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DFT--a birds eye view of density functional theory.pdf

DFT--a birds eye view of density functional theory.pdf

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时间：2019-03-12

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1、1318BrazilianJournalofPhysics,vol.36,no.4A,December,2006ABird’s-EyeViewofDensity-FunctionalTheoryKlausCapelleDepartamentodeF´ısicaeInformatica,InstitutodeF´´ısicadeSaoCarlos,˜UniversidadedeSaoPaulo,CaixaPostal369,S˜aoCarlos,13560-970SP,Brazil˜Receivedon4October,2006Thispaperistheout

2、growthoflecturestheauthorgaveatthePhysicsInstituteandtheChemistryInstituteoftheUniversityofSaoPauloatS˜aoCarlos,Brazil,andattheVIII’thSummerSchoolonElectronicStructure˜oftheBrazilianPhysicalSociety.Itisanattempttointroducedensity-functionaltheory(DFT)inalanguageaccessibleforstudents

3、enteringthefieldorresearchersfromotherfields.Itisnotmeanttobeascholarlyre-viewofDFT,butratheraninformalguidetoitsconceptualbasisandsomerecentdevelopmentsandadvances.TheHohenberg-KohntheoremandtheKohn-Shamequationsarediscussedinsomedetail.Approximateden-sityfunctionals,selectedaspectso

4、fapplicationsofDFT,andavarietyofextensionsofstandardDFTarealsodiscussed,albeitinlessdetail.Throughoutitisattemptedtoprovideabalancedtreatmentofaspectsthatarerelevantforchemistryandaspectsrelevantforphysics,butwithastrongbiastowardsconceptualfoundations.Thepaperisintendedtobereadbefo

5、re(orinparallelwith)oneofthemanyexcellentmoretechnicalreviewsavailableintheliterature.Keywords:Density-functionaltheory;Electronic-structuretheory;Electroncorrelation;Many-bodytheory;Local-densityapproximationI.PREFACEII.WHATISDENSITY-FUNCTIONALTHEORY?Thispaperistheoutgrowthoflectur

6、estheauthorgaveattheDensity-functionaltheoryisoneofthemostpopularandPhysicsInstituteandtheChemistryInstituteoftheUniversitysuccessfulquantummechanicalapproachestomatter.ItisofSaoPauloatS˜aoCarlos,Brazil,andattheVIII’thSummer˜nowadaysroutinelyappliedforcalculating,e.g.,thebindingScho

7、olonElectronicStructureoftheBrazilianPhysicalSo-energyofmoleculesinchemistryandthebandstructureofciety[1].Themaintextisadescriptionofdensity-functionalsolidsinphysics.Firstapplicationsrelevantforfieldstra-theory(DFT)atalevelthatshouldbeaccessibleforstudentsditionallyconsideredmoredis

8、tantfromquantummech

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