Esaim: Mathematical Modelling and Numerical Analysis Best N -term Approximation in Electronic Structure Calculations I. One-electron Reduced Density Matrix

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.

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