Estimation of correlation energy for excited-states of atoms

TL;DR

This paper estimates the correlation energies of excited-state atoms by modeling the Coulomb hole, ensuring charge neutrality, building on previous methods to improve understanding of atomic excited states.

Contribution

It introduces a model fixing the Coulomb hole parameter to satisfy charge neutrality for excited atoms, extending prior work on correlation energy estimation.

Findings

Correlation energies are successfully estimated for various excited atoms.

The Coulomb hole model adheres to the charge neutrality constraint.

The method provides a consistent approach for excited-state energy calculations.

Abstract

The correlation energies of various atoms in their excited-states are estimated by modelling the Coulomb hole following the previous work by Chakravorty and Clementi. The parameter in the model is fixed by making the corresponding Coulomb hole to satisfy the exact constraint of charge neutrality.