Development of a configuration-interaction + all-order method for atomic calculations

TL;DR

This paper introduces a novel computational method combining all-order and configuration-interaction techniques to improve atomic property calculations for atoms with few valence electrons.

Contribution

It develops a new theoretical approach that merges relativistic many-body theory with configuration interaction for enhanced atomic calculations.

Findings

Accurately evaluated ionization energies for several atoms.

Determined low-lying energy levels with improved precision.

Validated the method against experimental data.

Abstract

We develop a theoretical method within the framework of relativistic many-body theory to accurately treat correlation corrections in atoms with few valence electrons. This method combines the all-order approach currently used in precision calculations of properties of monovalent atoms with the configuration-interaction approach that is applicable for many-electron systems. The method is applied to Mg, Ca, Sr, Zn, Cd, Ba, and Hg to evaluate ionization energies and low-lying energy levels.