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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Møller-Plesset Perturbation TheoryThe energy:Two electron integrals over canonical molecular orbitals (MO):The four index transformation, going from AO to MOMP2 is relatively expensive O(N 5 ), not easy to parallelize efficiently,<strong>and</strong> somewhat tricky in the condensed phase for an AO code.
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