Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, BS8 1TS, United Kingdom, and ClearSpeed Technology plc, 3110 Great Western Court, Hunts Ground Road, Bristol, BS34 8HP, United Kingdom.
J Chem Theory Comput. 2008 Oct 14;4(10):1620-6. doi: 10.1021/ct800261j.
A multicore parallelization of Kohn-Sham density functional theory is described, using an accelerator technology made by ClearSpeed Technology. Efficiently scaling parallelization over 2304 cores is achieved. To deliver this degree of parallelism, the Coulomb problem is reformulated to use Poisson density fitting with numerical quadrature of the required three-index integrals; extensive testing reveals negligible errors from the additional approximations.
描述了一种基于 ClearSpeed Technology 加速器技术的 Kohn-Sham 密度泛函理论的多核并行化。实现了超过 2304 核的高效扩展并行化。为了实现这种程度的并行化，对库仑问题进行了重新表述，使用了泊松密度拟合和所需三指标积分的数值积分；大量测试表明，额外近似的误差可以忽略不计。
