Large-scale correlated electronic structure calculations: The RI-MP2 method on parallel computers
Large-scale correlated electronic structure calculations: The RI-MP2 method on parallel computers
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DOI：
10.1016/0009-2614(96)00054-1
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发表时间：
1996-03-08
影响因子：
2.8
通讯作者：
Harrison, RJ
中科院分区：
文献类型：
--
作者：
Bernholdt, DE;Harrison, RJ
Feyereisen、Fitzgerald 和 Komornicki 最近提出的近似“同一分辨率”二阶多体微扰理论方法（RI-MP2）利用二中心积分和三中心积分的组合来近似通常的四中心双电子斥力积分，与精确的 MP2 一样，RI-MP2 方法的总体成本与基函数数量的五次方成比例，但是工作的平衡以这种方式发生变化使 RI-MP2 方法特别适合在大规模并行计算机上实现。我们描述了这样的实现，并检查了它在多个化学系统中的并行性能。我们能够在大约 5% 的时间内准确地再现 K+ 与 12-crown-4 醚的精确 MP2 结合能。
The approximate 'resolution of the identity' second-order many-body perturbation theory method (RI-MP2) recently introduced by Feyereisen, Fitzgerald and Komornicki utilizes a combination of two- and three-center integrals to approximate the usual four-center two-electron repulsion integrals, Like the exact MP2, the overall cost of the RI-MP2 method scales with the fifth power of the number of basis functions, however the balance of the work shifts in such a way as to make the RI-MP2 method particularly well suited for implementation on massively parallel computers. We describe such an implementation and examine its parallel performance for several chemical systems. We are able to accurately reproduce the exact MP2 binding energy of K+ to 12-crown-4 ether in roughly 5% of the time.