title: A massively multicore parallelization of the Kohn-Sham energy gradients.
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.
authors.affiliation: Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom.
authors.forename: Philip
authors.initials: P
authors.lastname: Brown
authors.forename: Christopher J
authors.initials: CJ
authors.lastname: Woods
authors.forename: Simon
authors.initials: S
authors.lastname: McIntosh-Smith
authors.forename: Frederick R
authors.initials: FR
authors.lastname: Manby