Linear-scaling self-consistent field calculations based on divide-and-conquer method using resolution-of-identity approximation on graphical processing units
Linear-scaling self-consistent field calculations based on divide-and-conquer method using resolution-of-identity approximation on graphical processing units
复制标题
基于分而治之法的线性尺度自洽场计算，在图形处理单元上使用恒等分辨率近似
DOI：
10.1002/jcc.23782
复制
发表时间：
2015
影响因子：
3
通讯作者：
Takeshi Yoshikawa and Hiromi Nakai
中科院分区：
文献类型：
--
作者：
D. Cho;K. Y. Ikabata;T. Yoshikawa;J. Y. Lee;H. Nakai;Takeshi Yoshikawa and Hiromi Nakai
图形处理单元（gpu）正在计算化学中出现，包括Hartree - Fock （HF）方法和电子相关理论。然而，大分子的从头计算面临技术难题，如中央处理器和GPU之间的内存访问速度慢，以及GPU内存的其他不足。分而治之（DC）方法是一种线性标度方案，它将整个系统分成几个片段，可以通过在单个片段中单独求解局部方程来避免这些瓶颈。此外，同一性（RI）近似的分辨率能够有效地降低相对于GPU内存的计算成本。本研究使用数学库在GPU上实现了DC - RI - HF代码，保证了与未来GPU架构发展的兼容性。数值应用证实，目前的代码使用gpu显著加快高频计算，同时保持精度。©2014 Wiley期刊公司
Graphical processing units (GPUs) are emerging in computational chemistry to include Hartree−Fock (HF) methods and electron‐correlation theories. However,ab initiocalculations of large molecules face technical difficulties such as slow memory access between central processing unit and GPU and other shortfalls of GPU memory. The divide‐and‐conquer (DC) method, which is a linear‐scaling scheme that divides a total system into several fragments, could avoid these bottlenecks by separately solving local equations in individual fragments. In addition, the resolution‐of‐the‐identity (RI) approximation enables an effective reduction in computational cost with respect to the GPU memory. The present study implemented the DC‐RI‐HF code on GPUs using math libraries, which guarantee compatibility with future development of the GPU architecture. Numerical applications confirmed that the present code using GPUs significantly accelerated the HF calculations while maintaining accuracy. © 2014 Wiley Periodicals, Inc.