First heterogeneous quantum-classical computation on FLiBe clusters for tritium binding using EWF partitioning and ext-SQD on IBM hardware matches FCI fragment energies within 0.3 kcal/mol MAD but shows 12-110 kcal/mol errors in conformational and binding differences due to fragment construction.
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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.
MD simulations of HCP Ti compression show elastic properties independent of size and rate while plastic deformation exhibits strong size-rate coupling, with larger systems yielding more stable dislocation activity.
citing papers explorer
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Quantum Computations on Fusion Blanket Molten Salts
First heterogeneous quantum-classical computation on FLiBe clusters for tritium binding using EWF partitioning and ext-SQD on IBM hardware matches FCI fragment energies within 0.3 kcal/mol MAD but shows 12-110 kcal/mol errors in conformational and binding differences due to fragment construction.
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Uniaxial compression of crystalline HCP titanium: an atomistic modelling study of size effects
MD simulations of HCP Ti compression show elastic properties independent of size and rate while plastic deformation exhibits strong size-rate coupling, with larger systems yielding more stable dislocation activity.