M酶ller-Plesset (MP2) energy correction using tensor factorization of the grid-based two-electron integrals
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- 作者：V. Khoromskaia ; B.N. Khoromskij
- 关键词：Mø ; ller&ndash ; Plesset perturbation theory ; Hartree&ndash ; Fock equation ; Two-electron integrals ; Truncated Cholesky factorization ; Tensor decomposition ; Quantized tensor approximation ; Truncated singular value decomposition
- 刊名：Computer Physics Communications
- 出版年：January, 2014
- 年：2014
- 卷：185
- 期：1
- 页码：2-10
- 全文大小：575 K
文摘
We present a tensor-structured method for calculating the M酶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.