Modeling environment effect on heavy-element compounds
Résumé
Modeling the behavior of molecular complexes containing one or more heavy elements by means of electronic structure calculations, in particular when attempting to understand their molecular properties, is a very challenging task since one has to account not only for electron correlation and relativistic effects but in many cases consider the effect of other species in their vicinity as well. In this chapter, we address how such environment effects can be taken into account in a computationally efficient manner through different flavors of so-called embedding theories, underscoring the applicability, strengths, and weaknesses of the most commonly used approaches.