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1、CASTEPWORKSHOP2001Timetablethth6–13December2001DepartmentofPhysics,UniversityofDurhamthThursday6DecemberDAY114.00–18.00Registration19.00WelcomeReception-GreyCollegeJCRthFriday7ProgrammeSpeakerDecemberDAY23MorningLectures,2AfternoonLecturesandWorkshop(ALLLECTURESHELDINPHYSICSPh30)09.00–10
2、.00LECTURE1MikePayneComputationalmaterialsscience:anoverviewUniversityofCambridge10.00–11.00LECTURE2PhilipLindanThemodellersperspective:philosophyandUniversityofKentatingredientsofatomic-scalemodellingCanterbury11.00–11.30COFFEE11.30–12.30LECTURE3MikeGillanTheoutlineofDFTandtheLDAUnivers
3、ityCollegeLondon12.30–14.15LUNCH14.15–15.15LECTURE4MattSegallIntroductiontoCASTEP:history,design,UniversityofCambridgefeatures,control15.15–16.15LECTURE5XenophonKrokidisIntroductiontothematerialsstudiointerface,AccelrysplusenoughtogetCASTEPrunning16.15COFFEE16.15–openWORKSHOPIntroduction
4、totheCASTEPcodeandinterface18.30DINNERCASTEPWORKSHOP2001Timetablethth6–13December2001DepartmentofPhysics,UniversityofDurhamthSaturday8ProgrammeSpeakerDecemberDAY33MorningLectures,2AfternoonLecturesandWorkshop09.00–10.00LECTURE6MattSegallSupercells,planewaves,bands,k-pointsandUniversityof
5、Cambridgesymmetry10.00–11.00LECTURE7ChrisPickardPseudopotentialsI:localandnon-localNC,UniversityofCambridgegenerationandtesting11.00–11.30COFFEE11.30–12.30LECTURE8PhilHasnipFindingthegroundstate:simpleapproachesUniversityofCambridge12.30–14.15LUNCH14.15–15.15LECTURE9PhilipLindanIsitrunni
6、ngproperly?WhatdoestheoutputUniversityofKentatmean?Canterbury15.15–16.15LECTURE10KeithRefsonTesting,testing:basicproceduretovalidateCLRCRutherfordcalculationsLaboratory16.15COFFEE16.15–openWORKSHOPMoreinvolvedsettingup,determiningcut-offs,evaluatingapseudopotential,simplematerialspropert
7、ies18.30DINNERCASTEPWORKSHOP2001Timetablethth6–13December2001DepartmentofPhysics,UniversityofDurhamthSunday9ProgrammeSpeakerDecemberDAY43MorningLectures,2AfternoonLecturesandWorkshop09.00–10.00LECTURE11ChrisPickardPseudopotentialsII:ultrasoft,PAW,UniversityofCambridgeself
