Relativistic density functional theory with finite-light-speed correction for the Coulomb interaction: a non-relativistic-reduction based approach

TL;DR

This paper introduces a relativistic correction to density functional theory (DFT) accounting for finite light speed, leading to more accurate predictions of electronic structure in super-heavy elements like lawrencium.

Contribution

It develops a new relativistic DFT approach incorporating Breit correction via non-relativistic reduction, improving predictions for heavy element electronic configurations.

Findings

Correctly predicts the outermost electron of lawrencium as p orbital.

Provides explanation for lawrencium's anomalous ionization energy.

Offers a practical method for studying super-heavy element properties.

Abstract

The Breit correction, the finite-light-speed correction for the Coulomb interaction of the electron-electron interaction in $ O \left( 1/ c^2 \right) $, is introduced to density functional theory (DFT) based on the non-relativistic reduction with the local density approximation. Using this newly developed relativistic DFT, it is found that the possible outer-most electron of lawrencium atom is the $ p $ orbital instead of the $ d $ orbital, which is consistent with the previous calculations based on wave-function theory. A possible explanation of the anomalous behavior of its first ionization energy is also given. This DFT scheme provides a practical calculation method for the study of properties of super-heavy elements.