Molecular dynamics with quantum statistics time correlation functions and weakly bound nano-clusters

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1、TheorChemAcc(2006)116:274280DOI10.1007/s00214-005-0065-1REGULARARTICLEPierre-NicholasRoyMoleculardynamicswithquantumstatistics:timecorrelationfunctionsandweaklyboundnano-clustersReceived:11April2005/Accepted:26October2005/Publishedonline:17December2005©Springer

2、-Verlag2005AbstractAnaccountofrecentdevelopmentsinthestudyhavebeendiscussedtotackledifficultieswithchosenillus-ofmoleculardynamicswiththeinclusionofquantumex-trativeapplicationstodopeheliumclusters.changeeffectsispresented.Approachesforquantumdynam-icalcalculati

3、onsarereviewedandthedeterminationoftime1.1Motivation:quantumclustersanddropletscorrelationfunctionsisaspecialpointoffocus.ItisshownthattheexactbasissettechniquescanbeusedtoperformTime-correlationfunctionsareparticularlyinterestinginthehighlyaccuratecalculations

4、butarerestrictedtorelativelycontextofthedynamicsofquantumclustersanddropletssmallsystemssincecomputationalcostscalesexponentiallysincetheycanbeusedtoexplainthebehaviourofspectro-withsystemsize.Alternateformulationscanbeintroducedscopicparameters.Adramaticexampl

5、eisthespectroscopictocircumventthisproblem,andsemi-classicalinitialvalueobservationoffreemolecularrotationinadopedheliumrepresentationandFeynmanpathcentroidapproachesarenanodropletanditwasproposedthatthisphenomenonwasaconsidered.Itisthenshowedthatfromapractical

6、pointofmicroscopicmanifestationofsuperfluidity[68].Theeffec-view,forcomplexbosonicsystemssuchasdopedheliumtivemomentofinertiaoftherotatingdopantappearstobeclusters,QuantumMonteCarlotechniquescancurrentlyberenormalizedintheseexperimentsandthis,inturn,suggestsused

7、forthecalculationofquantitiesofexperimentalinterest.thatpartoftheheliumenvironmentcouldbedraggedbytheAperspectiveonfutureprospectsforthecalculationofrealrotatingmolecule.Thequestionsraisedbytheseexperimentstimecorrelationfunctionsofbosonicnano-scalesystemsishav

8、emotivatedagrowingnumberoftheoreticalinvestiga-presented.tions[912].Notethataquantitythatistypicallyusedtocharacterizerotationalspectraistherotationalconstant,B,KeywordsQuan