Drift-React produces full minimum energy pathways for reactions in a single step via SE(3) drifting fields, matching TS accuracy of iterative models with orders-of-magnitude speedup on Transition1x and Halo8 datasets.
Linear scaling electronic structure methods.Reviews of Modern Physics, 71(4):1085–1123, July 1999
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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.
SALMON 2.3 implements divide-and-conquer DFT ground-state initialization with orbital reconstruction, achieving linear scaling and enabling real-time TDDFT on systems up to 4134 atoms.
citing papers explorer
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Drift-React: One-step Generation of Reaction Pathways via SE(3) Drifting Fields
Drift-React produces full minimum energy pathways for reactions in a single step via SE(3) drifting fields, matching TS accuracy of iterative models with orders-of-magnitude speedup on Transition1x and Halo8 datasets.
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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.
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SALMON 2.3: Implementation of divide-and-conquer ground-state initialization for large-scale real-time TDDFT
SALMON 2.3 implements divide-and-conquer DFT ground-state initialization with orbital reconstruction, achieving linear scaling and enabling real-time TDDFT on systems up to 4134 atoms.