分子模拟入门 （第2版） 【正版】 下载 pdf 百度网盘 epub 免费 2025 电子书 mobi 在线

《分子模拟入门(第2版)》由世界图书出版公司出版 。

PrefacetotheSecondEdition

Preface

ListofSymbols

Introduction

PartBasics

2StatisticalMechanics

2.EntropyandTemperature

2.2ClassicalStatisticalMechanics

2.2.Ergodicity

2.3QuestionsandExercises

3MonteCarloSimulations

3.TheMonteCarloMethod

3..ImportanceSampling

3..2TheMetropolisMethod

3.2ABasicMonteCarloAlgorithm

3.2.TheAlgorithm

3.2.2TechnicalDetails

3.2.3DetailedBalanceversusBalance

3.3TrialMoves

3.3.TranslationalMoves

3.3.2OrientationalMoves

3.4Applications

3.5QuestionsandExercises

4MolecularDynamicsSimulations

4.MolecularDynamics TheIdea

4.2MolecularDynamics AProgram

4.2.Initialization

4.2.2TheForceCalculation

4.2.3IntegratingtheEquationsofMotion

4.3EquationsofMotion

4.3.OtherAlgorithms

4.3.2Higher-OrderSchemes

4.3.3LiouviUeFormulationofTime-ReversibleAlgorithms

4.3.4LyapunovInstability

4.3.5OneMoreWaytoLookattheVerletAlgorithm

4.4ComputerExperiments

4.4.Diffusion

Daan Frenkel (born 1948, Amsterdam) is a Dutch computational physicist.

Frenkel has carried out the largest part of his research at the FOM institute AMOLF in Amsterdam where he has been employed since 1987. Professor Frenkel is one of the select foreign members of the British ´Royal Society´ and has been awarded the title of Rothschild Professor of the University of Cambridge. He is also a recipient of the Aneesur Rahman Prize of the American Physical Society which may be considered as the Nobel prize equivalent in computational physics. In 2001 he was awarded the Spinozapremie, also known as the ´Dutch Nobel prize´. Frenkel has co-authored ´Understanding Molecular Simulation´ which has grown into a handbook used worldwide by aspiring computational physicists. Currently he is a professor at the universities of Amsterdam, Utrecht, Beijing and Cambridge.

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This book is not a computer simulation cookbook . our aim is to explain the physics that is behind the " recipes " of molecular simulation of course , we also give the recipes themselves , because otherwise the book would be too abstract to be of much practical use . the scope of this book is necessarily limited : we do not aim to discuss all aspects of computer simulation . rather , we intend to give a unified presentation of those computational tools that are currently used to study the equilibrium properties and , in particular , the phase behavior of molecular and supramolecular substances . moreover , we intentionally restrict the discussion to simulations of classical many - body systems , even though some of the techniques mentioned can be applied to quantum systems as well . and ,...

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Whydidwewriteasecondedition？Aminorrevisionofthefirsteditionwouldhebeenadequatetocorrectthe（admittedlymany）typographicalmistakes.However-manyofthenicecommentsthatwereceivedfromstu-dentsandcolleaguesalike-endedwitharemarkofthetype unfortunately-youdontdiscusstopicx.

书籍介绍

《分子模拟入门(第2版)》由世界图书出版公司出版 。