Statistical Mechanics Theory And Molecular Simulation
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Statistical Mechanics Theory And Molecular Simulation
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Author : Mark E. Tuckerman
language : en
Publisher: Oxford University Press
Release Date : 2023-08-02
Statistical Mechanics Theory And Molecular Simulation written by Mark E. Tuckerman and has been published by Oxford University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-08-02 with Science categories.
Scientists are increasingly finding themselves engaged in research problems that cross the traditional disciplinary lines of physics, chemistry, biology, materials science, and engineering. Because of its broad scope, statistical mechanics is an essential tool for students and more experienced researchers planning to become active in such an interdisciplinary research environment. Powerful computational methods that are based in statistical mechanics allow complex systems to be studied at an unprecedented level of detail. This book synthesizes the underlying theory of statistical mechanics with the computational techniques and algorithms used to solve real-world problems and provides readers with a solid foundation in topics that reflect the modern landscape of statistical mechanics. Topics covered include detailed reviews of classical and quantum mechanics, in-depth discussions of the equilibrium ensembles and the use of molecular dynamics and Monte Carlo to sample classical and quantum ensemble distributions, Feynman path integrals, classical and quantum linear-response theory, nonequilibrium molecular dynamics, the Langevin and generalized Langevin equations, critical phenomena, techniques for free energy calculations, machine learning models, and the use of these models in statistical mechanics applications. The book is structured such that the theoretical underpinnings of each topic are covered side by side with computational methods used for practical implementation of the theoretical concepts.
Statistical Mechanics Theory And Molecular Simulation
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Author : Mark Tuckerman
language : en
Publisher: OUP Oxford
Release Date : 2010-02-11
Statistical Mechanics Theory And Molecular Simulation written by Mark Tuckerman and has been published by OUP Oxford this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-02-11 with Science categories.
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.
Statistical Mechanics Theory And Molecular Simulation
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Author : Mark Tuckerman
language : en
Publisher: Oxford University Press
Release Date : 2010-02-11
Statistical Mechanics Theory And Molecular Simulation written by Mark Tuckerman and has been published by Oxford University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-02-11 with Computers categories.
By uniting basic concepts in equilibrium and time-dependent statistical mechanics with modern computational techniques, the book provides a comprehensive view of how theory proceeds from concepts to model construction to practical algorithms.
Statistical Mechanics
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Author : Mark Edward Tuckerman
language : en
Publisher:
Release Date : 2010
Statistical Mechanics written by Mark Edward Tuckerman and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010 with Statistical mechanics categories.
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.
Understanding Molecular Simulation
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Author : Daan Frenkel
language : en
Publisher: Elsevier
Release Date : 2001-10-19
Understanding Molecular Simulation written by Daan Frenkel and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2001-10-19 with Science categories.
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.
Statistical Mechanics Of Nonequilibrium Liquids
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Author : Denis J. Evans
language : en
Publisher: ANU E Press
Release Date : 2007-08-01
Statistical Mechanics Of Nonequilibrium Liquids written by Denis J. Evans and has been published by ANU E Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-08-01 with Science categories.
"There is a symbiotic relationship between theoretical nonequilibrium statistical mechanics on the one hand and the theory and practice of computer simulation on the other. Sometimes, the initiative for progress has been with the pragmatic requirements of computer simulation and at other times, the initiative has been with the fundamental theory of nonequilibrium processes. This book summarises progress in this field up to 1990"--Publisher's description.
Statistical Mechanics
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Author : R. K. Pathria
language : en
Publisher: Elsevier
Release Date : 2016-06-30
Statistical Mechanics written by R. K. Pathria and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-06-30 with Technology & Engineering categories.
International Series in Natural Philosophy, Volume 45: Statistical Mechanics discusses topics relevant to explaining the physical properties of matter in bulk. The book is comprised of 13 chapters that primarily focus on the equilibrium states of physical systems. Chapter 1 discusses the statistical basis of thermodynamics, and Chapter 2 covers the elements of ensemble theory. Chapters 3 and 4 tackle the canonical and grand canonical ensemble. Chapter 5 deals with the formulation of quantum statistics, while Chapter 6 reviews the theory of simple gases. Chapters 7 and 8 discuss the ideal Bose and Fermi systems. The book also covers the cluster expansion, pseudopotential, and quantized field methods. The theory of phase transitions and fluctuations are then discussed. The text will be of great use to researchers who wants to utilize statistical mechanics in their work.
