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Nov 17, 2020

Researcher sets record for quantum chemistry calculation

Posted by in categories: biotech/medical, chemistry, food, information science, quantum physics, supercomputing

A researcher from The Australian National University (ANU) has used one of the most powerful supercomputers in the world to predict the quantum mechanical properties of large molecular systems with an accuracy that surpasses all previous experiments.

Calculations of this type have the potential to solve important problems in , fuel production, water purification, and the manufacturing of medicines, foods, textiles, and consumer goods.

By running his on the Summit supercomputer at the Oak Ridge National Lab in the U.S., Dr. Giuseppe Barca has broken the for the largest Hartree-Fock ever performed, setting new standards in High-Performance Computing.

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