Welcome to our book review site go-pdf.online!
You may have to Search all our reviewed books and magazines, click the sign up button below to create a free account.
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.
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.
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.
Acta Numerica 2001: Volume 10
An annual volume presenting substantive survey articles in numerical analysis and scientific computing.
Computational Molecular Dynamics: Challenges, Methods, Ideas
On May 21-24, 1997 the Second International Symposium on Algorithms for Macromolecular Modelling was held at the Konrad Zuse Zentrum in Berlin. The event brought together computational scientists in fields like biochemistry, biophysics, physical chemistry, or statistical physics and numerical analysts as well as computer scientists working on the advancement of algorithms, for a total of over 120 participants from 19 countries. In the course of the symposium, the speakers agreed to produce a representative volume that combines survey articles and original papers (all refereed) to give an impression of the present state of the art of Molecular Dynamics. The 29 articles of the book reflect the main topics of the Berlin meeting which were i) Conformational Dynamics, ii) Thermodynamic Modelling, iii) Advanced Time-Stepping Algorithms, iv) Quantum-Classical Simulations and Fast Force Field and v) Fast Force Field Evaluation.
Numerical Solution of Initial-Value Problems in Differential-Algebraic Equations
This book describes some of the places where differential-algebraic equations (DAE's) occur.
New Algorithms for Macromolecular Simulation
Molecular simulation is a widely used tool in biology, chemistry, physics and engineering. This book contains a collection of articles by leading researchers who are developing new methods for molecular modelling and simulation. Topics addressed here include: multiscale formulations for biomolecular modelling, such as quantum-classical methods and advanced solvation techniques; protein folding methods and schemes for sampling complex landscapes; membrane simulations; free energy calculation; and techniques for improving ergodicity. The book is meant to be useful for practitioners in the simulation community and for those new to molecular simulation who require a broad introduction to the state of the art.
Spectral Methods for Time-Dependent Problems
Spectral methods are well-suited to solve problems modeled by time-dependent partial differential equations: they are fast, efficient and accurate and widely used by mathematicians and practitioners. This class-tested 2007 introduction, the first on the subject, is ideal for graduate courses, or self-study. The authors describe the basic theory of spectral methods, allowing the reader to understand the techniques through numerous examples as well as more rigorous developments. They provide a detailed treatment of methods based on Fourier expansions and orthogonal polynomials (including discussions of stability, boundary conditions, filtering, and the extension from the linear to the nonlinear situation). Computational solution techniques for integration in time are dealt with by Runge-Kutta type methods. Several chapters are devoted to material not previously covered in book form, including stability theory for polynomial methods, techniques for problems with discontinuous solutions, round-off errors and the formulation of spectral methods on general grids. These will be especially helpful for practitioners.
The Mathematical Foundations of Mixing
Mixing processes occur in many technological and natural applications, with length and time scales ranging from the very small to the very large. The diversity of problems can give rise to a diversity of approaches. Are there concepts that are central to all of them? Are there tools that allow for prediction and quantification? The authors show how a variety of flows in very different settings possess the characteristic of streamline crossing. This notion can be placed on firm mathematical footing via Linked Twist Maps (LTMs), which is the central organizing principle of this book. The authors discuss the definition and construction of LTMs, provide examples of specific mixers that can be analyzed in the LTM framework and introduce a number of mathematical techniques which are then brought to bear on the problem of fluid mixing. In a final chapter, they present a number of open problems and new directions.
Understanding Molecular Simulation
Understanding Molecular Simulation explains molecular simulation from a chemical-physics and statistical-mechanics perspective. It highlights how physical concepts are used to develop better algorithms and expand the range of applicability of simulations. Understanding Molecular Simulation is equally relevant for those who develop new code and those who use existing packages. Both groups are continuously confronted with the question of which computational technique best suits a given application. Understanding Molecular Simulation provides readers with the foundational knowledge they need to learn about, select and apply the most appropriate of these tools to their own work. The implementati...
