TY - GEN A1 - Reich, Sebastian T1 - Smoothed dynamics of highly oscillatory Hamiltonian systems N2 - We consider the numerical treatment of Hamiltonian systems that contain a potential which grows large when the system deviates from the equilibrium value of the potential. Such systems arise, e.g., in molecular dynamics simulations and the spatial discretization of Hamiltonian partial differential equations. Since the presence of highly oscillatory terms in the solutions forces any explicit integrator to use very small step size, the numerical integration of such systems provides a challenging task. It has been suggested before to replace the strong potential by a holonomic constraint that forces the solutions to stay at the equilibrium value of the potential. This approach has, e.g., been successfully applied to the bond stretching in molecular dynamics simulations. In other cases, such as the bond-angle bending, this methods fails due to the introduced rigidity. Here we give a careful analysis of the analytical problem by means of a smoothing operator. This will lead us to the notion of the smoothed dynamics of a highly oscillatory Hamiltonian system. Based on our analysis, we suggest a new constrained formulation that maintains the flexibility of the system while at the same time suppressing the high-frequency components in the solutions and thus allowing for larger time steps. The new constrained formulation is Hamiltonian and can be discretized by the well-known SHAKE method. T3 - Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe - paper 031 Y1 - 1995 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:517-opus-15639 ER - TY - GEN A1 - Leimkuhler, Benedict A1 - Reich, Sebastian T1 - Symplectic integration of constrained Hamiltonian systems N2 - A Hamiltonian system in potential form (formula in the original abstract) subject to smooth constraints on q can be viewed as a Hamiltonian system on a manifold, but numerical computations must be performed in Rn. In this paper methods which reduce "Hamiltonian differential algebraic equations" to ODEs in Euclidean space are examined. The authors study the construction of canonical parameterizations or local charts as well as methods based on the construction of ODE systems in the space in which the constraint manifold is embedded which preserve the constraint manifold as an invariant manifold. In each case, a Hamiltonian system of ordinary differential equations is produced. The stability of the constraint invariants and the behavior of the original Hamiltonian along solutions are investigated both numerically and analytically. T3 - Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe - paper 032 KW - differential-algebraic equations KW - constrained Hamiltonian systems KW - canonical discretization schemes KW - symplectic methods Y1 - 1994 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:517-opus-15653 ER - TY - GEN A1 - Ascher, Uri M. A1 - Chin, Hongsheng A1 - Petzold, Linda R. A1 - Reich, Sebastian T1 - Stabilization of constrained mechanical systems with DAEs and invariant manifolds N2 - Many methods have been proposed for the simulation of constrained mechanical systems. The most obvious of these have mild instabilities and drift problems. Consequently, stabilization techniques have been proposed A popular stabilization method is Baumgarte's technique, but the choice of parameters to make it robust has been unclear in practice. Some of the simulation methods that have been proposed and used in computations are reviewed here, from a stability point of view. This involves concepts of differential-algebraic equation (DAE) and ordinary differential equation (ODE) invariants. An explanation of the difficulties that may be encountered using Baumgarte's method is given, and a discussion of why a further quest for better parameter values for this method will always remain frustrating is presented. It is then shown how Baumgarte's method can be improved. An efficient stabilization technique is proposed, which may employ explicit ODE solvers in case of nonstiff or highly oscillatory problems and which relates to coordinate projection methods. Examples of a two-link planar robotic arm and a squeezing mechanism illustrate the effectiveness of this new stabilization method. T3 - Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe - paper 033 Y1 - 1994 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:517-opus-15698 ER - TY - GEN A1 - Reich, Sebastian T1 - Algebrodifferentialgleichungen und Vektorfelder auf Mannigfaltigkeiten N2 - In diesem Beitrag wird der Zusammenhang zwischen Algebrodifferentialgleichungen (ADGL) und