Abstract
We have recently formulated an expansion of the N electron wavefunction in an appropriate set of harmonics on the 3 N-dimensional hypersphere. Angular correlation appears in the usual way, while radial correlation appears as a “generalized angular” correlation. Calculations on1S helium have been performed to explore the convergence of this expansion. Energies for various angular approximations have been compared with Bunge's angular limits and show a fractional error <3.5× 10−4. A theoretical contraction procedure is shown to usefully reduce basis size without forfeiting accuracy.
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Supported in part by a research grant to the Johns Hopkins University from the National Science Foundation.
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Morrell, G.O., Knirk, D.L. Variational calculations with a hyperspherical basis on atomic helium. Theoret. Chim. Acta 37, 345–347 (1975). https://doi.org/10.1007/BF01028404
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DOI: https://doi.org/10.1007/BF01028404