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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Hartree-Fock exchangeAn easy term in Gaussian basis sets, but brute force scaling as O(N 4 )2'825 atoms→31'247 basis functions→976'375'009 elements in P→ 953'308'158'199'750'081 integralsExa-Pet-Ter-Gig-Meg-KilDo we need exa-<strong>scale</strong> <strong>computing</strong>, or can we be scientist ?
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