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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Exchange & correlation functionalsExchange <strong>and</strong> correlation functionals of improving canbe constructed by adding new ingredients.Each rung on the ladder improves accuracy, but alsoincreases complexity1) GGA: only relies on the electron density <strong>and</strong> itsgradients (semi-local)2) Hyper-GGA: <strong>hybrid</strong> functionals, includes density<strong>and</strong> the single particle orbitals directly in a non-localway through Hartree-Fock exchange (HFX)3) Double <strong>hybrid</strong>s: include some MP2-like termsMundy, Kathmann, Rousseau, Schenter,V<strong>and</strong>eVondele, Hutter, SCIDAC reviews (spring 2010).
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