Research paper on Perturbative Estimates of Core-Core Electron Correlation Contributions to Excitation Energies in Mg-Like Iron: Combining Multiconfiguration and Perturbation Methods

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Title: Perturbative Estimates of Core-Core Electron Correlation Contributions to Excitation Energies in Mg-Like Iron: Combining Multiconfiguration and Perturbation Methods

Abstract: If a portion of the interaction is handled perturbatively, large configuration interaction (CI) calculations can be carried out. We calculate the excitation energies for the 3l3l0, 3l4l0, and 3s5l states in Mg-like iron to assess the combined CI and perturbative method. The perturbative inclusion of core-core electron correlation is found to reduce the mean relative differences between calculated and observed excitation energies by a factor of two, starting from a CI calculation including valence and core-valence correlation effects. The more excited the state, the greater the impact of the core-core electron correlation. The final relative discrepancy between calculated and observed excitation energies is 0.023%, which is negligible enough to allow the calculated energies to be directly applied to line identification in astrophysical and laboratory spectra.

Keywords: excitation energies; multiconfiguration Dirac–Hartree–Fock; configuration interaction

Paper Quality: SCOPUS / Web of Science Level Research Paper

Subject: Physics

Subject Category: Atomic and Molecular Physics, and Optics

Writer Experience: 20+ Years

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