Fast tensor method for summation of long-range potentials on 3D lattices with defects.

DOI10.1002/NLA.2023MaRDI QIDQ5739760zbMATH OpenOpenAlexFDO

Authors Boris N. Khoromskij, V. Khoromskaia

Publication date 19 July 2016

Published in Numerical Linear Algebra with Applications (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1411.1994

zbMATH Keywords

lattice sumselectronic structure calculationstensor numerical methodscanonical and Tucker tensor formatsreduced higher-order SVDdefected lattice in a boxlong-range interaction potentials

Mathematics Subject Classification ID

Multilinear algebra, tensor calculus (15A69) Numerical computation of eigenvalues and eigenvectors of matrices (65F15) Lattice systems (Ising, dimer, Potts, etc.) and systems on graphs arising in equilibrium statistical mechanics (82B20)

Abstract: In this paper, we present a method for fast summation of long-range potentials on 3D lattices with multiple defects and having non-rectangular geometries, based on rank-structured tensor representations. This is a significant generalization of our recent technique for the grid-based summation of electrostatic potentials on the rectangular $LimesLimesL$ lattices by using the canonical tensor decompositions and yielding the $O(L)$ computational complexity instead of $O(L^3)$ by traditional approaches. The resulting lattice sum is calculated as a Tucker or canonical representation whose directional vectors are assembled by the 1D summation of the generating vectors for the shifted reference tensor, once precomputed on large $NimesNimesN$ representation grid in a 3D bounding box. The tensor numerical treatment of defects is performed in an algebraic way by simple summation of tensors in the canonical or Tucker formats. To diminish the considerable increase in the tensor rank of the resulting potential sum the $varepsilon$-rank reduction procedure is applied based on the generalized reduced higher-order SVD scheme. For the reduced higher-order SVD approximation to a sum of canonical/Tucker tensors, we prove the stable error bounds in the relative norm in terms of discarded singular values of the side matrices. The required storage scales linearly in the 1D grid-size, $O(N)$, while the numerical cost is estimated by $O(NL)$. Numerical tests confirm the efficiency of the presented tensor summation method: we demonstrate that a sum of millions of Newton kernels on a 3D lattice with defects/impurities can be computed in seconds in Matlab implementation.

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Cited in

(10)

• Range-separated tensor decomposition of the discretized Dirac delta and elliptic operator inverse
• Low-rank tensor methods for partial differential equations
• Tucker tensor analysis of Matérn functions in spatial statistics
• Prospects of tensor-based numerical modeling of the collective electrostatics in many-particle systems
• NFFT based Ewald summation for electrostatic systems with charges and dipoles
• On the efficient computation of large scale singular sums with applications to long-range forces in crystal lattices
• Block circulant and Toeplitz structures in the linearized Hartree-Fock equation on finite lattices: tensor approach
• Range-separated tensor format for many-particle modeling
• Mathematical methods in quantum chemistry. Abstracts from the workshop held March 18--24, 2018
• Grid-based lattice summation of electrostatic potentials by assembled rank-structured tensor approximation

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Uses Software

• CRYSCOR
• Matlab

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