castep最全的资料 payne1

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1、TheCASTEPStoryMikePayneCavendishLaboratoryUniversityofCambridgemcp1@cam.ac.ukOutlineofTalk1.Thefoundationsofquantummechanics.2.Theunfulfilledpromise.3.Thenewdawn.i.Densityfunctionaltheory.ii.Totalenergycalculations.iii.Applications.4.NewCASTEP.i.TheDevelopersGroup.ii.Codestructure.iii.Linearrespo

2、nse.5.Moreapplications.Schrödinger(1926)TheFormulationofQuantumMechanics1()222E=p+p+p+Vxyz2mIntroducewavefunction,h∂ψ,replaceclassicalp→xcoordinatesbyquantumi∂xmechanicaloperators2222∂ψh⎛∂ψ∂ψ∂ψ⎞ih=−⎜++⎟+Vψ⎜222⎟∂t2m⎝∂x∂y∂z⎠ThisistheSchrödingerequation.TheGoalofFirstPrinciplesCalculationsAtomicNumb

3、ersSolvethequantummechanicalequationsfortheelectronsPredictphysicalandchemicalpropertiesofsystemsForthefirst50yearsofquantummechanics,virtuallyeverysolutionwasforsingleparticles.YETItwasclaimedthattheSchrödingerequationexplainedallofchemistry,biology,materialsscience,geology(andlowenergyphysics)!

4、!!!!PotentialEnergySurfacesFromJ.M.McBridge,“PotentialEnergySurfacesforStructureandDynamics”,YaleUniversity,2001:http://classes.yale.edu/chem125a/125/kinetics/PESEyring/potenergysurf.htmHeterostructureBandOffsetsElectricalPropertiesofModulation-DopedInAsQuantum-WellHeterostructuresPhDThesisRysJas

5、zekOctober1997InterdisciplinaryResearchCentreforSemiconductorMaterials,ImperialCollege,London.DensityFunctionalTheory1964Hohenberg-Kohntheorem-foundationofdensityfunctionaltheory.1965Kohn-Shamequations-practicalmethodforapplyingdensityfunctionaltheory.THEN(virtually)NOTHINGuntilDevelopmentofDFT/P

6、W/PSCalculations1981FirstDFT/PW/PScalculationsforatomisticsystems.1985Car-Parrinellomethod.1989Conjugategradientstechniques.1991Implementationonparallelcomputers.1992ChemistsbegintoadoptDFT-usefulGGAs.1996Residualminimisation,DIIS,densitymixing.1998NobelprizeforchemistryawardedtoWalterKohn.CASTEP

7、Capabilities1.Reallycandothewholeperiodictableandhundredsofatomsofanyspecies.2.Structuraloptimisation.3.Canperformsomesamplingofphasespace.4.Widerangeofscientificquestionscanbeaddressed.5.Easyaccesstothetechnology.Atom