期刊论文详细信息
JOURNAL OF COMPUTATIONAL PHYSICS 卷:312
Grid-based electronic structure calculations: The tensor decomposition approach
Article
Rakhuba, M. V.1  Oseledets, I. V.1,2 
[1] Skolkovo Inst Sci & Technol, Novaya St 100, Skolkovo 143025, Moscow Region, Russia
[2] Russian Acad Sci, Inst Numer Math, Gubkina St 8, Moscow 119333, Russia
关键词: Kohn-Sham equation;    Hartree-Fock equation;    Tensor decompositions;    Cross-approximation method;    Integral iteration;    Multidimensional convolution;   
DOI  :  10.1016/j.jcp.2016.02.023
来源: Elsevier
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【 摘 要 】

We present a fully grid-based approach for solving Hartree-Fock and all-electron Kohn-Sham equations based on low-rank approximation of three-dimensional electron orbitals. Due to the low-rank structure the total complexity of the algorithm depends linearly with respect to the one-dimensional grid size. Linear complexity allows for the usage of fine grids, e.g. 8192(3) and, thus, cheap extrapolation procedure. We test the proposed approach on closed-shell atoms up to the argon, several molecules and clusters of hydrogen atoms. All tests show systematical convergence with the required accuracy. (C) 2016 Elsevier Inc. All rights reserved.

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