基本信息·出版社：Academic Press ·页码：600 页 ·出版日期：2001年10月 ·ISBN：0122673514 ·条形码：9780122673511 ·装帧：精装 ·正文语种：英语 ...
| 商家名称 |
信用等级 |
购买信息 |
订购本书 |
|
|
 |
Understanding Molecular Simulation |
 |
|
|
Understanding Molecular Simulation |
|
基本信息·出版社：Academic Press
·页码：600 页
·出版日期：2001年10月
·ISBN：0122673514
·条形码：9780122673511
·装帧：精装
·正文语种：英语
·丛书名：Computational Science Series, Vol 1
·外文书名：分子模拟导论 (计算科学系列, 第1卷)
内容简介 在线阅读本书
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.
作者简介 Daan Frenkel is based at the FOM Institute for Atomic and Molecular Physics and at the Department of Chemistry, University of Amsterdam. His research has three central themes: prediction of phase behavior of complex liquids, modeling the (hydro) dynamics of colloids and microporous structures, and predicting the rate of activated processes. He was awarded the prestigious Spinoza Prize from the Dutch Research Council in 2000.
Berend Smit is Professor at the Department of Chemical Engineering of the Faculty of Science, University of Amsterdam. His research focuses on novel Monte Carlo simulations. Smit applies this technique to problems that are of technological importance, particularly those of interest in Chemical Engineering.
编辑推荐 Review
"... this book brilliantly lays down the scientific foundations of the simulational approach ..." Prof. Kurt Binder in Physics World, 1997 "... a treasure. The book is a marvellous mix of just enough formalism with an informal and readable style, sufficient detail to understand methodological advances, appropriate mathematics ..." Prof. Mark A. Ratner in Physics Today, 1997
"... this book brilliantly lays down the scientific foundations of the simulational approach ..." Prof. Kurt Binder in Physics World, 1997
"... a treasure. The book is a marvellous mix of just enough formalism with an informal and readable style, sufficient detail to understand methodological advances, appropriate mathematics ..." Prof. Mark A. Ratner in Physics Today, 1997 -- Review
Review
"... this book brilliantly lays down the scientific foundations of the simulational approach ..." Prof. Kurt Binder in Physics World, 1997
"... a treasure. The book is a marvellous mix of just enough formalism with an informal and readable style, sufficient detail to understand methodological advances, appropriate mathematics ..." Prof. Mark A. Ratner in Physics Today, 1997
