Verification of the cross 3d algorithm on quantum chemistry data
Heinz-Jürgen Flad, Boris N. Khoromskij, Dmitry Savostyanov,and Eugene E. Tyrtyshnikov
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Submission date: 11. Nov. 2008
published in: Russian journal of numerical analysis and mathematical modelling, 23 (2008) 4, p. 329-344
DOI number (of the published article): 10.1515/RJNAMM.2008.020
MSC-Numbers: 65F30, 65F50, 65N35
Keywords and phrases: tensor approximation, cross 3D algorithm, quantum chemistry
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A recently developed cross 3d algorithm is applied to approximation of the electron density function. The algorithm is proved to be fast and reliable on a sample of quantum chemistry data produced by the MOLPRO package.