分子模拟入门（第2版）

图书标准信息

• 作者 [荷兰]弗兰科尔 著
• 出版社 世界图书出版公司
• 出版时间 2010-08
• 版次 2
• ISBN 9787510023996
• 定价 69.00元
• 装帧 平装
• 开本 24开
• 纸张 胶版纸
• 页数 638页
• 正文语种 英语

【内容简介】

Whydidwewriteasecondedition？Aminorrevisionofthefirsteditionwouldhavebeenadequatetocorrectthe（admittedlymany）typographicalmistakes.However,manyofthenicecommentsthatwereceivedfromstu-dentsandcolleaguesalike,endedwitharemarkofthetype："unfortunately,youdontdiscusstopicx".

【目录】

PrefacetotheSecondEdition
Preface
ListofSymbols
1Introduction
Part1Basics
2StatisticalMechanics
2.1EntropyandTemperature
2.2ClassicalStatisticalMechanics
2.2.1Ergodicity
2.3QuestionsandExercises
3MonteCarloSimulations
3.1TheMonteCarloMethod
3.1.1ImportanceSampling
3.1.2TheMetropolisMethod
3.2ABasicMonteCarloAlgorithm
3.2.1TheAlgorithm
3.2.2TechnicalDetails
3.2.3DetailedBalanceversusBalance
3.3TrialMoves
3.3.1TranslationalMoves
3.3.2OrientationalMoves
3.4Applications
3.5QuestionsandExercises
4MolecularDynamicsSimulations
4.1MolecularDynamics：TheIdea
4.2MolecularDynamics：AProgram
4.2.1Initialization
4.2.2TheForceCalculation
4.2.3IntegratingtheEquationsofMotion
4.3EquationsofMotion
4.3.1OtherAlgorithms
4.3.2Higher-OrderSchemes
4.3.3LiouviUeFormulationofTime-ReversibleAlgorithms
4.3.4LyapunovInstability
4.3.5OneMoreWaytoLookattheVerletAlgorithm
4.4ComputerExperiments
4.4.1Diffusion
4.4.2Order-AlgorithmtoMeasureCorrelations
4.5SomeApplications
4.6QuestionsandExercises

Part2Ensembles
5MonteCarloSimulationsinVariousEnsembles
5.1GeneralApproach
5.2CanonicalEnsemble
5.2.1MonteCarloSimulations
5.2.2JustificationoftheAlgorithm
5.3MicrocanonicalMonteCarlo
5.4Isobaric-IsothermalEnsemble
5.4.1StatisticalMechanicalBasis
5.4.2MonteCarloSimulations
5.4.3Applications
5.5Isotension-IsothermalEnsemble
5.6Grand-CanonicalEnsemble
5.6.1StatisticalMechanicalBasis
5.6.2MonteCarloSimulations
5.6.3JustificationoftheAlgorithm
5.6.4Applications
5.7QuestionsandExercises
6MolecularDynamicsinVariousEnsembles
6.1MolecularDynamicsatConstantTemperature
6.1.1TheAndersenThermostat4
6.1.2NosHooverThermostat
……
Part3FreeEnergiesandPhaseEquilibria
Part4AdvancedTechniques
Part5Appendices