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arXiv 1702.00339math.NAcs.NA
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有限晶格上线性化Hartree-Fock方程中的块循环和Toeplitz结构:张量方法

Block circulant and Toeplitz structures in the linearized Hartree-Fock equation on finite lattices: tensor approach

Max-Planck-Institute for Mathematics in the Sciences(马克斯·普朗克科学促进学会数理研究所);Max Planck Institute for Dynamics of Complex Systems(马克斯·普朗克复杂动态系统研究所)

V. Khoromskaia, B. N. Khoromskij

AI总结:

本文提出基于网格的张量方法,用于近似求解三维晶格结构系统的椭圆特征值问题。通过局部高斯型轨道基组离散化,分析了周期性和非周期性问题中线性化Hartree-Fock方程的块循环和Toeplitz结构,实现了快速矩阵向量乘法和低存储需求。

摘要:

本文介绍并分析了一种基于网格的张量方法,用于近似求解三维晶格结构系统的椭圆特征值问题。我们考虑了在空间$ L_1\times L_2\times L_3$晶格上,周期性和非周期性问题设置下的线性化Hartree-Fock方程,采用局部高斯型轨道基组进行离散化。在周期性情况下,Galerkin系统矩阵遵循三阶块循环结构,允许基于FFT的对角化;而对于有限扩展系统在盒中(狄利克雷边界条件),我们得到受扰块Toeplitz表示,提供快速矩阵向量乘法和低存储需求。所提出的基于网格的张量技术表现出双重优势:(a) 通过在3D网格上用低秩张量表示,利用1D操作计算Fock矩阵的条目;(b) 在周期性情况下,Fock矩阵对角块在傅里叶空间中的低秩张量结构将常规的3D FFT转化为1D FFT的乘积。对于具有狄利克雷边界条件的盒型晶格系统,我们通过先前用于单分子的张量求解器进行数值处理,使得能够计算较大的$ L_1\times L_2\times L_3$晶格,由于3D问题的数值成本降低。对于盒型和周期性$ L\times 1\times 1$晶格链在3D矩形“管”中的数值模拟,确认了在大$ L $极限下块结构特征值求解器的理论复杂度界。

英文摘要:

This paper introduces and analyses the new grid-based tensor approach to approximate solution of the elliptic eigenvalue problem for the 3D lattice-structured systems. We consider the linearized Hartree-Fock equation over a spatial $L_1\times L_2\times L_3$ lattice for both periodic and non-periodic problem setting, discretized in the localized Gaussian-type orbitals basis. In the periodic case, the Galerkin system matrix obeys a three-level block-circulant structure that allows the FFT-based diagonalization, while for the finite extended systems in a box (Dirichlet boundary conditions) we arrive at the perturbed block-Toeplitz representation providing fast matrix-vector multiplication and low storage size. The proposed grid-based tensor techniques manifest the twofold benefits: (a) the entries of the Fock matrix are computed by 1D operations using low-rank tensors represented on a 3D grid, (b) in the periodic case the low-rank tensor structure in the diagonal blocks of the Fock matrix in the Fourier space reduces the conventional 3D FFT to the product of 1D FFTs. Lattice type systems in a box with Dirichlet boundary conditions are treated numerically by our previous tensor solver for single molecules, which makes possible calculations on rather large $L_1\times L_2\times L_3$ lattices due to reduced numerical cost for 3D problems. The numerical simulations for both box-type and periodic $L\times 1\times 1$ lattice chain in a 3D rectangular "tube" with $L$ up to several hundred confirm the theoretical complexity bounds for the block-structured eigenvalue solvers in the limit of large $L$.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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