期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 9, 期 2, 页码 965-976出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct300754n
关键词
-
资金
- NSF [MCB-0211639]
Electron repulsion integral (ERI) calculation on graphical processing units (GPUs) can significantly accelerate quantum chemical calculations. Herein, the ab initio self-consistent-field (SCF) calculation is implemented on GPUs using recurrence relations, which is one of the fastest ERI evaluation algorithms currently available. A direct-SCF scheme to assemble the Fock matrix efficiently is presented, wherein ERIs are evaluated on-the-fly to avoid CPU-GPU data transfer, a well-known architectural bottleneck in CPU specific computation. Realized speedups on GPUs reach 10-100 times relative to traditional CPU nodes, with accuracies of better than 1 X 10(-7) for systems with more than 4000 basis functions.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据