche Schüleraktivität, die seit Jahren am Zuse-Institut Berlin (ZIB) bei Besuchen von Schülergruppen erprobt und verfeinert worden ist. Das hier zusammengestellte Material ist gedacht als Basis für eine Unterrichtseinheit in Leistungskursen Mathematik an Gymnasien. Inhaltlich wird von einem zwar für Schüler (wie auch Lehrer) neuen, aber leicht fasslichen Gegenstand ausgegangen: der Drei-Term-Rekursion für Besselfunktionen. Die Struktur wird erklärt und in ein kleines Programm umgesetzt. Dazu teilen sich die Schüler selbstorganisierend in Gruppen ein, die mit unterschiedlichen Taschenrechnern "um die Wette" rechnen. Die Schüler und Schülerinnen erfahren unmittelbar die katastrophale Wirkung von an sich kleinen'' Rundungsfehlern, sie landen -- ebenso wie der Supercomputer des ZIB -- im Bessel'schen Irrgarten''. Die auftretenden Phänomene werden mathematisch elementar erklärt, wobei lediglich auf das Konzept der linearen Unabhängigkeit zurückgegriffen wird. Das dabei gewonnene vertiefte Verständnis fließt ein in die Konstruktion eines klassischen Algorithmus sowie eines wesentlich verbesserten Horner-artigen Algorithmus. T3 - ZIB-Report - 07-09 KW - Rundungsfehler KW - Drei-Term-Rekursionen KW - Bessel-Rekursion Y1 - 2007 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-9525 ER - TY - BOOK A1 - Deuflhard, Peter A1 - Weiser, Martin T1 - Numerische Mathematik 3. Adaptive Lösung partieller Differentialgleichungen Y1 - 2020 SN - 978-3-11-069168-9 U6 - https://doi.org/10.1515/9783110689655 PB - de Gruyter ET - 2 ER - TY - BOOK ED - Deuflhard, Peter ED - Grötschel, Martin ED - Hömberg, Dietmar ED - Horst, Ulrich ED - Kramer, Jürg ED - Mehrmann, Volker ED - Polthier, Konrad ED - Schmidt, Frank ED - Schütte, Christof ED - Skutella, Martin ED - Sprekels, Jürgen T1 - MATHEON - Mathematics for Key Technologies Y1 - 2014 SN - 978-3-03719-137-8 U6 - https://doi.org/10.4171/137 VL - 1 PB - European Mathematical Society ER -