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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.
|Translated title of the contribution||A massively multicore parallelization of the Kohn-Sham energy gradients|
|Pages (from-to)||2008 - 2013|
|Number of pages||6|
|Journal||Journal of Computational Chemistry|
|Publication status||Published - Jul 2010|
Bibliographical notePublisher: Wiley Periodicals, Inc
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- 1 Finished
ACCELERATING RATIONAL DRUG DESIGN WITH MULTI-THREADED ARRAY PROCESSORS
Manby, F. R.
1/07/07 → 1/01/09