Evaluation of the $\text{Breit-Hartree}$ contribution to the total energy of open atomic shells

Abstract

In this work the $\text{Breit-Hartree}$ interaction, as the lowest order relativistic correction to the $\text{Coulomb}$ interaction, is extensively analyzed in the framework of relativistic $\text{Density Functional Theory}$. Its relation to the magnetostatic dipole-dipole interaction is recapitulated, and its contribution to the total energy of the ground state of an atom or ion is investigated analytically and numerically. Specifically, an atom or ion is treated as a hollow sphere in zeroth order with a magnetization density solely generated by the spin density of open atomic shells. An analytical solution is derived for a radially dependent magnetization density within a spherical volume and implemented in $\mathrm{C}\text{++}$ and $\mathrm{M}\mathrm{ATLAB}$. The $\text{Breit-Hartree}$ contribution is calculated for an ${\text{Mn}}^{2+}$ and a ${\text{Gd}}^{3+}$ ion and compared with the second order $\textit{M}\hspace{-0.8mm}\require{cancel}\cancel{o}\hspace{-0.8mm}\textit{ller-Plesset}$ correlation energy correction. Additionally, the result for the ${\text{Gd}}^{3+}$ ion is discussed against the backdrop of experimental data and an improvement in experimental data prediction is shown. Moreover, the applicability of the $\text{Breit-Hartree}$ contribution for atoms, ions and solid states is presented and a suggestion for further calculations of this correction for atoms and ions is submitted.

bachelor thesis with 127 pages, $\mathrm{M}\mathrm{ATLAB}$- and $\mathrm{C}\text{++}$-scripts available on request