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 | |
【 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.
【 授权许可】
Free
【 预 览 】
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