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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 work 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. It also covers important topics such as free-energy calculations, linear-response theory and critical phenomena.
Graduate level textbook presenting some of the most fundamental processes that underlie physical, chemical and biological phenomena in complex condensed phase systems. Includes in-depth descriptions of relevant methodologies, and provides ample introductory material for readers of different backgrounds.
The book provides an introduction to the physics which underlies phase transitions and to the theoretical techniques currently at our disposal for understanding them. It will be useful for advanced undergraduates, for post-graduate students undertaking research in related fields, and for established researchers in experimental physics, chemistry, and metallurgy as an exposition of current theoretical understanding. - ;Recent developments have led to a good understanding of universality; why phase transitions in systems as diverse as magnets, fluids, liquid crystals, and superconductors can be brought under the same theoretical umbrella and well described by simple models. This book describes the physics underlying universality and then lays out the theoretical approaches now available for studying phase transitions. Traditional techniques, mean-field theory, series expansions, and the transfer matrix, are described; the Monte Carlo method is covered, and two chapters are devoted to the renormalization group, which led to a break-through in the field. The book will be useful as a textbook for a course in `Phase Transitions', as an introduction for graduate students undertaking research in related fields, and as an overview for scientists in other disciplines who work with phase transitions but who are not aware of the current tools in the armoury of the theoretical physicist. - ;Introduction; Statistical mechanics and thermodynamics; Models; Mean-field theories; The transfer matrix; Series expansions; Monte Carlo simulations; The renormalization group; Implementations of the renormalization group. -
This book deals with a central topic at the interface of chemistry and physics--the understanding of how the transformation of matter takes place at the atomic level. Building on the laws of physics, the book focuses on the theoretical framework for predicting the outcome of chemical reactions. The style is highly systematic with attention to basic concepts and clarity of presentation. The emphasis is on concepts and insights obtained via analytical theories rather than computational and numerical aspects. Molecular reaction dynamics is about the detailed atomic-level description of chemical reactions. Based on quantum mechanics and statistical mechanics, the dynamics of uni- and bi-molecular elementary reactions are described. The book features a comprehensive presentation of transition-state theory which plays an important role in practice, and a detailed discussion of basic theories of reaction dynamics in condensed phases. Examples and end-of-chapter problems are included in order to illustrate the theory and its connection to chemical problems. The second edition includes updated descriptions of adiabatic and non-adiabatic electron-nuclear dynamics, an expanded discussion of classical two-body models of chemical reactions, including the Langevin model, additional material on quantum tunnelling and its implementation in Transition-State Theory, and a more thorough description of the Born and Onsager models for solvation.
This is a 2002 introduction to statistical mechanics, intended for advanced undergraduate or beginning graduate students.

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