Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom.
J Comput Chem. 2010 Jul 30;31(10):2008-13. doi: 10.1002/jcc.21485.
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.
在之前的一篇文章中[Brown 等人，J Chem Theory Comput 2009, 4, 1620]，我们描述了一种基于求积的 Kohn-Sham 库仑问题公式，该公式允许在数千个小型处理器核心上进行高效的并行化。在这里，我们给出了这个修改后的 Kohn-Sham 方案的解析梯度，并描述了在数值加速器架构上对梯度进行并行实现。我们展示了在传统的单核实现上，组合能量和梯度计算的加速量级为一个数量级。
