Computational methods pertaining to many branches of science, such as physics, physical chemistry and biology, are presented. The text is primarily intended for third-year undergraduate or first-year graduate students. However, active researchers wanting to learn about the new techniques of computational science should also benefit from reading the book. It treats all major methods, including the powerful molecular dynamics method, Brownian dynamics and the Monte-Carlo method. All methods are treated equally from a theroetical point of view. In each case the underlying theory is presented and then practical algorithms are displayed, giving the reader the opportunity to apply these methods directly. For this purpose exercises are included. The book also features complete program listings ready for application.

Computer simulation is an essential tool in studying the chemistry and physics of liquids. Simulations allow us to develop models and to test them against experimental data. This book is an introduction and practical guide to the molecular dynamics and Monte Carlo methods.

This work is a needed reference for widely used techniques and methods of computer simulation in physics and other disciplines, such as materials science. Molecular dynamics computes a molecule's reactions and dynamics based on physical models; Monte Carlo uses random numbers to image a system's behaviour when there are different possible outcomes with related probabilities. The work conveys both the theoretical foundations as well as applications and "tricks of the trade", that often are scattered across various papers. Thus it will meet a need and fill a gap for every scientist who needs computer simulations for his/her task at hand. In addition to being a reference, case studies and exercises for use as course reading are included.

Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Since the first edition only five years ago, the simulation world has changed significantly -- current techniques have matured and new ones have appeared. This new edition deals with these new developments; in particular, there are sections on: - Transition path sampling and diffusive barrier crossing to simulaterare events - Dissipative particle dynamic as a course-grained simulation technique - Novel schemes to compute the long-ranged forces - Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations - Multiple-time step algorithms as an alternative for constraints - Defects in solids - The pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules - Parallel tempering for glassy Hamiltonians Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Several new examples have been added since the first edition to illustrate recent applications. Questions are included in this new edition. No prior knowledge of computer simulation is assumed.

"Digital computer simulation helps study phenomena of great complexity, but how much do we know about the limits and possibilities of this new scientific practice? How do simulations compare to traditional experiments? And are they reliable? Scrutinizing these issues with a philosophical lens, Eric Winsberg explores the impact of simulation on such issues as the nature of scientific evidence, the role of values in science, the nature and role of fictions in science, and the relationship between simulation and experiment, theories and data, and theories at different levels of description"--Cover.

A comprehensive introduction to sampling-based methods in statistical computing The use of computers in mathematics and statistics has opened up a wide range of techniques for studying otherwise intractable problems. Sampling-based simulation techniques are now an invaluable tool for exploring statistical models. This book gives a comprehensive introduction to the exciting area of sampling-based methods. An Introduction to Statistical Computing introduces the classical topics of random number generation and Monte Carlo methods. It also includes some advanced methods such as the reversible jump Markov chain Monte Carlo algorithm and modern methods such as approximate Bayesian computation and multilevel Monte Carlo techniques An Introduction to Statistical Computing: Fully covers the traditional topics of statistical computing. Discusses both practical aspects and the theoretical background. Includes a chapter about continuous-time models. Illustrates all methods using examples and exercises. Provides answers to the exercises (using the statistical computing environment R); the corresponding source code is available online. Includes an introduction to programming in R. This book is mostly self-contained; the only prerequisites are basic knowledge of probability up to the law of large numbers. Careful presentation and examples make this book accessible to a wide range of students and suitable for self-study or as the basis of a taught course.

Computer simulation of systems has become an important tool in scientific research and engineering design, including the simulation of systems through the motion of their constituent particles. Important examples of this are the motion of stars in galaxies, ions in hot gas plasmas, electrons in semiconductor devices, and atoms in solids and liquids. The behavior of the system is studied by programming into the computer a model of the system and then performing experiments with this model. New scientific insight is obtained by observing such computer experiments, often for controlled conditions that are not accessible in the laboratory. Computer Simulation using Particles deals with the simulation of systems by following the motion of their constituent particles. This book provides an introduction to simulation using particles based on the NGP, CIC, and P3M algorithms and the programming principles that assist with the preparations of large simulation programs based on the OLYMPUS methodology. It also includes case study examples in the fields of astrophysics, plasmas, semiconductors, and ionic solids as well as more detailed mathematical treatment of the models, such as their errors, dispersion, and optimization. This resource will help you understand how engineering design can be assisted by the ability to predict performance using the computer model before embarking on costly and time-consuming manufacture.

Simulation Methods for Reliability and Availability of Complex Systems discusses the use of computer simulation-based techniques and algorithms to determine reliability and availability (R and A) levels in complex systems. The book: shares theoretical or applied models and decision support systems that make use of simulation to estimate and to improve system R and A levels, forecasts emerging technologies and trends in the use of computer simulation for R and A and proposes hybrid approaches to the development of efficient methodologies designed to solve R and A-related problems in real-life systems. Dealing with practical issues, Simulation Methods for Reliability and Availability of Complex Systems is designed to support managers and system engineers in the improvement of R and A, as well as providing a thorough exploration of the techniques and algorithms available for researchers, and for advanced undergraduate and postgraduate students.

This unique volume introduces and discusses the methods of validating computer simulations in scientific research. The core concepts, strategies, and techniques of validation are explained by an international team of pre-eminent authorities, drawing on expertise from various fields ranging from engineering and the physical sciences to the social sciences and history. The work also offers new and original philosophical perspectives on the validation of simulations. Topics and features: introduces the fundamental concepts and principles related to the validation of computer simulations, and examines philosophical frameworks for thinking about validation; provides an overview of the various strategies and techniques available for validating simulations, as well as the preparatory steps that have to be taken prior to validation; describes commonly used reference points and mathematical frameworks applicable to simulation validation; reviews the legal prescriptions, and the administrative and procedural activities related to simulation validation; presents examples of best practice that demonstrate how methods of validation are applied in various disciplines and with different types of simulation models; covers important practical challenges faced by simulation scientists when applying validation methods and techniques; offers a selection of general philosophical reflections that explore the significance of validation from a broader perspective. This truly interdisciplinary handbook will appeal to a broad audience, from professional scientists spanning all natural and social sciences, to young scholars new to research with computer simulations. Philosophers of science, and methodologists seeking to increase their understanding of simulation validation, will also find much to benefit from in the text.