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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Auxiliary Density Matrix Methods(ADMM)For certain density matrices HFX can be computed very efficiently(e.g. small basis sets or increased sparsity)Transform an expensive matrix into a cheap one,use a GGA for estimating the differenceOne example: wavefunction fitting, using an auxiliary basisGuidon M; Hutter J; V<strong>and</strong>eVondele J; JCTC 6(8): 2348-2364
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