Near-Exact Non-relativistic Ionisation Energies for Many-Electron Atoms

TL;DR

This paper introduces a symmetry-dependent all-electron potential for many-electron atoms, enabling near-exact non-relativistic ionisation energy calculations that align well with experimental data.

Contribution

A novel symmetry-dependent potential that uniformly treats all atoms, improving the accuracy of ionisation energy predictions for atoms up to 103 electrons.

Findings

Ionisation energies closely match experimental data.

The potential effectively accounts for electron-electron interactions.

Higher-order effects and finite nuclear mass are analyzed.

Abstract

Electron-electron interactions and correlations form the basis of difficulties encountered in the theoretical solution of problems dealing with multi-electron systems. Accurate treatment of the electron-electron problem is likely to unravel some nice physical properties of matter embedded in the interaction. In an effort to tackle this many-body problem, a symmetry-dependent all electron potential generalised for an n-electron atom is suggested in this study. The symmetry dependence in the proposed potential hinges on an empirically determined angular momentum dependent partitioning fraction for the electron-electron interaction. With the potential, all atoms are treated in the same way regardless of whether they are open- or closed-shell using their system specific information. The non-relativistic groundstate ionisation potentials for atoms with up to 103 electrons generated using the all-electron potential are in reasonable agreement with the existing experimental and theoretical data. The effects of higher-order non-relativistic interactions as well as the finite nuclear mass of the atoms are also analysed.