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HPC software for powerful quantum chemistry simulations

Sunway TaihuLight is simulating quantum chemistry reactions at unseen scales.Credit: HFNL

Researchers led by Jin-Long Yang are developing code that is moving the scope of precise atomic-level quantum chemistry simulations up to a few hundred thousand atoms, making it possible to simulate bulk material quantum dynamics with atomic precision for the first time.

“We are applying high-performance computing to quantum chemistry with the goal of realizing large-scale and high-precision first-principles calculations,” says Yang, head of the Division of Theoretical and Computational Science.

Using Sunway TaihuLight, a supercomputer with 10 million Chinese-designed processors and a unique master-slave processor architecture for high internal parallelization, the team has developed its own code for efficiently running quantum chemistry algorithms and simulating chemical reaction phenomena at previously unseen scales.

“High-precision quantum chemistry and materials science simulations on other platforms and software have so far been limited to thousands of atoms,” says lead code developer, Wei Hu. “To simulate systems of hundreds of thousands of atoms and their quantum interactions, we need new code that can use as many parallel processor cores as possible.”

These new code packages are now available to any researcher and can simulate a large system of thousands of atoms in just 10 minutes. Such previously unattainable simulations represent a tremendous boost in the search and design of new functional materials.

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