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Testing Koopmans spectral functionals on the analytically solvable Hooke's atom.

Yannick Schubert1, Nicola Marzari2, Edward Linscott2

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Koopmans spectral functionals accurately describe a model two-electron system, Hooke's atom. This study validates their performance for predicting spectroscopic properties in a simplified, analytically solvable system.

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Area of Science:

  • Quantum chemistry
  • Computational physics
  • Spectroscopy

Background:

  • Koopmans spectral functionals offer improved predictions of spectroscopic properties.
  • Previous studies validated these functionals on molecular and bulk systems.

Purpose of the Study:

  • To test Koopmans spectral functionals on Hooke's atom, a simplified two-electron system.
  • To assess the functionals' accuracy in describing spectroscopic properties across varying confinement strengths.

Main Methods:

  • Utilizing Koopmans spectral functionals for calculations.
  • Employing Hooke's atom, a model system with analytical solutions.
  • Analyzing results across a range of harmonic potential strengths.

Main Results:

  • Koopmans spectral functionals demonstrated excellent accuracy for Hooke's atom.
  • The functionals effectively described the system across diverse confining potential strengths.
  • The study provided insights into the general capabilities of Koopmans spectral functionals.

Conclusions:

  • Koopmans spectral functionals show high fidelity for a model two-electron system.
  • This work supports the utility of Koopmans spectral functionals for spectroscopic property prediction.
  • The findings offer broader understanding of these advanced density-functional approximations.