Modeling Rare Earth Elements (REEs) and actinides is critical in nuclear and radiochemical applications. REEs and actinides are essential in national security and societal needs, including green energy, technology, defense, and medical applications. High Performance Computing (HPC) has been vital in advances in modeling these elements. However, challenges from a hardware-software ecosystem out-of-balance limit efficiency in modeling performance since the software needed for molecular modeling has not advanced at the same rapid pace as hardware. Strategies for efficient modeling as we enter the HPC Exascale era will be shown with mapping efforts applied to separations of REEs and actinides from data obtained with ab initio methods and machine learning. An update on the state-of-the-art HPC global resources in 2022 will be discussed, including the latest rankings from the Top500 List, resources distribution, and performance of the latest HPC systems.

High Performance Computing Applications in Modeling Rare Earth Elements and Actinides in 2022

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.