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Rejection Enhanced Off Lattice Kinetic Monte Carlo
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Book Synopsis Understanding Molecular Simulation by : Daan Frenkel
Download or read book Understanding Molecular Simulation written by Daan Frenkel and published by Elsevier. This book was released on 2023-07-13 with total page 868 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Book Synopsis Physics of Surface, Interface and Cluster Catalysis by : Hideaki Kasai
Download or read book Physics of Surface, Interface and Cluster Catalysis written by Hideaki Kasai and published by . This book was released on 2016 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Physics of Surface, Interface and Cluster Catalysis reviews the fundamental physics of catalysis from simple surface models through to complex cluster and catalytic structures. It is the first book to provide a coherent collection of the physics of catalysis, and shows how physics has provided and continues to provide clarity and insight into many complex catalysis problems, reviewing both recent developments and prospects for future developments in the field.
Book Synopsis A Guide to Monte Carlo Simulations in Statistical Physics by : David P. Landau
Download or read book A Guide to Monte Carlo Simulations in Statistical Physics written by David P. Landau and published by Cambridge University Press. This book was released on 2000-08-17 with total page 402 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book describes all aspects of Monte Carlo simulation of complex physical systems encountered in condensed-matter physics and statistical mechanics, as well as in related fields, such as polymer science and lattice gauge theory. The authors give a succinct overview of simple sampling methods and develop the importance sampling method. In addition they introduce quantum Monte Carlo methods, aspects of simulations of growth phenomena and other systems far from equilibrium, and the Monte Carlo Renormalization Group approach to critical phenomena. The book includes many applications, examples, and current references, and exercises to help the reader.
Book Synopsis Annual Reports in Computational Chemistry by : Ralph A. Wheeler
Download or read book Annual Reports in Computational Chemistry written by Ralph A. Wheeler and published by Elsevier. This book was released on 2009-09-03 with total page 211 pages. Available in PDF, EPUB and Kindle. Book excerpt: Annual Reports in Computational Chemistry is a new periodical providing timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Each volume is organized into (thematic) sections with contributions written by experts. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Annual Reports in Computational Chemistry is a "must" for researchers and students wishing to stay up-to-date on current developments in computational chemistry.* Broad coverage of computational chemistry and up-to-date information * Topics covered include bioinformatics, drug discovery, protein NMR, simulation methodologies, and applications in academic and industrial settings * Each chapter reviews the most recent literature on a specific topic of interest to computational chemists
Book Synopsis Theory and Applications of Monte Carlo Simulations by : Victor Chan
Download or read book Theory and Applications of Monte Carlo Simulations written by Victor Chan and published by . This book was released on 2013 with total page 286 pages. Available in PDF, EPUB and Kindle. Book excerpt: The purpose of this book is to introduce researchers and practitioners to recent advances and applications of Monte Carlo Simulation (MCS). Random sampling is the key of the MCS technique. The 11 chapters of this book collectively illustrates how such a sampling technique is exploited to solve difficult problems or analyze complex systems in various engineering and science domains. Issues related to the use of MCS including goodness-of-fit, uncertainty evaluation, variance reduction, optimization, and statistical estimation are discussed and examples of solutions are given. Novel applications of MCS are demonstrated in financial systems modeling, estimation of transition behavior of organic molecules, chemical reaction, particle diffusion, kinetic simulation of biophysics and biological data, and healthcare practices. To enlarge the accessibility of this book, both field-specific background materials and field-specific usages of MCS are introduced in most chapters. The aim of this book is to unify knowledge of MCS from different fields to facilitate research and new applications of MCS.
Book Synopsis Statistical Mechanics by : Bruce Berne
Download or read book Statistical Mechanics written by Bruce Berne and published by Springer. This book was released on 2012-05-06 with total page 242 pages. Available in PDF, EPUB and Kindle. Book excerpt: The last decade has been marked by a rapid growth in statistical mechanics, especially in connection with the physics and chemistry of the fluid state. Our understanding in these areas has been considerably advanced and enriched by the discovery of new techniques and the sharpening of old techniques, ranging all the way from computer simulation to mode-mode coupling theories. Statistical mechanics brings together under one roof a broad spectrum of mathematical techniques. The aim of these volumes is to provide a didactic treatment of those techniques that are most useful for the study of problems of current interest to theoretical chemists. The emphasis throughout is on the techniques themselves and not on reviewing the enormous literature in statistical mechanics. Each author was charged with the following task. Given N pages, (a) pose the problem, (b) present those aspects of the particular technique that clearly illustrate its internal workings, (c) apply the technique to the solution of several illustrative examples, and (d) write the chapter so that it will enable the reader to approach key citations to the literature intelligently. These volumes are designed for graduate students and research workers in statistical mechanics. Nevertheless, because of the range of techniques and their general utility, they should be useful in other areas as well.
Book Synopsis Lattice Gauge Theories: An Introduction by : Heinz J Rothe
Download or read book Lattice Gauge Theories: An Introduction written by Heinz J Rothe and published by World Scientific. This book was released on 1992-01-29 with total page 397 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book introduces a large number of topics in lattice gauge theories, including analytical as well as numerical methods. It provides young physicists with the theoretical background and basic computational tools in order to be able to follow the extensive literature on the subject, and to carry out research on their own. Whenever possible, the basic ideas and technical inputs are demonstrated in simple examples, so as to avoid diverting the readers' attention from the main line of thought. Sufficient technical details are however given so that he can fill in the remaining details with the help of the cited literature without too much effort.This volume is designed for graduate students in theoretical elementary particle physics or statistical mechanics with a basic knowledge in Quantum Field Theory.
