The Numerically-Exact Relativistic Many-Body Electronic Structure of Heavy Elements project is a collaborative effort focused on development of a completely new and novel computational tool that enables, for the first time, fully-predictive calculations on molecules containing f-block elements. This effort includes high-performance distributed and heterogenous computing to assist with tuning the implementation of novel methods for execution on large-scale HPC platforms, including exascale machines.
This effort enables advances in global needs involving Rare Earth Elements (REEs) and actinides. REEs are essential in applied technologies that include communications, computing, medical capabilities, green energy, and defense. Actinides are amongst the least studied elements, with many being essential in nuclear efforts relevant to defense, energy, and medical treatments.