訪(fǎng)問(wèn)教授訪(fǎng)問(wèn)報(bào)告表

訪(fǎng)問(wèn)教授訪(fǎng)問(wèn)報(bào)告表姓名：KimihikoHirao訪(fǎng)問(wèn)日期：民國(guó)93年11月20日至民國(guó)93年11月23日接待機(jī)構(gòu)：國(guó)立清華大學(xué)化學(xué)系接待人：游靜惠聯(lián)絡(luò)電話(huà)：03-5715131ext.3411訪(fǎng)問(wèn)經(jīng)過(guò)visitingscheduleNov.20arrivalatCKSairportintheafternoon,andattendingtheBanquetoftheAnnualMeetingofChineseChemicalSocietyNov.21attendingTheconferenceofTheoreticalandcomputationalChemistryinAnnualMeetingofChineseChemicalSocietyNov.22VisitingNationalTsingHuaUniversityandNationalTaiwanUniversityNov.23VisitingTaipeiaccompaniedbyDr.HayashiofNTU,departure.演講行程及概要seminarscheduleandshortabstractNov.21TheconferenceofTheoreticalandcomputationalChemistryinAnnualMeetingofChineseChemicalSocietyAnewhybridDFTfunctional:Accuratedescriptionofexcitedstates,charge-transferstates,andvanderWaalsinteractionsABSTRACTDensityfunctionaltheory(DFT)hasadvancedtooneofthemostpopulartheoreticalapproachestocalculatemolecularproperties.Thefirst-ordermolecularproperties(energies,geometries,frequencies,dipolemoments,etc)arewellpredictedbylocalGGAfunctionals.However,DFTfailstodescribeinducedorresponseproperties.Althoughthevalence-excitedstatescanbewelldescribedbytime-dependentDFT(TDDFT),TDDFTsignificantlyunderestimatestheRydbergandchargetransfer(CT)excitationenergies.Thecomputedoscillatorstrengthshavesubstantialerrors.AlsoDFTfailstodescribevanderWaalsinteractions.Thisfailurehasbeenattributedtothewronglong-rangebehaviorofthestandardexchange-correlationfunctionals.Recentlywehaveproposedalong-rangeexchangecorrectionschemeforGGAfunctional.Inthescheme,thetwo-electronoperator,,isseparatedintotheshort-rangeandlong-rangepartsbyusingthestandarderrorfunctionerfsuchthat,whereforcoordinatevectorsofelectrons,and,andisaparameterthatdeterminestheratiooftheseparts.Thelong-rangeexchangeinteractionisdescribedbytheHartree-Fockexchangeintegralandtheshort-rangepartisreplacedbytheGGAexchangefunctional.Thepresentlong-rangecorrectedfunctionalhasbeensuccessfullyappliedtothevariousmolecularproperties.ItremediestheunderestimationofRydbergexcitationenergiesandreproducesthecorrectasymptoticbehavioroftheCTexcitationenergies.ThevanderWaalsinteractionscanbedescribedaccuratelybythepresentschemewithcombiningAndersson’spotential.Nov.22TsingHuaUniversityArelativisticmoleculartheoryappliedtoheavy-elementchemistryABSTRACTItisnowwellknownthatrelativisticeffectsareimportantinthestudyofheavy-elementsystems.InsteadoftheSchr?dingerequation,onehastosolvetheDiracequation,whichinvolvesafour-componentHamiltonian.Recentlywehavedevelopedaveryefficientalgorithmoffour-componentDirac-Fockformalism.ThesolutionoftheDiracequation,however,stilldemandsseverecomputationaleffortsanditsapplicationtomoleculesiscurrentlylimitedtosmall-tomedium-sizesystems.Insteadofexplicitlysolvingthefullfour-componentrelativisticDiracequation,severaltwo-componenttreatmentshavebeenproposedbasedontheFoldy-Wouthuysentransformationorthemethodofeliminationofsmallcomponents.Wehavedevelopedtwo-componentRESCtheoryandthehigherorderDouglas-Krollapproximation.Therelativistickinematicsoftheelectronsleadstomarkedlycontractedsorbitalsandtoacertainextentcontractedporbitals,whileorbitalswithhigherangularmomentumareexpandedcomparedwiththeirnonrelativisticcounterparts.Foraccuraterelativisticcalculationsthebasissetsarealsorequired,whichareappropriatefortheincorporationoftherelativisticeffects.HighlyaccuraterelativisticGaussianbasissetshavebeendevelopedforthe103elementsfromH(Z=1)toLr(Z=103).Theserecentadvancesintherelativisticmoleculartheoryarereviewed.InstituteofAtomicandMolecularScienceAnewhybridDFTfunctional:Accuratedescriptionofexcitedstates,charge-transferstates,andvanderWaalsinteractions重要收獲及心得majorremarksItwasveryniceformetoparticipateintheAnnualMeetingofChineseChemicalSocietyandtomeetmanyactiveandexcellenttheoreticalandcomputationalchemistsinTaiwan.IenjoyedscientificdiscussionswithProfessorsChin-HuiYu,ShengHsienLin,JimJr-MinLin,Dr.MichitoshiHayashi,etal.IhopethatmyvisitwillbeastartingpointtoestablishalongstandingcollaborationsbetweenTaiwana