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Assessing the performance of ab initio methods on static (hyper)polarizability predictions for silicon clusters

Assessing the performance of ab initio methods on static (hyper)polarizability predictions for silicon clusters

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时间：2019-08-16

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1、PCCPAssessingtheperformanceofabinitiomethodsonstatic(hyper)polarizabilitypredictionsforsiliconclusters.Si4asatestcaseGeorgeMaroulis*yandClaudePouchan*LaboratoiredeChimieStructurale,UMR5624,Universite´dePauetdesPaysdel’Adour,F-64000Pau,FranceReceived5thFebruary2003,Ac

2、cepted28thMarch2003FirstpublishedasanAdvanceArticleontheweb15thApril2003Wehavecalculatedstaticelectricdipole(hyper)polarizabilitiesforasmallsiliconcluster,Si4.Themolecularpropertieshavebeenobtainedfromfinite-fieldrestricted-Hartree–Fock,Møller–Plessetperturbationtheory

3、,coupled-clusteranddensityfunctionaltheorycalculationsperformedwithcarefullydesignedbasissetsofgaussian-typefunctions.Alarge[8s6p5d2f]basissetisthoughttoprovidenear-Hartree–Fockqualityresults:a¼142.77andDa¼77.93e2a2E1forthemeanandtheanisotropyofthedipolepolarizabil

4、ityand0hg¼87.5103e4a4E3forthemeanhyperpolarizability.Electroncorrelationhasarathersmalleffectonabut0harelativelystrongoneonDaandg.OurbestvalueswereobtainedattheCCSD(T)leveloftheorywitha[5s4p3d1f]basisset:a¼140.35,Da¼83.78e2a2E1andg¼106.3103e4a4E3.Atthesamele

5、velof0h0htheorythedifferential(hyper)polarizabilityisa(Si)4a¼9.21e2a2E1andisg(Si)4g¼65.31034Si0h4Sie4a4E3.Toourknowledge,thisisthefirstcompletecalculationofthedipole(hyper)polarizabilityofthis0hclustertobereportedintheliterature.1.Introductionandtheorytional

6、strategiesfortheextensionofcalculationstolargersili-conclusters.TheopticalpropertiesofsemiconductorclustersarecurrentlyTheenergyofanunchargedmoleculeinaweak,staticaresearchsubjectofadvancedscientificandtechnological22homogeneouselectricfieldcanbeexpandedas1,2interest.T

7、heelectricpolarizabilityofsiliconclustersinpar-3–7EEðFÞ¼E0m0Fð1=2ÞaFFticularhavebeenextensivelystudiedbothexperimentallyaaaabab8–21andtheoretically.Mostoftheabovestudiesfocusontheð1=6ÞbabgFaFbFgð1=24ÞgabgdFaFbFgFdþ...dipolepolarizability.Littleisknownofthehyperp

8、olarizabilityð1Þ6ofsiliconclusters.Vijayalakshmietal.measurednonlinear0opticalpropertiesofsiliconnanoclustersbytheZ-scantechni-wher

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