A third-generation density-functional-theory-based method for calculating canonical molecular orbitals of large molecules.
A third-generation density-functional-theory-based method for calculating canonical molecular orbitals of large molecules.
复制标题
用于计算大分子规范分子轨道的第三代密度泛函理论方法。
DOI：
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发表时间：
2014
期刊：
影响因子：
--
通讯作者：
F. Sato
中科院分区：
文献类型：
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作者：
T. Hirano;F. Sato
本文采用无网格的改进Cholesky分解（CD），发展了一种基于密度泛函理论（DFT）的计算大分子正则分子轨道（CMO）的方法。我们的方法可用于计算标准CMO，分析计算交换相关项，并最大限度地提高下一代超级计算机的容量。首先使用低秩枢轴CD和具有自适应度量的CD（CDAM）分析缩减Cholesky向量。将得到的Cholesky矢量分布并存储在并行计算机中的每个计算机节点上，并通过乘以Cholesky矢量来计算库仑、Fock交换和纯交换相关项，而不计算自洽场迭代中的分子积分。我们的方法使DFT和大规模分布式内存并行计算机被用来非常有效地计算大分子的CMO。
We used grid-free modified Cholesky decomposition (CD) to develop a density-functional-theory (DFT)-based method for calculating the canonical molecular orbitals (CMOs) of large molecules. Our method can be used to calculate standard CMOs, analytically compute exchange-correlation terms, and maximise the capacity of next-generation supercomputers. Cholesky vectors were first analytically downscaled using low-rank pivoted CD and CD with adaptive metric (CDAM). The obtained Cholesky vectors were distributed and stored on each computer node in a parallel computer, and the Coulomb, Fock exchange, and pure exchange-correlation terms were calculated by multiplying the Cholesky vectors without evaluating molecular integrals in self-consistent field iterations. Our method enables DFT and massively distributed memory parallel computers to be used in order to very efficiently calculate the CMOs of large molecules.
影响因子：
5.5
作者：
He, Xiao;Merz, Kenneth M., Jr.
通讯作者：
Merz, Kenneth M., Jr.
影响因子：
2.9
作者：
Assa-Munt, N;Jia, X;Ruoslahti, E
通讯作者：
Ruoslahti, E