Preprint 60/2005

Best N-term approximation in electronic structure calculations.I. One-electron reduced density matrix

Heinz-Jürgen Flad, Wolfgang Hackbusch,and Reinhold Schneider

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Submission date: 16. Jun. 2005
Pages: 16
published in: ESAIM / Mathematical modelling and numerical analysis, 40 (2006) 1, p. 49-61 
DOI number (of the published article): 10.1051/m2an:2006007
MSC-Numbers: 41A50, 41A63, 65Z05, 81V70
Keywords and phrases: best n-term approximation, wavelets, Hartree-Fock method, Density functional theory
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We discuss best N-term approximation spaces for one-electron wavefunctions formula13 and reduced density matrices formula15 emerging from Hartree-Fock and density functional theory. The approximation spaces formula17 for anisotropic wavelet tensor product bases have been recently characterized by Nitsche in terms of tensor product Besov spaces. We have used the norm equivalence of these spaces to weighted formula19 spaces of wavelet coefficients to proof that both formula13 and formula15 are in formula17 for all formula27 with formula29. Our proof is based on the assumption that the formula13 possess an asymptotic smoothness property at the electron-nuclear cusps.

07.10.2017, 01:41