Saturated configuration interaction calculations for five-valent Ta and Db

TL;DR

This paper introduces a method to efficiently perform saturated configuration interaction calculations on complex atoms with multiple valence electrons, enabling accurate spectral predictions for superheavy elements like dubnium.

Contribution

The authors develop a robust approach to reduce computational demands of ab initio calculations, allowing saturation of CI matrices in atoms with many valence electrons, demonstrated on tantalum and dubnium.

Findings

Successfully saturated CI calculations for tantalum's five valence electrons.

Verified convergence of calculated energies for tantalum.

Predicted spectra and isotope shifts for dubnium, aiding superheavy element research.

Abstract

Accurate atomic structure calculations of complicated atoms with 4 or more valence electrons begin to push the memory and time limits of supercomputers. This paper presents a robust method of decreasing the size of \textit{ab initio} configuration interaction and many-body perturbation theory calculations without undermining the accuracy of the resulting atomic spectra. Our method makes it possible to saturate the CI matrix in atoms with many valence electrons. We test our method on the five-valence-electron atom tantalum and verify the convergence of the calculated energies. We then apply the method to calculate spectra and isotope shifts of tantalum's superheavy analogue dubnium. Isotope-shift calculations can be used to predict the spectra of superheavy isotopes which may be produced in astrophysical phenomena.