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A massively multicore parallelization of the Kohn-Sham energy gradients

Philip Brown, Christopher J. Woods, Simon McIntosh-Smith, Frederick R. Manby
Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom
Journal of Computational Chemistry, Volume 31, Issue 10, pages 2008-2013, 30 July 2010

@article{brown2010massively,

   title={A massively multicore parallelization of the Kohn-Sham energy gradients},

   author={Brown, P. and Woods, C.J. and McIntosh-Smith, S. and Manby, F.R.},

   journal={Journal of Computational Chemistry},

   volume={31},

   number={10},

   pages={2008–2013},

   issn={1096-987X},

   year={2010},

   publisher={Wiley Online Library}

}

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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.
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