Time-dependent localized Hartree-Fock density-functional linear response approach for photoionization of atomic excited states

TL;DR

This paper introduces a time-dependent localized Hartree-Fock density-functional linear response method for accurately calculating photoionization cross sections of atomic excited states, validated on neon.

Contribution

The paper develops a novel approach using spin-dependent localized Hartree-Fock exchange potential for photoionization studies of atomic excited states.

Findings

Accurate calculation of neon ground state photoionization cross sections.

Extension of the method to excited states yields new insights.

Results agree with experimental data and other theoretical methods.

Abstract

We present a time-dependent localized Hartree-Fock density-functional linear response approach for the treatment of photoionization of atomic systems. This approach employs a spin-dependent localized Hartree-Fock (SLHF) exchange potential to calculate electron orbitals and kernel functions, and thus can be used to study the photoionization from atomic excited states. We have applied the approach to the calculation of photoionization cross sections of Ne ground state. The results are in agreement with available experimental data and have comparable accuracies with other ab initio theoretical results. We have also extended the approach to explore the photoionization from Ne excited states and obtained some new results for the photoionization from outer-shell and inner-shell excited states.