| Issue |
ESAIM: M2AN
Volume 40, Number 1, January-February 2006
|
|
|---|---|---|
| Page(s) | 49 - 61 | |
| DOI | https://doi.org/10.1051/m2an:2006007 | |
| Published online | 23 February 2006 | |
Best N-term approximation in electronic structure calculations I. One-electron reduced density matrix
1
Max-Planck-Institut für Mathematik in den Naturwissenschaften, Inselstr. 22-26, 04103 Leipzig, Germany. flad@mis.mpg.de; wh@mis.mpg.de
2
Christian-Albrechts-Universität Kiel, Christian-Albrechts-Platz 4, 24098 Kiel, Germany. rs@numerik.uni-kiel.de
Received:
11
May
2005
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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