Large scale and hybrid computing with CP2K - Prace Training Portal
Large scale and hybrid computing with CP2K - Prace Training Portal
Large scale and hybrid computing with CP2K - Prace Training Portal
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Linear Scaling SCF<strong>Large</strong>st O(N 3 ) calculation <strong>with</strong> <strong>CP2K</strong>(~6000 atoms)Traditional approaches to solve the selfconsistentfield (SCF) equations are O(N 3 )limiting system size significantly.A newly implemented algorithm is O(N),allowing for far larger systems to be studied.4nm22nm22nm22nm<strong>Large</strong>st O(N) calculation <strong>with</strong> <strong>CP2K</strong>(~1'000'000 atoms)
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