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1、TDDFTfrommoleculestosolids:theroleoflong-rangeinteractionsFrancescoSottile,1FabienBruneval,1A.G.Marinopoulos,1LouiseDash,1SilvanaBotti,1ValerioOlevano,1NathalieVast,1AngelRubio,1,2andLuciaReining11)LaboratoiredesSolidesIrradi´es,CNRS-CEA,EcolePolytechniqueF–91128Palaiseau,France
2、´2)DepartamentodeF´ısicadeMateriales,FacultaddeCienciasQu´ımicas,UniversidaddelPaisVasco,CentroMixtoCSIC-UPV/EHUandDonostiaInternationalPhysicsCenter.E–20018SanSebasti´an/Donostia,BasqueCountry,Spain(Dated:August1,2004)AbstractClassicalHartreeeffectscontributetoasubstantialdegree
3、tothesuccessoftime-dependentden-sityfunctionaltheory,especiallyinfinitesystems.Moreover,exchange-correlationcontributionshaveanasymptoticCoulombtailsimilartotheHartreeterm,andturnouttobecrucialinde-scribingresponsepropertiesofsolids.Inthiswork,weanalyzeindetailtheroleofthelong-ra
4、ngepartoftheCoulombpotentialinthedielectricresponseoffiniteandinfinitesystems,andelu-cidateitsimportanceindistinguishingbetweenopticalandelectronenergylossspectra(inthelongwavelengthlimitq→0).Weillustratenumericallyandanalyticallyhowtheimaginarypartofthedielectricfunctionandthelos
5、sfunctioncoincideforfinitesystems,andhowtheystarttoshowdifferencesasthedistancebetweenobjectsinaninfinitearrayisdecreased(whichsimulatestheformationofasolid).Wediscusscalculationsforthemodelcaseofasetofinteractingandnon-interactingberylliumatoms,aswellasforvariousrealisticsystems,r
6、angingfrommoleculestosolids,andforcomplexsystems,suchassuperlattices,nanotubes,nanowiresandnanoclusters.1I.INTRODUCTIONForthepastdecadeswehavewitnessedasteadyincreaseoftheuseofdensityfunctionaltheory[1](DFT).Thisholdsnotonlyforextendedandrelativelyhomogeneoussystems,forwhichthei
7、nitial,simplestapproximationslikethelocaldensityapproximation(LDA)wereoriginallydesigned.DFTistodayalsowidelyandsuccessfullyusedtocalculategroundstatepropertiesofinhomogeneoussystemsandfinitestructures,likeatomsormolecules,evenmaintainingtheapproximationsonarelativelysimplelevel.
8、Concerningelectronicexcita-tions,thesituationha
