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1、ComputationalMaterialsScience49(2010)299–312ContentslistsavailableatScienceDirectComputationalMaterialsSciencejournalhomepage:www.elsevier.com/locate/commatsciHigh-throughputelectronicbandstructurecalculations:Challengesandtoolsaa,b,*WahyuSetyawan,StefanoCurtaroloaDept.ofMechanicalEngineeringa
2、ndMaterialsScience,DukeUniversity,Durham,NC27708,USAbDept.ofPhysics,DukeUniversity,Durham,NC27708,USAarticleinfoabstractArticlehistory:Thearticleisdevotedtothediscussionofthehigh-throughputapproachtobandstructurescalculations.Received16April2010Wepresentscientificandcomputationalchallengesaswel
3、lassolutionsrelyingonthedevelopedframe-Accepted4May2010work(AutomaticFlow,AFLOW/ACONVASP).ThekeyfactorsofthemethodarethestandardizationandAvailableonline15June2010therobustnessoftheprocedures.Twoscenariosarerelevant:(1)independentusersgeneratingdatabasesintheirowncomputationalsystems(off-linea
4、pproach)and(2)teameduserssharingcomputationalKeywords:informationbasedonacommonground(on-lineapproach).Bothcasesareintegratedintheframework:High-throughputforoff-lineapproaches,thestandardizationisautomaticandfullyintegratedforthe14Bravaislattices,Combinatorialmaterialssciencetheprimitiveandco
5、nventionalunitcells,andthecoordinatesofthehighsymmetryk-pathintheBrill-ComputersimulationBrillouinzoneintegrationouinzones.Foron-linetasks,theframeworkoffersanexpandablewebinterface,wheretheusercanpre-VASPpareandsetupcalculationsfollowingtheproposedstandard.FewexamplesofbandstructuresareAFLOWi
6、ncluded.LSDA+Uparameters(U,J)arealsopresentedforNd,Sm,andEu.ACONVASPÓ2010ElsevierB.V.Allrightsreserved.1.Introductioncorrelationswhichareusedtoguidethesearchforsystemswithadhoccharacteristics.ThepowerofHTcomeswithacost.DuetotheOverthepastdecadecomputationalmaterialssciencehasenormousamountofin
7、formationproduced,standardizationandundergoneatremendousgrowththankstotheavailability,powerrobustnessoftheproceduresarenecessary.Thisisespeciallytrueandrelativelylimitedcostofhigh-performancecomputationalifonewereconcomitantlyoptimizing
