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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
Xiaoxin Lu1, Julien Yvonnet2, Leonidas Papadopoulos3
1Shenzhen Institute of advanced electronic materials, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen 518103, China.
A novel machine learning approach accelerates complex nonlinear multiscale simulations. This data-driven method significantly reduces computation time for analyzing random heterogeneous structures and propagating uncertainties.
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