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Molecular Dynamics
This book describes the mathematical underpinnings of algorithms used for molecular dynamics simulation, including both deterministic and stochastic numerical methods. Molecular dynamics is one of the most versatile and powerful methods of modern computational science and engineering and is used widely in chemistry, physics, materials science and biology. Understanding the foundations of numerical methods means knowing how to select the best one for a given problem (from the wide range of techniques on offer) and how to create new, efficient methods to address particular challenges as they arise in complex applications. Aimed at a broad audience, this book presents the basic theory of Hamiltonian mechanics and stochastic differential equations, as well as topics including symplectic numerical methods, the handling of constraints and rigid bodies, the efficient treatment of Langevin dynamics, thermostats to control the molecular ensemble, multiple time-stepping, and the dissipative particle dynamics method.
Simulating Hamiltonian Dynamics
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.
Handbook of Differential Equations
This book compiles the most widely applicable methods for solving and approximating differential equations. as well as numerous examples showing the methods use. Topics include ordinary differential equations, symplectic integration of differential equations, and the use of wavelets when numerically solving differential equations. For nearly every technique, the book provides: The types of equations to which the method is applicable The idea behind the method The procedure for carrying out the method At least one simple example of the method Any cautions that should be exercised Notes for more advanced users References to the literature for more discussion or more examples, including pointers to electronic resources, such as URLs
International Conference on Differential Equations, Berlin, Germany, 1-7 August, 1999
This book is a compilation of high quality papers focussing on five major areas of active development in the wide field of differential equations: dynamical systems, infinite dimensions, global attractors and stability, computational aspects, and applications. It is a valuable reference for researchers in diverse disciplines, ranging from mathematics through physics, engineering, chemistry, nonlinear science to the life sciences
Quodons in Mica
This book presents the current knowledge about nonlinear localized travelling excitations in crystals. Excitations can be vibrational, electronic, magnetic or of many other types, in many different types of crystals, as silicates, semiconductors and metals. The book is dedicated to the British scientist FM Russell, recently turned 80. He found 50 years ago that a mineral mica muscovite was able to record elementary charged particles and much later that also some kind of localized excitations, he called them quodons, was also recorded. The tracks, therefore, provide a striking experimental evidence of quodons existence. The first chapter by him presents the state of knowledge in this topic. It is followed by about 18 chapters from world leaders in the field, reviewing different aspects, materials and methods including experiments, molecular dynamics and theory and also presenting the latest results. The last part includes a personal narration of FM Russell of the deciphering of the marks in mica. It provides a unique way to present the science in an accessible way and also illustrates the process of discovery in a scientist's mind.
Scientific Computing - An Introduction using Maple and MATLAB
Scientific computing is the study of how to use computers effectively to solve problems that arise from the mathematical modeling of phenomena in science and engineering. It is based on mathematics, numerical and symbolic/algebraic computations and visualization. This book serves as an introduction to both the theory and practice of scientific computing, with each chapter presenting the basic algorithms that serve as the workhorses of many scientific codes; we explain both the theory behind these algorithms and how they must be implemented in order to work reliably in finite-precision arithmetic. The book includes many programs written in Matlab and Maple – Maple is often used to derive numerical algorithms, whereas Matlab is used to implement them. The theory is developed in such a way that students can learn by themselves as they work through the text. Each chapter contains numerous examples and problems to help readers understand the material “hands-on”.
Dynamics of Algorithms
The articles collected in this volume represent the contributions presented at the IMA workshop on "Dynamics of Algorithms" which took place in November 1997. The workshop was an integral part of the 1997 -98 IMA program on "Emerging Applications of Dynamical Systems." The interaction between algorithms and dynamical systems is mutually beneficial since dynamical methods can be used to study algorithms that are applied repeatedly. Convergence, asymptotic rates are indeed dynamical properties. On the other hand, the study of dynamical systems benefits enormously from having efficient algorithms to compute dynamical objects.
Geometric Numerical Integration
This book deals with numerical methods that preserve properties of Hamiltonian systems, reversible systems, differential equations on manifolds and problems with highly oscillatory solutions. A complete self-contained theory of symplectic and symmetric methods, which include Runge-Kutta, composition, splitting, multistep and various specially designed integrators, is presented and their construction and practical merits are discussed. The long-time behaviour of the numerical solutions is studied using a backward error analysis (modified equations) combined with KAM theory. The book is illustrated by numerous figures, treats applications from physics and astronomy, and contains many numerical experiments and comparisons of different approaches.
Equadiff 99 (In 2 Volumes) - Proceedings Of The International Conference On Differential Equations
This book is a compilation of high quality papers focussing on five major areas of active development in the wide field of differential equations: dynamical systems, infinite dimensions, global attractors and stability, computational aspects, and applications. It is a valuable reference for researchers in diverse disciplines, ranging from mathematics through physics, engineering, chemistry, nonlinear science to the life sciences.
Numerical Analysis of Multiscale Problems
The 91st London Mathematical Society Durham Symposium took place from July 5th to 15th 2010, with more than 100 international participants attending. The Symposium focused on Numerical Analysis of Multiscale Problems and this book contains 10 invited articles from some of the meeting's key speakers, covering a range of topics of contemporary interest in this area. Articles cover the analysis of forward and inverse PDE problems in heterogeneous media, high-frequency wave propagation, atomistic-continuum modeling and high-dimensional problems arising in modeling uncertainty. Novel upscaling and preconditioning techniques, as well as applications to turbulent multi-phase flow, and to problems of current interest in materials science are all addressed. As such this book presents the current state-of-the-art in the numerical analysis of multiscale problems and will be of interest to both practitioners and mathematicians working in those fields.
