Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory (2013)

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1、SpringerThesesRecognizingOutstandingPh.D.ResearchLauraRatcliffOpticalAbsorptionSpectraCalculatedUsingLinear-ScalingDensity-FunctionalTheorySpringerThesesRecognizingOutstandingPh.D.ResearchForfurthervolumes:http://www.springer.com/series/8790AimsandScopeTheseriesSpringerThesesbringstogetheraselect

2、ionoftheverybestPh.D.thesesfromaroundtheworldandacrossthephysicalsciences.Nominatedandendorsedbytworecognizedspecialists,eachpublishedvolumehasbeenselectedforitsscientificexcellenceandthehighimpactofitscontentsforthepertinentfieldofresearch.Forgreateraccessibilitytonon-specialists,thepublishedversi

3、onsincludeanextendedintroduction,aswellasaforewordbythestudentssupervisorexplainingthespecialrelevanceoftheworkforthefield.Asawhole,theserieswillprovideavaluableresourcebothfornewcomerstotheresearchfieldsdescribed,andforotherscientistsseekingdetailedbackgroundinformationonspecialquestions.Finally,i

4、tprovidesanaccrediteddocumentationofthevaluablecontributionsmadebytodaysyoungergenerationofscientists.Thesesareacceptedintotheseriesbyinvitednominationonlyandmustfulfillallofthefollowingcriteria•TheymustbewritteningoodEnglish.•ThetopicshouldfallwithintheconfinesofChemistry,Physics,EarthSciences,Eng

5、ineeringandrelatedinterdisciplinaryfieldssuchasMaterials,Nanoscience,ChemicalEngineering,ComplexSystemsandBiophysics.•Theworkreportedinthethesismustrepresentasignificantscientificadvance.•Ifthethesisincludespreviouslypublishedmaterial,permissiontoreproducethismustbegainedfromtherespectivecopyrightho

6、lder.•Theymusthavebeenexaminedandpassedduringthe12monthspriortonomination.•Eachthesisshouldincludeaforewordbythesupervisoroutliningthesignifi-canceofitscontent.•Thethesesshouldhaveaclearlydefinedstructureincludinganintroductionaccessibletoscientistsnotexpertinthatparticularfield.LauraRatcliffOptical

7、AbsorptionSpectraCalculatedUsingLinear-ScalingDensity-FunctionalTheoryDoctoralThesisacceptedbyImperialCollegeLondon,London,UK123AuthorSupervisorDr.LauraRatcliffProf.PeterHaynesLaboratoiredesimulationAtomistiqueDepartme