Book Synopsis Very Large Scale Computation in the 21st Century by : Jill P. Mesirov
Download or read book Very Large Scale Computation in the 21st Century written by Jill P. Mesirov and published by SIAM. This book was released on 1991-01-01 with total page 360 pages. Available in PDF, EPUB and Kindle. Book excerpt: This text on very large scale computation in the 21st century covers such topics as: challenges in the natural sciences and physics; chemistry; fluid dynamics; astrophysics; biology; challenges in engineering; challenges in algorithm design; and challenges in system design.
Book Synopsis International Conference on Simulation of Semiconductor Processes and Devices by :
Download or read book International Conference on Simulation of Semiconductor Processes and Devices written by and published by . This book was released on 2003 with total page 356 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Lattice Gauge Theories And Monte Carlo Simulations by : Claudio Rebbi
Download or read book Lattice Gauge Theories And Monte Carlo Simulations written by Claudio Rebbi and published by World Scientific. This book was released on 1983-07-01 with total page 675 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume is the most up-to-date review on Lattice Gauge Theories and Monte Carlo Simulations. It consists of two parts. Part one is an introductory lecture on the lattice gauge theories in general, Monte Carlo techniques and on the results to date. Part two consists of important original papers in this field. These selected reprints involve the following: Lattice Gauge Theories, General Formalism and Expansion Techniques, Monte Carlo Simulations. Phase Structures, Observables in Pure Gauge Theories, Systems with Bosonic Matter Fields, Simulation of Systems with Fermions.
Book Synopsis Computational Welding Mechanics by : John A. Goldak
Download or read book Computational Welding Mechanics written by John A. Goldak and published by Springer Science & Business Media. This book was released on 2006-07-04 with total page 326 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Welding Mechanics (CWM) provides readers with a complete introduction to the principles and applications of computational welding including coverage of the methods engineers and designers are using in computational welding mechanics to predict distortion and residual stress in welded structures, thereby creating safer, more reliable and lower cost structures. Drawing upon years of practical experience and the study of computational welding mechanics the authors instruct the reader how to: - understand and interpret computer simulation and virtual welding techniques including an in depth analysis of heat flow during welding, microstructure evolution and distortion analysis and fracture of welded structures, - relate CWM to the processes of design, build, inspect, regulate, operate and maintain welded structures, - apply computational welding mechanics to industries such as ship building, natural gas and automobile manufacturing. Ideally suited for practicing engineers and engineering students, Computational Welding Mechanics is a must-have book for understanding welded structures and recent technological advances in welding, and it provides a unified summary of recent research results contributed by other researchers.
Book Synopsis Understanding Molecular Simulation by : Daan Frenkel
Download or read book Understanding Molecular Simulation written by Daan Frenkel and published by Elsevier. This book was released on 2001-10-19 with total page 661 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book SiGe and Ge written by David Louis Harame and published by The Electrochemical Society. This book was released on 2006 with total page 1280 pages. Available in PDF, EPUB and Kindle. Book excerpt: The second International SiGe & Ge: Materials, Processing, and Devices Symposium was part of the 2006 ECS conference held in Cancun, Mexico from October 29-Nov 3, 2006. This meeting provided a forum for reviewing and discussing all materials and device related aspects of SiGe & Ge. The hardcover edition includes a bonus CD-ROM containing the PDF of the entire issue.
Download or read book ICIAM 91 written by Robert E. O'Malley and published by SIAM. This book was released on 1992-01-01 with total page 424 pages. Available in PDF, EPUB and Kindle. Book excerpt: Proceedings -- Computer Arithmetic, Algebra, OOP.
Book Synopsis Adsorption and Diffusion by : Hellmut G. Karge
Download or read book Adsorption and Diffusion written by Hellmut G. Karge and published by Springer Science & Business Media. This book was released on 2008-06-17 with total page 411 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Molecular Sieves - Science and Technology" covers, in a comprehensive manner, the science and technology of zeolites and all related microporous and mesoporous materials. The contributions are grouped together topically in such a way that each volume deals with a specific sub-field. Volume 7 treats fundamentals and analyses of adsorption and diffusion in zeolites including single-file diffusion. Various methods of measuring adsorption and diffusion are described and discussed.
Book Synopsis Computational Statistical Physics by : Lucas Böttcher
Download or read book Computational Statistical Physics written by Lucas Böttcher and published by Cambridge University Press. This book was released on 2021-08-26 with total page 275 pages. Available in PDF, EPUB and Kindle. Book excerpt: Providing a detailed and pedagogical account of the rapidly-growing field of computational statistical physics, this book covers both the theoretical foundations of equilibrium and non-equilibrium statistical physics, and also modern, computational applications such as percolation, random walks, magnetic systems, machine learning dynamics, and spreading processes on complex networks. A detailed discussion of molecular dynamics simulations is also included, a topic of great importance in biophysics and physical chemistry. The accessible and self-contained approach adopted by the authors makes this book suitable for teaching courses at graduate level, and numerous worked examples and end of chapter problems allow students to test their progress and understanding.
Book Synopsis Simulation Methods for Polymers by : Michael Kotelyanskii
Download or read book Simulation Methods for Polymers written by Michael Kotelyanskii and published by CRC Press. This book was released on 2004-03-01 with total page 572 pages. Available in PDF, EPUB and Kindle. Book excerpt:
