Geometry equilibration of crystalline defects in quantum and atomistic descriptions

DOI10.1142/S0218202519500131zbMath1469.82032arXiv1709.02770OpenAlexW2963935241WikidataQ128435541 ScholiaQ128435541MaRDI QIDQ5237781

Huajie Chen, Christoph Ortner, Faizan Q. Nazar

Publication date: 18 October 2019

Published in: Mathematical Models and Methods in Applied Sciences (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1709.02770

zbMATH Keywords

regularitydefectscrystal latticesdislocations

Mathematics Subject Classification ID

Variational methods for problems in mechanics (70G75) Energy minimization in equilibrium problems in solid mechanics (74G65) Statistical mechanics of crystals (82D25) Stability and convergence of numerical methods for ordinary differential equations (65L20) Error bounds for numerical methods for ordinary differential equations (65L70) Statics (70C20)

Related Items (16)

Body-ordered approximations of atomic properties ⋮ A Framework for a Generalization Analysis of Machine-Learned Interatomic Potentials ⋮ QM/MM Methods for Crystalline Defects. Part 3: Machine-Learned MM Models ⋮ A theoretical case study of the generalization of machine-learned potentials ⋮ Adaptive multigrid strategy for geometry optimization of large-scale three dimensional molecular mechanics ⋮ Stability of the minimum energy path ⋮ Mathematical methods in quantum chemistry. Abstracts from the workshop held March 18--24, 2018 ⋮ Adaptive QM/MM coupling for crystalline defects ⋮ Locality of the Thomas-Fermi-von Weizsäcker equations ⋮ QM/MM Methods for Crystalline Defects. Part 2: Consistent Energy and Force-Mixing ⋮ Locality of interatomic interactions in self-consistent tight binding models ⋮ QM/MM Methods for Crystalline Defects. Part 1: Locality of the Tight Binding Model ⋮ Point defects in tight binding models for insulators ⋮ Geometry equilibration of crystalline defects in quantum and atomistic descriptions ⋮ Locality of interatomic forces in tight binding models for insulators ⋮ A Posteriori Error Estimates for Adaptive QM/MM Coupling Methods

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