Communications of the ACM
Researcher Sets Record for Quantum Chemistry Calculation
"The new algorithm brings quantum mechanical calculations to the next level," says Giuseppe Barca of Australian National University.
Credit: Australian National University
Researcher Giuseppe Barca at Australian National University has broken the world record for the largest Hartree-Fock calculation, using a supercomputer to predict the quantum mechanical properties of large molecular systems. Barca ran his algorithm on the Summit system at the U.S. Department of Energy's Oak Ridge National Laboratory. The calculation ran for slightly more than 30 minutes, using 26,268 Nvidia V100 graphics processing units, and modeled 20,063 water molecules at a previously impossible resolution.
The work is described in "Scaling the Hartree-Fock Matrix Build on Summit," presented at the International Conference for High Performance Computing, Networking, Storage, and Analysis.
"The new algorithm brings quantum mechanical calculations to the next level in terms of molecular sizes, enabling us to reach scales so large they belong to the domains of biology," Barca said. "Such computational predictions open entirely new research horizons in areas where experiments are too expensive or simply impracticable. This result sets the benchmark for comparison for years to come."
From Australian National University
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