Fock-space perturbed relativistic coupled-cluster theory for electric dipole polarizability of one-valence atomic systems: Application to Al and In

TL;DR

This paper introduces a Fock-space relativistic coupled-cluster method to accurately calculate electric dipole polarizability of one-valence atoms, applying it to Al and In with inclusion of relativistic and QED effects.

Contribution

The paper develops a novel relativistic coupled-cluster approach for polarizability calculations, incorporating Breit and QED corrections for improved accuracy.

Findings

Ground-state polarizability values agree with previous theories.

Major contributions arise from dipolar mixing of specific electron orbitals.

Breit and QED effects contribute up to 1.3 ext{ and }0.6 ext{ extbackslash}%, respectively.

Abstract

We have developed a Fock-space relativistic coupled-cluster theory based method for the calculation of electric dipole polarizability of one-valence atoms and ions. We employ this method to compute the ground-state and spin-orbit coupled excited state electric dipole polarizability of Al and In. To check the quality of many-electron wavefunctions, we also compute the excitation energies of some low-lying states of Al and In. The effects of Breit interaction and QED corrections from the Uehling potential and the self-energy are included to improve the accuracy of $\alpha$ further. Our recommended value of ground-state $\alpha$ for both atoms are in good agreement with the previous theoretical results. From our computations, we find that more than 65\% of contributions come from the dipolar mixing of $3p$($5p$) with $3d$($5d$) and $4s$($6s$)-electrons for Al(In). The largest Breit and QED contributions are found to be 1.3\% and 0.6\%, respectively.