Applying High Performance Computing (HPC) has been essential to advances in modeling systems containing Rare Earth Elements (REEs) and actinides. Predictive capabilities with sufficient accuracy and robustness to model large scale systems have faced limitations from an imbalanced hardware-software ecosystem. This presentation will include a historical perspective of HPC evolution since the 1990s, and HPC’s integration in modeling REE- and actinide-containing compounds relevant to nuclear and radiochemistry. An overview of challenges and advances in HPC applications in chemical modeling relevant to nuclear and radiochemistry, and extensions to data science and artificial intelligence will be presented.

High performance computing: Advances and challenges in modeling rare earth elements and actinides

ACS Fall 2021

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