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001049740 005__ 20251227210545.0
001049740 037__ $$aFZJ-2025-05524
001049740 041__ $$aEnglish
001049740 1001_ $$0P:(DE-Juel1)156619$$aBaumeister, Paul F.$$b0$$eCorresponding author$$ufzj
001049740 1112_ $$aKKRnano hands-on workshop$$cJülich$$d2025-07-29 - 2025-07-30$$wGermany
001049740 245__ $$aLinear-Scaling Green Function DFT Calculations using KKRnano - A hands-on workshop
001049740 260__ $$c2025
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001049740 520__ $$aThis lecture is an introduction to linear-scaling density functional theory (DFT) calculations in the framework of the Korringa-Kohn-Rostoker (KKR) multiple scattering method.We specifically focus onto the Green's function DFT implementation KKRnano.This includes aspects like field of application, representation of physical quantities, range-based truncation, parallelization in distributed memory and GPU acceleration.The slides are useful for an introductory talk before teaching the basic handling of KKRnano.
001049740 536__ $$0G:(DE-HGF)POF4-5111$$a5111 - Domain-Specific Simulation & Data Life Cycle Labs (SDLs) and Research Groups (POF4-511)$$cPOF4-511$$fPOF IV$$x0
001049740 8564_ $$uhttps://juser.fz-juelich.de/record/1049740/files/20250729_Baumeister_KKRnano.pdf$$yRestricted
001049740 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)156619$$aForschungszentrum Jülich$$b0$$kFZJ
001049740 9131_ $$0G:(DE-HGF)POF4-511$$1G:(DE-HGF)POF4-510$$2G:(DE-HGF)POF4-500$$3G:(DE-HGF)POF4$$4G:(DE-HGF)POF$$9G:(DE-HGF)POF4-5111$$aDE-HGF$$bKey Technologies$$lEngineering Digital Futures – Supercomputing, Data Management and Information Security for Knowledge and Action$$vEnabling Computational- & Data-Intensive Science and Engineering$$x0
001049740 9141_ $$y2025
001049740 920__ $$lyes
001049740 9201_ $$0I:(DE-Juel1)JSC-20090406$$kJSC$$lJülich Supercomputing Center$$x0
001049740 9201_ $$0I:(DE-Juel1)IAS-1-20090406$$kIAS-1$$lQuanten-Theorie der Materialien$$x1
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