An Introduction to High Performance Computing and Its Intersection with Advances in Modeling Rare Earth Elements and Actinides

Computationally driven solutions in nuclear and radiochemistry heavily depend on efficient modeling of Rare Earth Elements (REEs) and actinides. Accurate modeling of REEs and actinides faces challenges stemming from limitations from an imbalanced hardware-software ecosystem and its implications on inefficient use of High Performance Computing (HPC). This chapter provides a historical perspective on the evolution of HPC hardware, its intersectionality with domain sciences, the importance of benchmarks for performance, and an overview of challenges and advances in modeling REEs and actinides. This chapter intends to provide an introduction for researchers at the intersection of scientific computing, software development for HPC, and applied computational modeling of REEs and actinides. The chapter is structured in five sections. First, the Introduction includes subsections focusing on the Importance of REEs and Actinides (1.1), Hardware, Software, and the HPC Ecosystem (1.2), and Electronic Structure Modeling of REEs and Actinides (1.3). Second, a section in High Performance Computing focuses on the TOP500 (2.1), HPC Performance (2.2), HPC Benchmarks: Processing, Bandwidth, and Latency (2.3), and HPC Benchmarks and their Relationship to Chemical Modeling (2.4). Third, the Software Challenges and Advances focus on NWChem/NWChemEx (3.1), MADNESS (3.2), and MPQC (3.3). The fourth section provides a short overview of Artificial Intelligence in HPC applications relevant to nuclear and radiochemistry. The fifth section illustrates A Protocol to Evaluate Complexation Preferences in Separations of REEs and Actinides through Computational Modeling.