249 citations · 279 across the 40 of their papers we have counts for
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Efficient a Posteriori Error Control of a Consistent Atomistic/Continuum Coupling Method for Two Dimensional Crystalline Defects
Yangshuai Wang, Hao Wang
Adaptive atomistic/continuum (a/c) coupling method is an important method for the simulation of material and atomistic systems with defects to achieve the balance of accuracy and e…
Higher-order Far-field Boundary Conditions for Crystalline Defects
Julian Braun, Christoph Ortner, Yangshuai Wang +1
Crystalline materials exhibit long-range elastic fields due to the presence of defects, leading to significant domain size effects in atomistic simulations. A rigorous far-field ex…
A Posteriori Error Estimate and Adaptivity for QM/MM Models of Crystalline Defects
Yangshuai Wang, James R. Kermode, Christoph Ortner +1
Hybrid quantum/molecular mechanics (QM/MM) models play a pivotal role in molecular simulations. These models provide a balance between accuracy, surpassing pure MM models, and comp…
A framework for a generalisation analysis of machine-learned interatomic potentials
Christoph Ortner, Yangshuai Wang
Machine-learned interatomic potentials (MLIPs) and force fields (i.e. interaction laws for atoms and molecules) are typically trained on limited data-sets that cover only a very sm…