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1、FINALREPORTFORGRANTDE-FG02-98ER45685FROMDEPARTMENTOFENERGYBASICENERGYSCIENCESOFFICEPROGRAMDIRECTOR:DR.JAMESDAVENPORT;James.Davenport@science.doe.gov,(301)903-0035TheoreticalInvestigationsofNanoandBioStructuresJ.BernholcDepartmentofPhysicsNorthCarolinaSta
2、teUniversity,Raleigh,NC27695-8202I.IntroductionThePIwassupportedbytheDOEgrantentitled“TheoreticalInvestigationsofNanoandBioStructures,”3/1/13-2/28/17,$440,000,andaone-yearnocostextension,3/1/17-2/28/18.Itsmainemphasiswasonnon-equilibriumelectrontransport
3、andnovelnanoscalematerialsanddevices,suchasgraphenenanoribbons,nanotube-basedsensors,nanocircuitsabletodetectDNAreplication,andDNAnanowires.WehavealsomademajorenhancementstoourRMGsuiteofelectronicstructurecodes,leadingtomuchincreasedscalability,excellent
4、parallelizationofacrossbothCPUandGPUnodes,andcleaner,refactoredcodebase.Forexample,RMGperformsexcellentlyonSummit,DOE’sflagshipsupercomputerandthefastestsupercomputerintheworld.Itscalestoover100,000CPUcoresand20,000GPUs,andcanusemultipleGPUspernode.Itper
5、forms80xfasterpernodethanonDOE’spreviousflagshipsupercomputer,Titan.TheDoE-supportedresearchhasledtoninepapers,severalpublishedinhigh-impactjournals,andthreedoctoraltheses.ThePIhasalsogiven18invitedandkeynotetalksatconferences.Regardingsynergisticactivit
6、iesandhonors,Bernholcwonthe2017MarquisWho’sWhoLifetimeAchievementAward,servedasthechairoftheAdvisoryCommitteeoftheComputingandComputationalSciencesDirectorateatORNL,andamemberofORNL’sScienceAdvisoryBoard.HewasanEditorialBoardMemberofNatureScientificRepor
7、ts,servedonOrganizingCommitteesoffourinternationalworkshopsinelectronicstructuretheory,asanexternalmemberofORNL’sLDRDReviewCommitteeforComputerScienceandMathematicsforExascaleComputingforFY15-,andamemberoftheTriennialReviewTeamoftheMolecularFoundryatLBNL
8、.BernholcisaFellowofAAAS,APS,andMRS,andislistedinWho’sWhoinAmericaandWho’sWhointheWorld.HeisalsoaVisitingDistinguishedScientistatORNLandparticipatesinseveralresearchactivitiesthere.Thesubsectionsbelowhighlighttheresearchac
