@inbook {,
	title = {An Introduction to High Performance Computing and Its Intersection with Advances in Modeling Rare Earth Elements and Actinides},
	booktitle = {Rare Earth Elements and Actinides: Progress in Computational Science Applications},
	volume = {1388},
	year = {2021},
	month = {2021-10},
	pages = {3-53},
	publisher = {American Chemical Society},
	organization = {American Chemical Society},
	chapter = {1},
	address = {Washington, DC},
	abstract = {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.},
	keywords = {actinide, Computational modeling, HPC, REE},
	isbn = {ISBN13: 9780841298255 eISBN: 9780841298248},
	doi = {10.1021/bk-2021-1388.ch001},
	url = {https://pubs.acs.org/doi/10.1021/bk-2021-1388.ch001},
	author = {Deborah A. Penchoff and Edward Valeev and Heike Jagode and Piotr Luszczek and Anthony Danalis and George Bosilca and Robert J. Harrison and Jack Dongarra and Theresa L. Windus}
}
@inbook {1213,
	title = {Interoperable Convergence of Storage, Networking, and Computation},
	booktitle = {Advances in Information and Communication: Proceedings of the 2019 Future of Information and Communication Conference (FICC)},
	number = {2},
	year = {2020},
	pages = {667-690},
	publisher = {Springer International Publishing},
	organization = {Springer International Publishing},
	abstract = {In every form of digital store-and-forward communication, intermediate forwarding nodes are computers, with attendant memory and processing resources. This has inevitably stimulated efforts to create a wide-area infrastructure that goes beyond simple store-and-forward to create a platform that makes more general and varied use of the potential of this collection of increasingly powerful nodes. Historically, these efforts predate the advent of globally routed packet networking. The desire for a converged infrastructure of this kind has only intensified over the last 30 years, as memory, storage, and processing resources have increased in both density and speed while simultaneously decreasing in cost. Although there is a general consensus that it should be possible to define and deploy such a dramatically more capable wide-area platform, a great deal of investment in research prototypes has yet to produce a credible candidate architecture. Drawing on technical analysis, historical examples, and case studies, we present an argument for the hypothesis that in order to realize a distributed system with the kind of convergent generality and deployment scalability that might qualify as "future-defining," we must build it from a small set of simple, generic, and limited abstractions of the low level resources (processing, storage and network) of its intermediate nodes.},
	keywords = {active networks, distributed cloud, distributed processing, distributed storage, edge computing, network convergence, network layering, scalability},
	isbn = {978-3-030-12385-7},
	author = {Micah Beck and Terry Moore and Piotr Luszczek and Anthony Danalis},
	editor = {Kohei Arai and Rahul Bhatia}
}
@article {icl:646,
	title = {Impact of Kernel-Assisted MPI Communication over Scientific Applications: CPMD and FFTW},
	journal = {18th EuroMPI},
	year = {2011},
	month = {2011-09},
	pages = {247-254},
	publisher = {Springer},
	address = {Santorini, Greece},
	keywords = {dague},
	author = {Teng Ma and Aurelien Bouteiller and George Bosilca and Jack Dongarra},
	editor = {Yiannis Cotronis and Anthony Danalis and Dimitrios S. Nikolopoulos and Jack Dongarra}
}
