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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
M J Harvey1, G De Fabritiis, G Giupponi
1Information and Communications Technologies, Imperial College London, South Kensington, London SW7 2AZ, United Kingdom. m.j.harvey@imperial.ac.uk
New lattice-Boltzmann simulations on Cell processors show significant speed-ups for fluid dynamics. Careful attention to IEEE 754 rounding modes is crucial for accuracy, alongside double-precision support.
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