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1、REVIEWpubs.acs.org/CRChallengesforDensityFunctionalTheoryAronJ.Cohen,*PaulaMori-Sanchez,*andWeitaoYang*DepartmentofChemistry,LensfieldRoad,UniversityofCambridge,Cambridge,CB21EW,UnitedKingdomDepartamentodeQuímica,UniversidadAutonomadeMadrid,28049Madrid,SpainDepartmentofC
2、hemistry,FrenchFamilyScienceCenter,DukeUniversity,Durham,NorthCarolina,27708,UnitedStatesCONTENTS3.1.AdiabaticConnection3001.Introduction2893.2.MethodsforMinimizingEnergyFunctionals3001.1.WhatAretheChallengesforDensityFunctional3.3.KohnShamandGeneralizedKohnShamTheory?2
3、91Eigenvalues3021.1.1.Challenge1:ToDevelopaFunctionalThat3.3.1.Janak’sTheorem302PerformsUniformlyBetterThanB3LYP2914.InsightintoLargeSystematicErrorsofFunctionals303+1.1.2.Challenge2:TheNeedToImprovethe4.1.StretchedH2andDelocalizationError303DescriptionofReactionBarriersa
4、nd4.1.1.Self-Interaction303Dispersion/vanderWaalsInteractions2914.1.2.Many-ElectronSelf-InteractionError3031.1.3.Challenge3:ToUnderstandthe4.1.3.FractionalCharges304SignificanceofE[F]vsE[{ϕi,ɛi}],OEP,4.1.4.ChemicalPotentialandPhysicalMeaningandBeyond292oftheFrontierKSandGK
5、SEigenvalues3051.1.4.Challenge4:DelocalizationErrorand4.1.5.FractionalOccupationsvsEnsemble307StaticCorrelationError2924.1.6.DelocalizationError3081.1.5.Challenge5:TheEnergyofTwoProtons4.2.StretchedH2andStaticCorrelationError308SeparatedbyInfinitywithOneandTwo4.2.1.StaticC
6、orrelationandDegeneracies309Electrons:StrongCorrelation2924.2.2.FractionalSpins3092.TheEntranceofDFTintoChemistry2924.3.CominginfromInfinity3102.1.ExchangeCorrelationFunctionals2925.StrongCorrelation310+2.1.1.LDA2925.1.ErrorsforH2andH2attheSameTime3112.1.2.GGA2935.2.Fract
7、ionalChargesandFractionalSpins3122.1.3.Meta-GGA2935.3.DerivativeDiscontinuityandMottInsulators3132.1.4.HybridFunctionals2935.4.IntegerNatureofElectronsandtheRightForm2.1.5.RecentDevelopmentsinforExc314Functionals2945.5.ContrastbetweenDFTandAbInitioQuantum2.2.Performancewi
8、thRespecttoChemistry315Chemistry2966.Conclusions315AuthorInformation3152.2.1.ThermochemicalDataS
