A posteriori error estimate and adaptivity for QM/MM models of crystalline defects

DOI10.1016/j.cma.2024.117097MaRDI QIDQ6566079

James R. Kermode, Christoph Ortner, Lei Zhang, Yangshuai Wang

Publication date: 3 July 2024

Published in: Computer Methods in Applied Mechanics and Engineering (Search for Journal in Brave)

zbMATH Keywords

adaptive algorithma posteriori error estimatecrystal defectsQM/MM couplingmachine-learned interatomic potentials

Mathematics Subject Classification ID

Stability and convergence of numerical methods for initial value and initial-boundary value problems involving PDEs (65M12) Crystals in solids (74N05) Numerical and other methods in solid mechanics (74S99) Computational molecular dynamics in statistical mechanics (82M37)

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