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MiS Preprint
79/2008

Low-rank quadrature-based tensor approximation of the Galerkin projected Newton/Yukawa kernels

Cristobal Bertoglio and Boris N. Khoromskij

Abstract

Tensor-product approximation provides a convenient tool for efficient numerical treatment of high dimensional problems that arise, in particular, in electronic structure calculations in $\mathbb{R}^d$. In this work we apply tensor approximation to the Galerkin representation of the Newton and Yukawa potentials for a set of tensor-product, piecewise polynomial basis functions. To construct tensor-structured representations, we make use of the well-known Gaussian transform of the potentials, and then approximate the resulting univariate integral in $\mathbb{R}$ by special sinc quadratures.

The novelty of the approach lies on the heuristic optimization of the quadrature parameters that allow to reduce dramatically the initial tensor rank obtained by the standard sinc-quadratures. The numerical experiments show that this approach gives almost optimal tensor ranks in 3D computations on large spatial grids and with linear complexity in the univariate grid size.

This scheme becomes attractive for the multiple calculation of the Yukawa potential when the exponents in gaussian functions vary during the computational process.

Received:
Nov 11, 2008
Published:
Nov 21, 2008
MSC Codes:
65F30, 65F50, 65N35
Keywords:
sinc-quadratures, tensor-product, Newton/Yukawa potentials

Related publications

inJournal
2012 Repository Open Access
Christobal Bertoglio and Boris N. Khoromskij

Low-rank quadrature-based tensor approximation of the Galerkin projected Newton/Yukawa kernels

In: Computer physics communications, 183 (2012) 4, pp. 904-912