A posteriori error estimate and adaptivity for QM/MM models of crystalline defects
DOI10.1016/J.CMA.2024.117097MaRDI QIDQ6566079FDOQ6566079
Authors: Yangshuai Wang, James R. Kermode, C. Ortner, Lei Zhang
Publication date: 3 July 2024
Published in: Computer Methods in Applied Mechanics and Engineering (Search for Journal in Brave)
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Cites Work
- Title not available (Why is that?)
- Solving Nonlinear Equations with Newton's Method
- A fast sweeping method for Eikonal equations
- A Convergent Adaptive Algorithm for Poisson’s Equation
- Title not available (Why is that?)
- Fast Marching Methods
- Analysis of boundary conditions for crystal defect atomistic simulations
- QM/MM methods for crystalline defects. II: Consistent energy and force-mixing
- Quasi-continuum orbital-free density-functional theory: a route to multi-million atom non-periodic DFT calculation
- Atomic cluster expansion: completeness, efficiency and stability
- Some improvements of the fast marching method
- Hybrid finite-element/molecular-dynamics/electronic-density-functional approach to materials simulations on parallel computers
- Simplified LCAO Method for the Periodic Potential Problem
- QM/MM methods for crystalline defects. I: Locality of the tight binding model
- Geometry equilibration of crystalline defects in quantum and atomistic descriptions
- A Framework for a Generalization Analysis of Machine-Learned Interatomic Potentials
- A posteriori error estimates for adaptive QM/MM coupling methods
- Point defects in tight binding models for insulators
- Thermodynamic limit of crystal defects with finite temperature tight binding
- Adaptive QM/MM coupling for crystalline defects
- A mathematical introduction to electronic structure theory
- Moment tensor potentials: a class of systematically improvable interatomic potentials
- Electronic Structure
- A sublinear-scaling approach to density-functional-theory analysis of crystal defects
- Locality of interatomic forces in tight binding models for insulators
- Analysis of cell size effects in atomistic crack propagation
- Elastic Far-Field Decay from Dislocations in Multilattices
- QM/MM Methods for Crystalline Defects. Part 3: Machine-Learned MM Models
- A theoretical case study of the generalization of machine-learned potentials
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