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/8790AimsandScopeTheseriesSpringerThesesbringstogetherasele

2、ctionoftheverybestPh.D.thesesfromaroundtheworldandacrossthephysicalsciences.Nominatedandendorsedbytworecognizedspecialists,eachpublishedvolumehasbeenselectedforitsscientificexcellenceandthehighimpactofitscontentsforthepertinentfieldofresearch.Forgreateraccessibilitytonon-specialists,thepublishedv

3、ersionsincludeanextendedintroduction,aswellasaforewordbythestudentssupervisorexplainingthespecialrelevanceoftheworkforthefield.Asawhole,theserieswillprovideavaluableresourcebothfornewcomerstotheresearchfieldsdescribed,andforotherscientistsseekingdetailedbackgroundinformationonspecialquestions.Fin

4、ally,itprovidesanaccrediteddocumentationofthevaluablecontributionsmadebytodaysyoungergenerationofscientists.Thesesareacceptedintotheseriesbyinvitednominationonlyandmustfulfillallofthefollowingcriteria•TheymustbewritteningoodEnglish.•ThetopicshouldfallwithintheconfinesofChemistry,Physics,EarthScie

5、nces,EngineeringandrelatedinterdisciplinaryfieldssuchasMaterials,Nanoscience,ChemicalEngineering,ComplexSystemsandBiophysics.•Theworkreportedinthethesismustrepresentasignificantscientificadvance.•Ifthethesisincludespreviouslypublishedmaterial,permissiontoreproducethismustbegainedfromtherespectivec

6、opyrightholder.•Theymusthavebeenexaminedandpassedduringthe12monthspriortonomination.•Eachthesisshouldincludeaforewordbythesupervisoroutliningthesignifi-canceofitscontent.•Thethesesshouldhaveaclearlydefinedstructureincludinganintroductionaccessibletoscientistsnotexpertinthatparticularfield.LauraRat

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