Accurate Electronic Structure Calculations for Heavy Elements

Abstract: The presentation will be focused on the development and application of relativistic

electronic-structure methods aiming to extend accurate quantum chemistry to heavy

elements. An atomic mean-field spin-orbit approach within the exact two-component

theory has been developed together with accompanying coupled-cluster techniques

for both perturbative and variational treatments of spin-orbit coupling in atoms and

molecules. The applicability of these relativistic quantum-chemical methods is

demonstrated with example applications to lanthanide and actinide spectroscopy

pertinent to precision measurements and laser cooling of molecules.

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