资源描述：
《263-Quantum Monte Carlo and Related Approaches》由会员上传分享，免费在线阅读，更多相关内容在学术论文-天天文库。
1、REVIEWpubs.acs.org/CRQuantumMonteCarloandRelatedApproaches†,§†,†,‡BrianM.Austin,DmitryYu.Zubarev,andWilliamA.Lester,Jr.*†KennethS.PitzerCenterforTheoreticalChemistry,DepartmentofChemistry,UniversityofCaliforniaatBerkeley,Berkeley,California94720,UnitedStates‡ChemicalSciencesDivisi
2、on,LawrenceBerkeleyNationalLaboratory,Berkeley,California94720,UnitedStatesCONTENTS5.ParallelizationandHardwareAcceleration2755.1.AdvancesinAlgorithmsandSoftware2761.Introduction2636.Applications2761.1.ScopeoftheReview2646.1.Ground-StateSystems2762.QuantumMonteCarloApproaches2646.
3、1.1.Atoms2772.1.VariationalMonteCarlo2646.1.2.Molecules2772.2.Fixed-NodeDiffusionMonteCarlo(FNDMC)2656.1.3.WeaklyBoundSystems2792.2.1.Diffusion2656.1.4.SolventEffects:QMC/MDandEmbedding2.2.2.Branching265Methods2802.2.3.Short-TimeApproximation2656.1.5.PropertiesOtherThantheEnergy2802.
4、2.4.TrialFunctionsandDMC2666.2.Excited-StateProperties2812.2.5.Fixed-NodeApproximation2666.3.GeneralTheory2822.3.Self-HealingDiffusionMonteCarlo2677.Conclusion2822.4.AuxiliaryFieldQuantumMonteCarlo2678.Outlook2832.5.ReptationQuantumMonteCarlo267AuthorInformation2832.6.FullCIQuantum
5、MonteCarlo268Biographies2832.7.Time-DependentQuantumMonteCarlo268Acknowledgment2843.TrialElectronicWaveFunctions268References2843.1.AntisymmetricWaveFunctions2683.1.1.OrbitalParameterization2683.1.2.HartreeFockWaveFunctions2691.INTRODUCTION3.1.3.ConfigurationInteractionWaveFunctio
6、ns269Asthenameimplies,MonteCarlo(MC)methodsemployrandomnumberstosolveproblems.Therangeofproblemsthat3.1.4.Valence-BondWaveFunctions269maybetreatedbyMCissubstantial;theseincludesimulationof3.1.5.PairingWaveFunctions269physicalprocesses,evaluationofmultidimensionalintegrals,3.1.6.Pe
7、rfectPairingWaveFunctions270solutionofintegralandlinearoperatorequations,andapplications3.2.BackflowTransformedWaveFunctions270instatisticalmechanics.AllofthesefunctionsofMCcanbeapplied3.3.JastrowWaveFunctions270tothetreatmentofproblemsarisinginquantummechanics,and3.3.1.ElectronNu
8、cleusCorrelationtheintersectionof
