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1、EngineeringMaterialsandProcessesSeriesEditorProfessorBrianDerby,ProfessorofMaterialsScienceManchesterMaterialsScienceCentre,GrosvenorStreet,Manchester,M17HS,UKOthertitlespublishedinthisseries:FusionBondingofPolymerCompositesC.AgeorgesandL.YeCompositeMaterialsD.D.L.ChungTitaniumG.LütjeringandJ
2、.C.WilliamsCorrosionofMetalsH.KaescheCorrosionandProtectionE.BardalIntelligentMacromoleculesforSmartDevicesL.DaiMicrostructureofSteelsandCastIronsM.Durand-CharrePhaseDiagramsandHeterogeneousEquilibriaB.Predel,M.HochandM.PoolComputationalMechanicsofCompositeMaterialsM.KamińskiGalliumNitridePro
3、cessingforElectronics,SensorsandSpintronicsS.J.Pearton,C.R.AbernathyandF.RenMaterialsforInformationTechnologyE.Zschech,C.WhelanandT.MikolajickFuelCellTechnologyN.SammesCasting:AnAnalyticalApproachAlexandreReikherandMichaelR.BarkhudarovLeventeVitosComputationalQuantumMechanicsforMaterialsEngin
4、eersTheEMTOMethodandApplications123LeventeVitos,ProfessorAppliedMaterialsPhysicsDepartmentofMaterialsScienceandEngineeringRoyalInstituteofTechnologyBrinellvägen23SE-10044StockholmSwedenBritishLibraryCataloguinginPublicationDataVitos,LeventeComputationalquantummechanicsformaterialsengineers:th
5、eEMTOmethodandapplications.-(Engineeringmaterialsandprocesses)1.Densityfunctionals2.Electronicstructure-MathematicalmodelsI.Title530.1'2ISBN-13:9781846289507LibraryofCongressControlNumber:2007929990EngineeringMaterialsandProcessesISSN1619-0181ISBN:978-1-84628-950-7e-ISBN:978-1-84628-951-4Prin
6、tedonacid-freepaper©Springer-VerlagLondonLimited2007Apartfromanyfairdealingforthepurposesofresearchorprivatestudy,orcriticismorreview,aspermittedundertheCopyright,DesignsandPatentsAct1988,thispublicationmayonlyberepro-duced,storedortransmitted,inanyformorbyanymeans,withthepriorpermissioninwri
7、tingofthepublishers,orinthecaseofreprographicreproductioninaccordancewiththetermsoflicencesissuedbytheCopyrightLicensingAgency.Enquiriesconcerningreproductionoutsidethosetermsshouldbesenttothepublishers.Theuseofregisterednames,trademarks,etc.
