Piecewise Polynomial Hylleraas Configuration Interaction Wavefunctions for Helium
The scientific problem treated in this work is that of describing the electronic structure of atoms and molecules with sufficient accuracy to be useful for predictions of chemical properties. The present activity consists of deriving computational solutions of the many-body Schrodinger equation for small chemical species. Two specific objectives are to explore the consequences of an explicit correlation term in the electronic wavefunction and to examine the effectiveness of certain mathematical forms as an expansion basis. The magnitude of the computational problem is massive and the existence of supercomputers like the CYBER 205 helps to bring these problems into a feasible range.
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