Vektorfeldern auf Mannigfaltigkeiten untersucht. Dazu wird zunächst der Begriff der regulären ADGL eingeführt, wobei unter eirter regulären ADGL eine ADGL verstanden wird, deren Lösungsmenge identisch mit der Lösungsmenge eines Vektorfeldes ist. Ausgehend von bekannten Aussagen über die Lösungsmenge eines Vektorfeldes werden analoge Aussagen für die Lösungsmenge einer regulären ADGL abgeleitet. Es wird eine Reduktionsmethode angegeben, die auf ein Kriterium für die Begularität einer ADGL und auf die Definition des Index einer nichtlinearen ADGL führt. Außerdem wird gezeigt, daß beliebige Vektorfelder durch reguläre ADGL so realisiert werden können, daß die Lösungsmenge des Vektorfeldes mit der der realisierenden ADGL identisch ist. Abschließend werden die für autonome ADGL gewonnenen Aussagen auf den Fall der nichtautonomen ADGL übertragen. T3 - Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe - paper 160 Y1 - 1980 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:517-opus-47290 ER - TY - GEN A1 - Reich, Sebastian T1 - Differential-algebraic equations and applications in circuit theory N2 - Technical and physical systems, especially electronic circuits, are frequently modeled as a system of differential and nonlinear implicit equations. In the literature such systems of equations are called differentialalgebraic equations (DAEs). It turns out that the numerical and analytical properties of a DAE depend on an integer called the index of the problem. For example, the well-known BDF method of Gear can be applied, in general, to a DAE only if the index does not exceed one. In this paper we give a geometric interpretation of higherindex DAEs and indicate problems arising in connection with such DAEs by means of several examples. N2 - Die mathematische Modellierung technisch physikalischer Systeme wie elektrische Netzwerke, führt häufig auf ein System von Differentialgleichungen und nichtlinearen impliziten Gleichungen sogenannten Algebrodifferentialgleichungen (ADGL). Es zeigt sich, daß die numerischen und analytischen Eigenschaften von ADGL durch den Index des Problems charakterisiert werden können. Insbesondere können die bekannten Integrationsformeln von Gear im allgemeinen nur auf ADGL mit dem Index eins angewendet werden. In diesem Beitrag wird eine geometrische Interpretation von ADGL mit einem höheren Index gegeben sowie auf Probleme im Zusammenhang mit derartigen ADGL an Hand verschiedener Beispiele hingewiesen. T3 - Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe - paper 156 Y1 - 1992 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:517-opus-46646 ER - TY - JOUR A1 - van Leeuwen, Peter Jan A1 - Kunsch, Hans R. A1 - Nerger, Lars A1 - Potthast, Roland A1 - Reich, Sebastian T1 - Particle filters for high-dimensional geoscience applications: A review JF - Quarterly journal of the Royal Meteorological Society N2 - Particle filters contain the promise of fully nonlinear data assimilation. They have been applied in numerous science areas, including the geosciences, but their application to high-dimensional geoscience systems has been limited due to their inefficiency in high-dimensional systems in standard settings. However, huge progress has been made, and this limitation is disappearing fast due to recent developments in proposal densities, the use of ideas from (optimal) transportation, the use of localization and intelligent adaptive resampling strategies. Furthermore, powerful hybrids between particle filters and ensemble Kalman filters and variational methods have been developed. We present a state-of-the-art discussion of present efforts of developing particle filters for high-dimensional nonlinear geoscience state-estimation problems, with an emphasis on atmospheric and oceanic applications, including many new ideas, derivations and unifications, highlighting hidden connections, including pseudo-code, and generating a valuable tool and guide for the community. Initial experiments show that particle filters can be competitive with present-day methods for numerical weather prediction, suggesting that they will become mainstream soon. KW - hybrids KW - localization KW - nonlinear data assimilation KW - particle filters KW - proposal densities Y1 - 2019 U6 - https://doi.org/10.1002/qj.3551 SN - 0035-9009 SN - 1477-870X VL - 145 IS - 723 SP - 2335 EP - 2365 PB - Wiley CY - Hoboken ER - TY - BOOK A1 - Van Leeuwen, Peter Jan A1 - Cheng, Yuan A1 - Reich, Sebastian T1 - Nonlinear data assimilation T3 - Frontiers in applied dynamical systems: reviews and tutorials ; 2 N2 - This book contains two review articles on nonlinear data assimilation that deal with closely