Author: Benedict Leimkuhler
Publisher: Cambridge University Press
ISBN: 9780521772907
Category : Mathematics
Languages : en
Pages : 464
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Book Description
Geometric integrators are time-stepping methods, designed such that they exactly satisfy conservation laws, symmetries or symplectic properties of a system of differential equations. In this book the authors outline the principles of geometric integration and demonstrate how they can be applied to provide efficient numerical methods for simulating conservative models. Beginning from basic principles and continuing with discussions regarding the advantageous properties of such schemes, the book introduces methods for the N-body problem, systems with holonomic constraints, and rigid bodies. More advanced topics treated include high-order and variable stepsize methods, schemes for treating problems involving multiple time-scales, and applications to molecular dynamics and partial differential equations. The emphasis is on providing a unified theoretical framework as well as a practical guide for users. The inclusion of examples, background material and exercises enhance the usefulness of the book for self-instruction or as a text for a graduate course on the subject.
Author: B. Leimkuhler
Publisher:
ISBN: 9780511298004
Category : Hamiltonian systems
Languages : en
Pages : 379
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Book Description
Author: Herman J. C. Berendsen
Publisher: Cambridge University Press
ISBN: 1139461710
Category : Technology & Engineering
Languages : en
Pages :
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Book Description
The simulation of physical systems requires a simplified, hierarchical approach which models each level from the atomistic to the macroscopic scale. From quantum mechanics to fluid dynamics, this book systematically treats the broad scope of computer modeling and simulations, describing the fundamental theory behind each level of approximation. Berendsen evaluates each stage in relation to its applications giving the reader insight into the possibilities and limitations of the models. Practical guidance for applications and sample programs in Python are provided. With a strong emphasis on molecular models in chemistry and biochemistry, this 2007 book will be suitable for advanced undergraduate and graduate courses on molecular modeling and simulation within physics, biophysics, physical chemistry and materials science. It will also be a useful reference to all those working in the field. Additional resources for this title including solutions for instructors and programs are available online at www.cambridge.org/9780521835275.
Author: Fabien Gatti
Publisher: Springer Science & Business Media
ISBN: 3642452906
Category : Science
Languages : en
Pages : 281
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Book Description
This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book "Molecular Quantum Dynamics" offers them an accessible introduction. Although the calculation of large systems still presents a challenge - despite the considerable power of modern computers - new strategies have been developed to extend the studies to systems of increasing size. Such strategies are presented after a brief overview of the historical background. Strong emphasis is put on an educational presentation of the fundamental concepts, so that the reader can inform himself about the most important concepts, like eigenstates, wave packets, quantum mechanical resonances, entanglement, etc. The chosen examples highlight that high-level experiments and theory need to work closely together. This book thus is a must-read both for researchers working experimentally or theoretically in the concerned fields, and generally for anyone interested in the exciting world of molecular quantum dynamics.
Author: Mathias Rousset
Publisher: World Scientific
ISBN: 1908978759
Category : Mathematics
Languages : en
Pages : 471
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Book Description
This monograph provides a general introduction to advanced computational methods for free energy calculations, from the systematic and rigorous point of view of applied mathematics. Free energy calculations in molecular dynamics have become an outstanding and increasingly broad computational field in physics, chemistry and molecular biology within the past few years, by making possible the analysis of complex molecular systems. This work proposes a new, general and rigorous presentation, intended both for practitioners interested in a mathematical treatment, and for applied mathematicians interested in molecular dynamics./a
Author: Radford M. Neal
Publisher: Springer Science & Business Media
ISBN: 1461207452
Category : Mathematics
Languages : en
Pages : 194
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Book Description
Artificial "neural networks" are widely used as flexible models for classification and regression applications, but questions remain about how the power of these models can be safely exploited when training data is limited. This book demonstrates how Bayesian methods allow complex neural network models to be used without fear of the "overfitting" that can occur with traditional training methods. Insight into the nature of these complex Bayesian models is provided by a theoretical investigation of the priors over functions that underlie them. A practical implementation of Bayesian neural network learning using Markov chain Monte Carlo methods is also described, and software for it is freely available over the Internet. Presupposing only basic knowledge of probability and statistics, this book should be of interest to researchers in statistics, engineering, and artificial intelligence.
Author: Luigi Brugnano
Publisher: CRC Press
ISBN: 1482263858
Category : Mathematics
Languages : en
Pages : 239
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Book Description
Line Integral Methods for Conservative Problems explains the numerical solution of differential equations within the framework of geometric integration, a branch of numerical analysis that devises numerical methods able to reproduce (in the discrete solution) relevant geometric properties of the continuous vector field. The book focuses on a large
Author: François Boulier
Publisher: Springer Nature
ISBN: 303114788X
Category : Computers
Languages : en
Pages : 412
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Book Description
This book constitutes the proceedings of the 24th International Workshop on Computer Algebra in Scientific Computing, CASC 2022, which took place in Gebze, Turkey, in August 2022. The 20 full papers included in this book were carefully reviewed and selected from 32 submissions. They focus on the theory of symbolic computation and its implementation in computer algebra systems as well as all other areas of scientific computing with regard to their benefit from or use of computer algebra methods and software.
Author: Jared Maruskin
Publisher: Walter de Gruyter GmbH & Co KG
ISBN: 3110598035
Category : Science
Languages : en
Pages : 417
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Book Description
Introduction to Dynamical Systems and Geometric Mechanics provides a comprehensive tour of two fields that are intimately entwined: dynamical systems is the study of the behavior of physical systems that may be described by a set of nonlinear first-order ordinary differential equations in Euclidean space, whereas geometric mechanics explore similar systems that instead evolve on differentiable manifolds. The first part discusses the linearization and stability of trajectories and fixed points, invariant manifold theory, periodic orbits, Poincaré maps, Floquet theory, the Poincaré-Bendixson theorem, bifurcations, and chaos. The second part of the book begins with a self-contained chapter on differential geometry that introduces notions of manifolds, mappings, vector fields, the Jacobi-Lie bracket, and differential forms.
Author: Kurusch Ebrahimi-Fard
Publisher: Springer
ISBN: 3030013979
Category : Mathematics
Languages : en
Pages : 366
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Book Description
This volume resulted from presentations given at the international “Brainstorming Workshop on New Developments in Discrete Mechanics, Geometric Integration and Lie–Butcher Series”, that took place at the Instituto de Ciencias Matemáticas (ICMAT) in Madrid, Spain. It combines overview and research articles on recent and ongoing developments, as well as new research directions. Why geometric numerical integration? In their article of the same title Arieh Iserles and Reinout Quispel, two renowned experts in numerical analysis of differential equations, provide a compelling answer to this question. After this introductory chapter a collection of high-quality research articles aim at exploring recent and ongoing developments, as well as new research directions in the areas of geometric integration methods for differential equations, nonlinear systems interconnections, and discrete mechanics. One of the highlights is the unfolding of modern algebraic and combinatorial structures common to those topics, which give rise to fruitful interactions between theoretical as well as applied and computational perspectives. The volume is aimed at researchers and graduate students interested in theoretical and computational problems in geometric integration theory, nonlinear control theory, and discrete mechanics.
