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1、HomeSearchCollectionsJournalsAboutContactusMyIOPscienceHighlyconvergentschemesforthecalculationofbulkandsurfaceGreenfunctionsThisarticlehasbeendownloadedfromIOPscience.Pleasescrolldowntoseethefulltextarticle.1985J.Phys.F:Met.Phys.15851(http://iopscience.iop.org/0305-4608/15/4/009)Viewthet
2、ableofcontentsforthisissue,orgotothejournalhomepageformoreDownloaddetails:IPAddress:211.142.247.90Thearticlewasdownloadedon23/09/2012at02:30Pleasenotethattermsandconditionsapply.I.Phys.F:Met.Phys.15(1985)851-858.PrintedinGreatBritainHighlyconvergentschemesforthecalculationofbulkandsurface
3、GreenfunctionsMPLopezSancho,JMLopezSanchoandJRubioInstitutodeFisicadeMateriales,CSIC,Serrano144,28006Madrid,SpainReceivedIOAugust1984,infinalform19October1984Abstract.Thesurfaceandbulkdensitiesofstatesofasoliddescribedbythestackingofprincipallayersareobtainedbymeansofaniterativeprocedurew
4、hichallows(i)theinclusionof2”layersafterniterations,(ii)thesimultaneouscalculationoftheGreenfunctionsforboththe‘right’and‘left’surfacesaswellasforthebulk(orcentral)principallayer,and(iii)theuseofimaginarypartsqassmallasonewishesintheenergywithoutanylargeincreaseincomputingtime,sothattheli
5、mitq-0canreallybeobtained.Asaby-productweobtain(i)the‘right’and‘left’transfermatricesofthe‘effectivefield’orcontinuousfractionapproachand(ii)afactorisationtheoremwhichrelatestheGreenfunctionsofbothsurfacestotheGreenfunctionsofthebulkandthefreemetalatom.1.IntroductionRecentlyalargenumberof
6、papershaveappearedwheredifferentkindsofGreenfunctionsarecalculatedbyoneoftheseveraliterativemethodsavailable(CyrotLackmann1970,Haydocketa11972,Anishchiketa11976,MeleandJoannopoulos1978).Oneofthemostpopularisthe‘effectivefield’ortransfermatrixapproach(FalicovandYndurain1975,LeeandJoannopou
7、los1981a,b).Mostofthemhaveincommonarelativelyslowconvergence,particularlynearsingularities(Dyeta11979,LeeandJoannopoulos1981a,b).Thisproblemhasbeentoucheduponintworecentpublications(Guineaetaf1983,LopezSanchoeta11984)whichproposeiterativeschemesquickerthantheusualon
