Tensor decompositions for the bubbles and cube numerical framework

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Solala , E , Parkkinen , P & Sundholm , D 2018 , ' Tensor decompositions for the bubbles and cube numerical framework ' , Computer Physics Communications , vol. 232 , pp. 98-103 . https://doi.org/10.1016/j.cpc.2018.05.016

Title: Tensor decompositions for the bubbles and cube numerical framework
Author: Solala, Eelis; Parkkinen, Pauli; Sundholm, Dage
Contributor: University of Helsinki, Department of Chemistry
University of Helsinki, Department of Chemistry
University of Helsinki, Department of Chemistry
Date: 2018-11
Language: eng
Number of pages: 6
Belongs to series: Computer Physics Communications
ISSN: 0010-4655
URI: http://hdl.handle.net/10138/253496
Abstract: Canonical decomposition methods and the Tucker decomposition method have been applied to the cube part of the orbitals in the bubbles and cube framework for numerical electronic structure calculations on molecules. The iterative process of two variants of the alternating least squares method for performing canonical decomposition is found to converge rapidly to a given accuracy, whereas the accuracy is not significantly improved by continuing the iterations, implying that the studied canonical decomposition methods are not of practical use in our approach to numerical electronic structure calculations. The Tucker decomposition method of the orbitals is on the other hand found to have relative errors that are smaller than the numerical accuracy of the orbitals. The calculations also show that the reconstruction of the orbitals leads to errors that are well below the required accuracy.
Subject: Tucker-type tensor decomposition
Electronic structure calculations
Canonical decomposition
Numerical basis functions
Lossy compression
ALTERNATING LEAST-SQUARES
FAST MULTIPOLE METHOD
TIME
ELECTRONIC-STRUCTURE CALCULATIONS
HARTREE-FOCK
SCHEME
MULTIRESOLUTION QUANTUM-CHEMISTRY
KOHN-SHAM EQUATION
CONVERGENCE
DENSITY-FUNCTIONAL THEORY
113 Computer and information sciences
114 Physical sciences
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