Volume 40, Number 1, January-February 2006
|Page(s)||49 - 61|
|Published online||23 February 2006|
Best N-term approximation in electronic structure calculations I. One-electron reduced density matrix
Max-Planck-Institut für Mathematik in den Naturwissenschaften, Inselstr. 22-26, 04103 Leipzig, Germany. firstname.lastname@example.org; email@example.com
2 Christian-Albrechts-Universität Kiel, Christian-Albrechts-Platz 4, 24098 Kiel, Germany. firstname.lastname@example.org
Revised: 11 August 2005
We discuss best N-term approximation spaces for one-electron wavefunctions and reduced density matrices ρ emerging from Hartree-Fock and density functional theory. The approximation spaces 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 spaces of wavelet coefficients to proof that both and ρ are in for all with . Our proof is based on the assumption that the possess an asymptotic smoothness property at the electron-nuclear cusps.
Mathematics Subject Classification: 41A50 / 41A63 / 65Z05 / 81V70
Key words: Best N-term approximation / wavelets / Hartree-Fock method / density functional theory.
© EDP Sciences, SMAI, 2006
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