Many-Body Quantum Chemistry on Massively Parallel Computers

Creators: Calvin, Justus A.; Peng, Chong; Rishi, Varun; Kumar, Ashutosh; Valeev, Edward F.

Abstract

The deployment of many-body quantum chemistry methods onto massively parallel high-performance computing (HPC) platforms is reviewed. The particular focus is on highly accurate methods that have become popular in predictive description of chemical phenomena, such as the coupled-cluster method. The account of relevant literature is preceded by a discussion of the modern and near-future HPC landscape and the relevant computational traits of the many-body methods, in their canonical and reduced-scaling formulations, that underlie the challenges in their HPC realization.

Additional Information

© 2020 American Chemical Society. Received: January 3, 2020; Published: December 11, 2020. This work was supported by the U.S. National Science Foundation (awards 1550456, 1800348, and 1931347) and 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. This work used resources of the OLCF at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract DE-AC05-00OR22725. This research used resources of the ALCF, which is a DOE Office of Science User Facility supported under Contract DE-AC02-06CH11357. We also acknowledge Advanced Research Computing at Virginia Tech (www.arc.vt.edu) for providing computational resources and technical support that have contributed to the results reported within this paper. The authors declare no competing financial interest.

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Resource type: Journal Article
Publisher: American Chemical Society
Published in: Chemical Reviews, 121(3), 1203-1231, ISSN: 0009-2665.