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

Deborah A. Penchoff; Edward Valeev; Heike Jagode; Piotr Luszczek; Anthony Danalis; George Bosilca; Robert J. Harrison; Jack Dongarra; Theresa L. Windus

doi:10.1021/bk-2021-1388.ch001

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

Deborah A. Penchoff, Edward Valeev, Heike Jagode, Piotr Luszczek, Anthony Danalis, George Bosilca, Robert J. Harrison, Jack Dongarra, Theresa L. Windus

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

5 Scopus citations

Abstract

Advances and Challenges in Nuclear and Radiochemistry. Rare earth elements (REEs) and actinides are critical to electronics, communication, military applications, and green energy systems. They also play a large role in nuclear waste challenges with critical national importance. Actinides are still among some of the least studied elements in the periodic table, due to their short half-lives and radioactivity, which demand expert facilities for research. Computational modeling greatly aids in understanding REEs and actinides; however, electronic structure modeling of these elements presents limitations. High Performance Computing (HPC) has had a direct impact not only on technical advances and access to information on a global scale but also on investigations of REEs and actinides. This work discusses recent advances in molecular and data driven modeling that are essential to the study of REEs and actinides, effects of computational science in nuclear and radiochemical applications, and advances and challenges in the exascale era of supercomputing.

Original language	English
Title of host publication	ACS Symposium Series
Editors	Deborah A. Penchoff, Theresa L. Windus, Charles C. Peterson
Publisher	American Chemical Society
Pages	3-53
Number of pages	51
DOIs	https://doi.org/10.1021/bk-2021-1388.ch001
State	Published - 2021
Externally published	Yes

Publication series

Name	ACS Symposium Series
Volume	1388
ISSN (Print)	0097-6156
ISSN (Electronic)	1947-5918

Funding

The authors gratefully acknowledge Dr. Charles C. Peterson for sharing results from his work on ab initio calculations on lanthanum- and actinium-containing compounds. The authors also acknowledge Dr. Robert J. Hinde, Dr. George K. Schweitzer, Dr. Rose A. Boll, Dr. Laetitia Delmau, Dr. Paul D. Benny, and Dr. Howard L. Hall for useful discussions, and David Rogers for graphics design. The authors thank Eleigha M. Wrancher and Shelby Kemp for their contributions during their internships. Part of this research was supported by the Exascale Computing Project (17-SC-20-SC), a collaborative effort of the U.S. Department of Energy Office of Science and the National Nuclear Security Administration. The authors acknowledge support from the NWChemEx Exascale Computing Project from the U.S. Department of Energy (DOE) at Ames Laboratory under contract No. DE-AC02-07CH11358 and Brookhaven National Laboratory under Contract No. DE-SC0012704. The EPEXA project is supported by the National Science Foundation under grants OAC-1931387 at Stony Brook University, OAC1931347 at Virginia Tech, and ACI-1450300 at the University of Tennessee. Additionally, some of this material is based upon work supported in part by the National Science Foundation (NSF) under grant 1450429 “SI2-SSI: Collaborative Proposal: Performance Application Programming Interface for Extreme-scale Environments (PAPI-Ex)”, and grant 1642440 “SI2-SSE: PAPI Unifying Layer for Software-Defined Events (PULSE)”. This material is partially based upon work supported by the U.S. Department of Energy, under award number DE-AC05-00OR22725 "Sparse Iterative Solver Benchmarking and the SparseBench Project.” This work was also supported in part by NVIDIA Corporation.

Funders	Funder number
Performance Application Programming Interface for Extreme-scale Environments	DE-AC05-00OR22725, 1642440
National Science Foundation	OAC-1931387, OAC1931347
U.S. Department of Energy
National Nuclear Security Administration
Brookhaven National Laboratory	DE-SC0012704
NVIDIA
University of Tennessee	1450429, SI2-SSI
Virginia Polytechnic Institute and State University	ACI-1450300
Ames Laboratory	DE-AC02-07CH11358

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1021/bk-2021-1388.ch001

Cite this

Penchoff, D. A., Valeev, E., Jagode, H., Luszczek, P., Danalis, A., Bosilca, G., Harrison, R. J., Dongarra, J., & Windus, T. L. (2021). An Introduction to High Performance Computing and Its Intersection with Advances in Modeling Rare Earth Elements and Actinides. In D. A. Penchoff, T. L. Windus, & C. C. Peterson (Eds.), ACS Symposium Series (pp. 3-53). (ACS Symposium Series; Vol. 1388). American Chemical Society. https://doi.org/10.1021/bk-2021-1388.ch001

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abstract = "Advances and Challenges in Nuclear and Radiochemistry. Rare earth elements (REEs) and actinides are critical to electronics, communication, military applications, and green energy systems. They also play a large role in nuclear waste challenges with critical national importance. Actinides are still among some of the least studied elements in the periodic table, due to their short half-lives and radioactivity, which demand expert facilities for research. Computational modeling greatly aids in understanding REEs and actinides; however, electronic structure modeling of these elements presents limitations. High Performance Computing (HPC) has had a direct impact not only on technical advances and access to information on a global scale but also on investigations of REEs and actinides. This work discusses recent advances in molecular and data driven modeling that are essential to the study of REEs and actinides, effects of computational science in nuclear and radiochemical applications, and advances and challenges in the exascale era of supercomputing.",

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language = "English",

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Penchoff, DA, Valeev, E, Jagode, H, Luszczek, P, Danalis, A, Bosilca, G, Harrison, RJ, Dongarra, J & Windus, TL 2021, An Introduction to High Performance Computing and Its Intersection with Advances in Modeling Rare Earth Elements and Actinides. in DA Penchoff, TL Windus & CC Peterson (eds), ACS Symposium Series. ACS Symposium Series, vol. 1388, American Chemical Society, pp. 3-53. https://doi.org/10.1021/bk-2021-1388.ch001

An Introduction to High Performance Computing and Its Intersection with Advances in Modeling Rare Earth Elements and Actinides. / Penchoff, Deborah A.; Valeev, Edward; Jagode, Heike et al.
ACS Symposium Series. ed. / Deborah A. Penchoff; Theresa L. Windus; Charles C. Peterson. American Chemical Society, 2021. p. 3-53 (ACS Symposium Series; Vol. 1388).

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

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AU - Danalis, Anthony

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

Abstract

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UN SDGs

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