Preprint 79/2008

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

Cristobal Bertoglio and Boris N. Khoromskij

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Submission date: 11. Nov. 2008 (revised version: January 2010)
Pages: 19
published in: Computer physics communications, 183 (2012) 4, p. 904-912 
DOI number (of the published article): 10.1016/j.cpc.2011.12.016
MSC-Numbers: 65F30, 65F50, 65N35
Keywords and phrases: sinc-quadratures, tensor-product, Newton/Yukawa potentials
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Tensor-product approximation provides a convenient tool for efficient numerical treatment of high dimensional problems that arise, in particular, in electronic structure calculations in formula9. 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 formula11 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.

03.07.2017, 01:41