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- W2103501421 abstract "Abstract In a previous article [Brown et al., J Chem Theory Comput 2009, 4, 1620], we described a quadrature‐based formulation of the Kohn‐Sham Coulomb problem that allows for efficient parallelization over thousands of small processor cores. Here, we present the analytic gradients of this modified Kohn‐Sham scheme, and describe the parallel implementation of the gradients on a numerical accelerator architecture. We demonstrate an order‐of‐magnitude acceleration for the combined energy and gradient calculation over a conventional single‐core implementation. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010" @default.
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- W2103501421 date "2010-02-01" @default.
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- W2103501421 title "A massively multicore parallelization of the Kohn-Sham energy gradients" @default.
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- W2103501421 doi "https://doi.org/10.1002/jcc.21485" @default.
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