Molecular Simulations
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Author : Saman Alavi
language : en
Publisher: John Wiley & Sons
Release Date : 2020-06-29
Molecular Simulations written by Saman Alavi and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-06-29 with Technology & Engineering categories.
Provides hands-on knowledge enabling students of and researchers in chemistry, biology, and engineering to perform molecular simulations This book introduces the fundamentals of molecular simulations for a broad, practice-oriented audience and presents a thorough overview of the underlying concepts. It covers classical mechanics for many-molecule systems as well as force-field models in classical molecular dynamics; introduces probability concepts and statistical mechanics; and analyzes numerous simulation methods, techniques, and applications. Molecular Simulations: Fundamentals and Practice starts by covering Newton's equations, which form the basis of classical mechanics, then continues on to force-field methods for modelling potential energy surfaces. It gives an account of probability concepts before subsequently introducing readers to statistical and quantum mechanics. In addition to Monte-Carlo methods, which are based on random sampling, the core of the book covers molecular dynamics simulations in detail and shows how to derive critical physical parameters. It finishes by presenting advanced techniques, and gives invaluable advice on how to set up simulations for a diverse range of applications. -Addresses the current need of students of and researchers in chemistry, biology, and engineering to understand and perform their own molecular simulations -Covers the nitty-gritty ? from Newton's equations and classical mechanics over force-field methods, potential energy surfaces, and probability concepts to statistical and quantum mechanics -Introduces physical, chemical, and mathematical background knowledge in direct relation with simulation practice -Highlights deterministic approaches and random sampling (eg: molecular dynamics versus Monte-Carlo methods) -Contains advanced techniques and practical advice for setting up different simulations to prepare readers entering this exciting field Molecular Simulations: Fundamentals and Practice is an excellent book benefitting chemist, biologists, engineers as well as materials scientists and those involved in biotechnology.
Statistical Mechanics In A Nutshell
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Author : Luca Peliti
language : en
Publisher: Princeton University Press
Release Date : 2011-08-08
Statistical Mechanics In A Nutshell written by Luca Peliti and has been published by Princeton University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-08-08 with Science categories.
A concise introduction to statistical mechanics Statistical mechanics is one of the most exciting areas of physics today, and it also has applications to subjects as diverse as economics, social behavior, algorithmic theory, and evolutionary biology. Statistical Mechanics in a Nutshell offers the most concise, self-contained introduction to this rapidly developing field. Requiring only a background in elementary calculus and elementary mechanics, this book starts with the basics, introduces the most important developments in classical statistical mechanics over the last thirty years, and guides readers to the very threshold of today's cutting-edge research. Statistical Mechanics in a Nutshell zeroes in on the most relevant and promising advances in the field, including the theory of phase transitions, generalized Brownian motion and stochastic dynamics, the methods underlying Monte Carlo simulations, complex systems—and much, much more. The essential resource on the subject, this book is the most up-to-date and accessible introduction available for graduate students and advanced undergraduates seeking a succinct primer on the core ideas of statistical mechanics. Provides the most concise, self-contained introduction to statistical mechanics Focuses on the most promising advances, not complicated calculations Requires only elementary calculus and elementary mechanics Guides readers from the basics to the threshold of modern research Highlights the broad scope of applications of statistical mechanics
Computational Statistical Mechanics
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Author : W.G. Hoover
language : en
Publisher: Elsevier Science & Technology
Release Date : 1991-03-11
Computational Statistical Mechanics written by W.G. Hoover and has been published by Elsevier Science & Technology this book supported file pdf, txt, epub, kindle and other format this book has been release on 1991-03-11 with Mathematics categories.
Computational Statistical Mechanics describes the use of fast computers to simulate the equilibrium and nonequilibrium properties of gases, liquids, and solids at, and away from equilibrium. The underlying theory is developed from basic principles and illustrated by applying it to the simplest possible examples. Thermodynamics, based on the ideal gas thermometer, is related to Gibb's statistical mechanics through the use of Nosé-Hoover heat reservoirs. These reservoirs use integral feedback to control temperature. The same approach is carried through to the simulation and analysis of nonequilibrium mass, momentum, and energy flows. Such a unified approach makes possible consistent mechanical definitions of temperature, stress, and heat flux which lead to a microscopic demonstration of the Second Law of Thermodynamics directly from mechanics. The intimate connection linking Lyapunov-unstable microscopic motions to macroscopic dissipative flows through multifractal phase-space structures is illustrated with many examples from the recent literature. The book is well-suited for undergraduate courses in advanced thermodynamics, statistical mechanic and transport theory, and graduate courses in physics and chemistry.