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math.NA2022★ 1 cited
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…
physics.comp-ph2022
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…