Best -term approximation in electronic structure calculations. II. Jastrow factors
Heinz-Jürgen Flad, Wolfgang Hackbusch, Reinhold Schneider (2007)
ESAIM: Mathematical Modelling and Numerical Analysis
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We present a novel application of best -term approximation theory in the framework of electronic structure calculations. The paper focusses on the description of electron correlations within a Jastrow-type ansatz for the wavefunction. As a starting point we discuss certain natural assumptions on the asymptotic behaviour of two-particle correlation functions near electron-electron and electron-nuclear cusps. Based on Nitsche's characterization of best -term approximation spaces ,...