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1、密度泛函理論-DensityFunctionalTheory,DFTN個(gè)電子~3N維3N個(gè)電子的密度~3維JohnPopleSirJohnAnthonyPople,KBE,FRS,(October31,1925–March15,2004)wasaNobel-Prizewinningtheoreticalchemist.BorninBurnham-on-Sea,Somerset,England,heattendedBristolGrammarSchool.HewonascholarshiptoTrinityColleg
2、e,Cambridgein1943.HereceivedhisB.A.in1946.Between1945and1947heworkedattheBristolAeroplaneCompany.HethenreturnedtoCambridgeUniversityandwasawardedhisdoctoratedegreeinmathematicsin1951.HemovedtotheUnitedStatesofAmericain1964,wherehelivedtherestofhislife,thoughher
3、etainedBritishcitizenship.Popleconsideredhimselfmoreofamathematicianthanachemist,buttheoreticalchemistsconsiderhimoneofthemostimportantoftheirnumber.Majorscientificcontributions1Statisticalmechanicsofwater2Nuclearmagneticresonance3Semi-empiricaltheory4Abinitioe
4、lectronicstructuretheorySemi-empiricaltheoryHemademajorcontributionstothetheoryofapproximatemolecularorbital(MO)calculations,startingwithoneidenticaltotheonedevelopedbyRudolphPariserandRobertG.Parronpielectronsystems,andnowcalledthePariser-Parr-Poplemethod.[7]S
5、ubsequently,hedevelopedthemethodsofCompleteNeglectofDifferentialOverlap(CNDO)(in1965)andIntermediateNeglectofDifferentialOverlap(INDO)forapproximateMOcalculationsonthree-dimensionalmolecules,andotherdevelopmentsincomputationalchemistry.Hecoauthoredabookonthesem
6、ethodswithDavidBeveridge.[8][edit]AbinitioelectronicstructuretheoryHepioneeredthedevelopmentofmoresophisticatedcomputationalmethods,calledabinitioquantumchemistrymethods,thatusebasissetsofeitherSlatertypeorbitalsorGaussianorbitalstomodelthewavefunction.Whileint
7、heearlydaysthesecalculationswereextremelyexpensivetoperform,theadventofhighspeedmicroprocessorshasmadethemmuchmorefeasibletoday.Hewasinstrumentalinthedevelopmentofoneofthemostwidelyusedcomputationalchemistrypackages,theGaussiansuiteofprograms,includingcoauthors
8、hipofthefirstversion,Gaussian70.[9]Oneofhismostimportantoriginalcontributionsistheconceptofamodelchemistrywherebyamethodisrigorouslyevaluatedacrossarangeofmolecules.[4][10]H
