Range-separated tensor format for many-particle modeling

DOI10.1137/16M1098930MaRDI QIDQ4637674zbMATH OpenFDO

Authors Peter Benner, Boris N. Khoromskij, V. Khoromskaia

Publication date 25 April 2018

Published in SIAM Journal on Scientific Computing (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1606.09218

zbMATH Keywords

canonical and Tucker tensor formatsEwald summationlong-range many-particle interactionslow-rank tensorsradial basis functionssummation of electrostatic potentials

Mathematics Subject Classification ID

Iterative numerical methods for linear systems (65F10) Computational methods for sparse matrices (65F50) Numerical methods for low-rank matrix approximation; matrix compression (65F55) Spectral, collocation and related methods for boundary value problems involving PDEs (65N35) Numerical problems in dynamical systems (65P99)

Abstract: We introduce and analyze the new range-separated (RS) canonical/Tucker tensor format which aims for numerical modeling of the 3D long-range interaction potentials in multi-particle systems. The main idea of the RS tensor format is the independent grid-based low-rank representation of the localized and global parts in the target tensor which allows the efficient numerical approximation of $N$-particle interaction potentials. The single-particle reference potential like $1/|x|$ is split into a sum of localized and long-range low-rank canonical tensors represented on a fine 3D $nimesnimesn$ Cartesian grid. The smoothed long-range contribution to the total potential sum is represented on the 3D grid in $O(n)$ storage via the low-rank canonical/Tucker tensor. We prove that the Tucker rank parameters depend only logarithmically on the number of particles $N$ and the grid-size $n$. Agglomeration of the short range part in the sum is reduced to an independent treatment of $N$ localized terms with almost disjoint effective supports, calculated in $O(N)$ operations. Thus, the cumulated sum of short range clusters is parametrized by a single low-rank canonical reference tensor with a local support, accomplished by a list of particle coordinates and their charges. The RS canonical/Tucker tensor representations reduce the cost of multi-linear algebraic operations on the 3D potential sums arising in modeling of multi-dimensional data by radial basis functions, say, in computation of the electrostatic potential of a protein, in 3D integration and convolution transforms, computation of gradients, forces and the interaction energy of a many-particle systems, and in low parametric fitting of multi-dimensional scattered data by reducing all of them to 1D calculations.

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Cited in

(17)

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• Mathematical methods in quantum chemistry. Abstracts from the workshop held March 18--24, 2018
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