Three, four and five interacting electrons in a spherical box: an exact diagonalization study extended

@inproceedings{Thompson2004ThreeFA,
  title={Three, four and five interacting electrons in a spherical box: an exact diagonalization study extended},
  author={David C. Thompson and Ali Alavi},
  year={2004}
}
We study the problem of N electrons confined to a hard three-dimensional spherical box, for N = 3,4 and 5. Full-configuration interaction and Hartree–Fock calculations have been performed. We report energies, densities, second-order density matrices and exchange–correlation holes. In the N = 4 system, we observe a spin transition as the radius R of the sphere is increased, changing the ground state from 3P to 5S. The N = 3 and 5 systems remain 2P and 4S, respectively, for all R investigated… CONTINUE READING

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