This project continues the development and application of quantum mechanical methods to obtain wavefunctions and properties of the most complicated atoms and ions (transition metals,lanthanides and actinides). These species, which constitute over half the periodic table, are technologically important in catalysis, advanced lighting sources, atomic clocks, nuclear waste, semi-conductor defects, rare-earth magnets, high temperature superconductors, plasma fusion devices, laser sources, MRI contrast agents, anti-hydrogen formation, etc.
Many of the techniques and details can be directly applied in molecular and condensed matter calculations for localized properties. Personnel get trained in developing computer codes, in analysis skills, and critical thinking, and generally go into private sector software jobs. There is a good "push-pull" relationship between the PI and experimenters in universities and national labs which has benefitted both parties. At times the PI has acted as a provider of last resort for properties of the most complicated atoms.
