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Large scale quantum chemistry with Tensor Processing Units

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arxiv 2202.01255 v3 pith:TOCPQNV2 submitted 2022-02-02 physics.comp-ph physics.chem-ph

Ryan Pederson , John Kozlowski , Ruyi Song , Jackson Beall , Martin Ganahl , Markus Hauru , Adam G.M. Lewis , Yi Yao
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Shrestha Basu Mallick Volker Blum Guifre Vidal
This is my paper
classification physics.comp-phphysics.chem-ph
keywords conventionalprocessingscaletensorunitsaccelerateaccessibleaccomplish
verification ladder T0 review T1 audit T2 compute T3 formal
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We demonstrate the use of Google's 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 towards accessible and systematic use of conventional DFT, free of any system-specific constraints, at unprecedented scales.

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