Communication: A reduced scaling J-engine based reformulation of SOS-MP2 using graphics processing units.
Communication: A reduced scaling J-engine based reformulation of SOS-MP2 using graphics processing units.
复制标题
DOI：
10.1063/1.4891797
复制
发表时间：
2014-08
期刊：
影响因子：
--
通讯作者：
S. Maurer;J. Kussmann;C. Ochsenfeld
中科院分区：
文献类型：
--
作者：
S. Maurer;J. Kussmann;C. Ochsenfeld
我们提出了一种低前因子，立方缩放的反旋二阶Møller-Plesset微扰理论（SOS-MP2）方法，该方法非常适合于图形处理单元（GPU）等大规模并行架构。通过拉普拉斯变换和积分的单位分解（RI）近似，结合三中心积分变换的有效稀疏代数，在原子轨道基上对MP2-表达式进行重新表述，使标度从O（N）降到O（N 3）.与以前采用GPU进行后Hartree-Fock计算的工作相反，我们不简单地采用基于GPU的线性代数库来加速传统算法。相反，我们的重新表述允许用修改后的J引擎算法替换速率确定收缩步骤，该算法已被证明在GPU上非常高效。因此，我们的SOS-MP2方案使我们能够在单个GPU服务器上以准确有效的方式处理大型分子系统。
We present a low-prefactor, cubically scaling scaled-opposite-spin second-order Møller-Plesset perturbation theory (SOS-MP2) method which is highly suitable for massively parallel architectures like graphics processing units (GPU). The scaling is reduced from O(N⁵) to O(N³) by a reformulation of the MP2-expression in the atomic orbital basis via Laplace transformation and the resolution-of-the-identity (RI) approximation of the integrals in combination with efficient sparse algebra for the 3-center integral transformation. In contrast to previous works that employ GPUs for post Hartree-Fock calculations, we do not simply employ GPU-based linear algebra libraries to accelerate the conventional algorithm. Instead, our reformulation allows to replace the rate-determining contraction step with a modified J-engine algorithm, that has been proven to be highly efficient on GPUs. Thus, our SOS-MP2 scheme enables us to treat large molecular systems in an accurate and efficient manner on a single GPU-server.