A topological method defines local entanglements via Gaussian Linking Number, locates force centers, and distills CGMD polymer networks into efficient discrete network models reproducing virial stress predictions.
Finite element methods in ab initio electronic structure calculations,
3 Pith papers cite this work. Polarity classification is still indexing.
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MD simulations of Pd yield nucleation rate maximum of 4e35 m^{-3}s^{-1} at 0.5 Tm, diffusion-limited growth, TTT nose at 100 ps, and reproduce experimental onset at 5e11 K/s cooling, indicating homogeneous nucleation.
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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Crystallisation kinetics of supercooled liquid palladium
MD simulations of Pd yield nucleation rate maximum of 4e35 m^{-3}s^{-1} at 0.5 Tm, diffusion-limited growth, TTT nose at 100 ps, and reproduce experimental onset at 5e11 K/s cooling, indicating homogeneous nucleation.
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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.