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Pseudopotential

Francois Mauger edited this page Jul 7, 2024 · 1 revision

Pseudopotential

Pseudopotentials provide effective atomic-potential models that can be combined to form molecular models in systematic ways. The one-dimensional implementation of the QMol-grid package defines the following classes of pseudopotentials

  • QMol_Va_Gaussian: Gaussian-shape pseudopotential, parameterized as V ( x ) = V 0 exp ( ( x x 0 ) 2 2 σ 2 ) .
  • QMol_Va_softCoulomb: soft-Coulomb pseudopotential [Javanainen 1988] parameterized as V ( x ) = Z ( x x 0 ) 2 + a 2 .

References

[Javanainen 1988] J. Javanainen, J.H. Eberly, and Q. Su, "Numerical simulations of multiphoton ionization and above-threshold electron spectra," Physical Review A 38, 3430 (1988).

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