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首页> 外文期刊>Computer physics communications >M?ller-Plesset (MP2) energy correction using tensor factorization of the grid-based two-electron integrals
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M?ller-Plesset (MP2) energy correction using tensor factorization of the grid-based two-electron integrals

机译：使用基于网格的双电子积分的张量分解来进行M？ller-Plesset（MP2）能量校正

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摘要

We present a tensor-structured method for calculating the M?ller-Plesset (MP2) correction to the Hartree-Fock energy with reduced computational cost. The approach originates from the 3D grid-based low-rank factorization of the two-electron integrals tensor performed by the purely algebraic optimization. The computational scheme benefits from fast multilinear algebra implemented on separable representations of transformed two-electron integrals, doubles amplitude tensors, and other fourth order data arrays. The separation rank estimates are discussed. The so-called quantized approximation of the long skeleton vectors comprising tensor factorizations of the main entities allows a reduction in storage costs. A detailed description of tensor algorithms for evaluating the MP2 energy correction is presented. The efficiency of these algorithms is illustrated in the framework of Hartree-Fock calculations for compact molecules, including the amino acids alanine and glycine.
机译：我们提出了一种张量结构的方法，用于以较低的计算成本来计算对Hartree-Fock能量的Mller-Plesset（MP2）校正。该方法源自通过纯代数优化执行的双电子积分张量的基于3D网格的低秩分解。该计算方案得益于在变换的两个电子积分，双倍振幅张量和其他四阶数据阵列的可分离表示上实现的快速多线性代数。讨论了分离等级估计。包括主要实体的张量因子分解的长骨架矢量的所谓量化逼近可以降低存储成本。给出了用于评估MP2能量校正的张量算法的详细描述。这些算法的效率在Hartree-Fock计算框架（包括氨基酸丙氨酸和甘氨酸）的计算框架中得到了说明。

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