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.
Adaptive finite-element method for electronic-structure calculations,
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Develops matrix-free algorithms for sparse multi-vector operations (SpMM, projections, post-multiplication) in deal.II, achieving 157 GFlop/s on Cascade Lake with reported scaling.
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Algorithms and data structures for matrix-free finite element operators with MPI-parallel sparse multi-vectors
Develops matrix-free algorithms for sparse multi-vector operations (SpMM, projections, post-multiplication) in deal.II, achieving 157 GFlop/s on Cascade Lake with reported scaling.