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Relativistic Density Functional Theory: Efficient Methods for Molecules and Materials

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Relativity is decisive for atomic configurations, bond lengths, binding energies, and many other properties of heavy-element compounds. Relativistic effects can be understood in terms of the relativity-induced contraction of s and p orbitals, the concomitant increased shielding of the nuclear field, and the resulting expansion of d and f manifolds. In addition to these kinematic effects, spin-orbit interaction as the second important relativistic effect is already noticeable in spectra of light elements. For heavy elements, spin-orbit effects become essential for the valence electronic structure; as they compare in magnitude to the Coulomb interaction of valence electrons.