Large Scale Quantum Chemistry with Tensor Processing Units

doi:10.1021/acs.jctc.2c00876

Large Scale Quantum Chemistry with Tensor Processing Units

2022-12-12

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Shrestha Basu Mallick

DOI：10.1021/acs.jctc.2c00876

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Abstract

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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.

Keywords:

DENSITY-FUNCTIONAL CALCULATIONS

PERFORMANCE

ORIGINS

Large Scale Quantum Chemistry with Tensor Processing Units

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