massively multicore parallelization of the Kohn-Sham energy gradients

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...

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Bibliographic Details
Published in:Journal of computational chemistry 2010-07, Vol.31 (10), p.2008-2013
Main Authors: Brown, Philip, Woods, Christopher J, McIntosh-Smith, Simon, Manby, Frederick R
Format: Article
Language:English
Subjects:
Acceleration
Chemistry
Density
density functional theory
electronic structure theory
GPU
gradients
high performance computing
parallel
Theory
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Summary: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.
ISSN:0192-8651
1096-987X
DOI:10.1002/jcc.21485