related topics but were written and can be read independently. Both contributions focus on so-called particle filters. The first contribution by Jan van Leeuwen focuses on the potential of proposal densities. It discusses the issues with present-day particle filters and explorers new ideas for proposal densities to solve them, converging to particle filters that work well in systems of any dimension, closing the contribution with a high-dimensional example. The second contribution by Cheng and Reich discusses a unified framework for ensemble-transform particle filters. This allows one to bridge successful ensemble Kalman filters with fully nonlinear particle filters, and allows a proper introduction of localization in particle filters, which has been lacking up to now. Y1 - 2015 SN - 978-3-319-18346-6 SN - 978-3-319-18347-3 U6 - https://doi.org/10.1007/978-3-319-18347-3 PB - Springer CY - Cham ER - TY - JOUR A1 - Reich, Sebastian T1 - Data assimilation BT - the Schrödinger perspective JF - Acta numerica N2 - Data assimilation addresses the general problem of how to combine model-based predictions with partial and noisy observations of the process in an optimal manner. This survey focuses on sequential data assimilation techniques using probabilistic particle-based algorithms. In addition to surveying recent developments for discrete- and continuous-time data assimilation, both in terms of mathematical foundations and algorithmic implementations, we also provide a unifying framework from the perspective of coupling of measures, and Schrödinger’s boundary value problem for stochastic processes in particular. Y1 - 2019 U6 - https://doi.org/10.1017/S0962492919000011 SN - 0962-4929 SN - 1474-0508 VL - 28 SP - 635 EP - 711 PB - Cambridge Univ. Press CY - New York ER - TY - JOUR A1 - Nüsken, Nikolas A1 - Reich, Sebastian A1 - Rozdeba, Paul J. T1 - State and parameter estimation from observed signal increments JF - Entropy : an international and interdisciplinary journal of entropy and information studies N2 - The success of the ensemble Kalman filter has triggered a strong interest in expanding its scope beyond classical state estimation problems. In this paper, we focus on continuous-time data assimilation where the model and measurement errors are correlated and both states and parameters need to be identified. Such scenarios arise from noisy and partial observations of Lagrangian particles which move under a stochastic velocity field involving unknown parameters. We take an appropriate class of McKean-Vlasov equations as the starting point to derive ensemble Kalman-Bucy filter algorithms for combined state and parameter estimation. We demonstrate their performance through a series of increasingly complex multi-scale model systems. KW - parameter estimation KW - continuous-time data assimilation KW - ensemble Kalman filter KW - correlated noise KW - multi-scale diffusion processes Y1 - 2019 U6 - https://doi.org/10.3390/e21050505 SN - 1099-4300 VL - 21 IS - 5 PB - MDPI CY - Basel ER - TY - JOUR A1 - Garbuno-Inigo, Alfredo A1 - Nüsken, Nikolas A1 - Reich, Sebastian T1 - Affine invariant interacting Langevin dynamics for Bayesian inference JF - SIAM journal on applied dynamical systems N2 - We propose a computational method (with acronym ALDI) for sampling from a given target distribution based on first-order (overdamped) Langevin dynamics which satisfies the property of affine invariance. The central idea of ALDI is to run an ensemble of particles with their empirical covariance serving as a preconditioner for their underlying Langevin dynamics. ALDI does not require taking the inverse or square root of the empirical covariance matrix, which enables application to high-dimensional sampling problems. The theoretical properties of ALDI are studied in terms of nondegeneracy and ergodicity. Furthermore, we study its connections to diffusion on Riemannian manifolds and Wasserstein gradient flows. Bayesian inference serves as a main application area for ALDI. In case of a forward problem with additive Gaussian measurement errors, ALDI allows for a gradient-free approximation in the spirit of the ensemble Kalman filter. A computational comparison between gradient-free and gradient-based ALDI is provided for a PDE constrained Bayesian inverse problem. KW - Langevin dynamics KW - interacting particle systems KW - Bayesian inference KW - gradient flow KW - multiplicative noise KW - affine invariance KW - gradient-free Y1 - 2020 U6 - https://doi.org/10.1137/19M1304891 SN - 1536-0040 VL - 19 IS - 3 SP - 1633 EP - 1658 PB - Society for Industrial and Applied Mathematics CY - Philadelphia ER -