A new high-performance framework combining R-ChFSI, mixed-precision computation, and compressed communication enables exascale fully relativistic pseudopotential DFT calculations for systems up to 100,000 electrons.
Modeling dilute solutions using first-principles molecular dynamics: computing more than a million atoms with over a million cores,
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Towards exascale fully relativistic pseudopotential density functional theory calculations enabled by mixed-precision computation and compressed-communication using residual based subspace iteration
A new high-performance framework combining R-ChFSI, mixed-precision computation, and compressed communication enables exascale fully relativistic pseudopotential DFT calculations for systems up to 100,000 electrons.