Large Scale Quantum Chemistry with Tensor Processing Units.
Publication
, Journal Article
Pederson, R; Kozlowski, J; Song, R; Beall, J; Ganahl, M; Hauru, M; Lewis, AGM; Yao, Y; Mallick, SB; Blum, V; Vidal, G
Published in: Journal of chemical theory and computation
January 2023
We demonstrate the use of Googles cloud-based Tensor Processing Units (TPUs) to accelerate and scale up conventional (cubic-scaling) density functional theory (DFT) calculations. Utilizing 512 TPU cores, we accomplish the largest such DFT computation to date, with 247848 orbitals, corresponding to a cluster of 10327 water molecules with 103270 electrons, all treated explicitly. Our work thus paves the way toward accessible and systematic use of conventional DFT, free of any system-specific constraints, at unprecedented scales.
Duke Scholars
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Published In
Journal of chemical theory and computation
DOI
EISSN
1549-9626
ISSN
1549-9618
Publication Date
January 2023
Volume
19
Issue
1
Start / End Page
25 / 32
Related Subject Headings
- Chemical Physics
- 3407 Theoretical and computational chemistry
- 3406 Physical chemistry
- 0803 Computer Software
- 0601 Biochemistry and Cell Biology
- 0307 Theoretical and Computational Chemistry
Citation
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ICMJE
MLA
NLM
Pederson, R., Kozlowski, J., Song, R., Beall, J., Ganahl, M., Hauru, M., … Vidal, G. (2023). Large Scale Quantum Chemistry with Tensor Processing Units. Journal of Chemical Theory and Computation, 19(1), 25–32. https://doi.org/10.1021/acs.jctc.2c00876
Pederson, Ryan, John Kozlowski, Ruyi Song, Jackson Beall, Martin Ganahl, Markus Hauru, Adam G. M. Lewis, et al. “Large Scale Quantum Chemistry with Tensor Processing Units.” Journal of Chemical Theory and Computation 19, no. 1 (January 2023): 25–32. https://doi.org/10.1021/acs.jctc.2c00876.
Pederson R, Kozlowski J, Song R, Beall J, Ganahl M, Hauru M, et al. Large Scale Quantum Chemistry with Tensor Processing Units. Journal of chemical theory and computation. 2023 Jan;19(1):25–32.
Pederson, Ryan, et al. “Large Scale Quantum Chemistry with Tensor Processing Units.” Journal of Chemical Theory and Computation, vol. 19, no. 1, Jan. 2023, pp. 25–32. Epmc, doi:10.1021/acs.jctc.2c00876.
Pederson R, Kozlowski J, Song R, Beall J, Ganahl M, Hauru M, Lewis AGM, Yao Y, Mallick SB, Blum V, Vidal G. Large Scale Quantum Chemistry with Tensor Processing Units. Journal of chemical theory and computation. 2023 Jan;19(1):25–32.
Published In
Journal of chemical theory and computation
DOI
EISSN
1549-9626
ISSN
1549-9618
Publication Date
January 2023
Volume
19
Issue
1
Start / End Page
25 / 32
Related Subject Headings
- Chemical Physics
- 3407 Theoretical and computational chemistry
- 3406 Physical chemistry
- 0803 Computer Software
- 0601 Biochemistry and Cell Biology
- 0307 Theoretical and Computational Chemistry