This book provides a vivid account of the early history of molecular simulation, a new frontier for our understanding of matter that was opened when the demands of theoretical physicists were met by the availability of the modern computers. Since their inception, electronic computers have enormously increased their performance, thus making possible the unprecedented technological revolution that characterizes our present times. This obvious technological advancement has brought with it a silent scientific revolution in the practice of theoretical physics. In particular, in the physics of matter it has opened up a direct route from the microscopic physical laws to observable phenomena. One can now study the time evolution of systems composed of millions of molecules, and simulate the behaviour of macroscopic materials and actually predict their properties. Molecular simulation has provided a new theoretical and conceptual tool that physicists could only dream of when the foundations of statistical mechanics were laid. Molecular simulation has undergone impressive development, both in the size of the scientific community involved and in the range and scope of its applications. It has become the ubiquitous workhorse for investigating the nature of complex condensed matter systems in physics, chemistry, materials and the life sciences. Yet these developments remain largely unknown outside the inner circles of practitioners, and they have so far never been described for a wider public. The main objective of this book is therefore to offer a reasonably comprehensive reconstruction of the early history of molecular simulation addressed to an audience of both scientists and interested non-scientists, describing the scientific and personal trajectories of the main protagonists and discussing the deep conceptual innovations that their work produced.

A very active field of research is emerging at the frontier of statistical physics, theoretical computer science/discrete mathematics, and coding/information theory. This book sets up a common language and pool of concepts, accessible to students and researchers from each of these fields.

Complex systems that bridge the traditional disciplines of physics, chemistry, biology, and materials science can be studied at an unprecedented level of detail using increasingly sophisticated theoretical methodology and high-speed computers. The aim of this book is to prepare burgeoning users and developers to become active participants in this exciting and rapidly advancing research area by uniting for the first time, in one monograph, the basic concepts of equilibrium and time-dependent statistical mechanics with the modern techniques used to solve the complex problems that arise in real-world applications. The book contains a detailed review of classical and quantum mechanics, in-depth discussions of the most commonly used ensembles simultaneously with modern computational techniques such as molecular dynamics and Monte Carlo, and important topics including free-energy calculations, linear-response theory, harmonic baths and the generalized Langevin equation, critical phenomena, and advanced conformational sampling methods. Burgeoning users and developers are thus provided firm grounding to become active participants in this exciting and rapidly advancing research area, while experienced practitioners will find the book to be a useful reference tool for the field.

This book succeeds in presenting both an easily accessible outline of quantum physics and also an appreciation of mysticism beyond vagueness and obscurity. From here it describes the physical and mental movements of qigong as a way of integrating body and mind, head and heart, detailing specific exercises and outlining their rationale and effects.

This two-part text fills what has often been a void in the first-year graduate physics curriculum. Through its examination of particles and continua, it supplies a lucid and self-contained account of classical mechanics — which in turn provides a natural framework for introducing many of the advanced mathematical concepts in physics. The text opens with Newton's laws of motion and systematically develops the dynamics of classical particles, with chapters on basic principles, rotating coordinate systems, lagrangian formalism, small oscillations, dynamics of rigid bodies, and hamiltonian formalism, including a brief discussion of the transition to quantum mechanics. This part of the book also considers examples of the limiting behavior of many particles, facilitating the eventual transition to a continuous medium. The second part deals with classical continua, including chapters on string membranes, sound waves, surface waves on nonviscous fluids, heat conduction, viscous fluids, and elastic media. Each of these self-contained chapters provides the relevant physical background and develops the appropriate mathematical techniques, and problems of varying difficulty appear throughout the text.

This textbook presents basic and advanced computational physics in a very didactic style. It contains very-well-presented and simple mathematical descriptions of many of the most important algorithms used in computational physics. The first part of the book discusses the basic numerical methods. The second part concentrates on simulation of classical and quantum systems. Several classes of integration methods are discussed including not only the standard Euler and Runge Kutta method but also multi-step methods and the class of Verlet methods, which is introduced by studying the motion in Liouville space. A general chapter on the numerical treatment of differential equations provides methods of finite differences, finite volumes, finite elements and boundary elements together with spectral methods and weighted residual based methods. The book gives simple but non trivial examples from a broad range of physical topics trying to give the reader insight into not only the numerical treatment but also simulated problems. Different methods are compared with regard to their stability and efficiency. The exercises in the book are realised as computer experiments.

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 implementation of simulation methods is illustrated in pseudocodes, and their practical use is shown via case studies presented throughout the text. Since the second edition's publication, the simulation world has expanded significantly: existing techniques have continued to develop, and new ones have emerged, opening up novel application areas. This new edition aims to describe these new developments without becoming exhaustive; examples are included that highlight current uses, and several new examples have been added to illustrate recent applications. Examples, case studies, questions, and downloadable algorithms are also included to support learning. No prior knowledge of computer simulation is assumed. - Fully updated guide to both the current state and latest developments in the field of molecular simulation, including added and expanded information on such topics as molecular dynamics and statistical assessment of simulation results - Gives a rounded overview by showing fundamental background information in practice via new examples in a range of key fields - Provides online access to new data, algorithms and tutorial slides to support and encourage practice and learning