QM/MM Methods for Crystalline Defects. Part 1: Locality of the Tight Binding Model

DOI10.1137/15M1022628zbMath1381.81012arXiv1505.05541MaRDI QIDQ2806407

Huajie Chen, Christoph Ortner

Publication date: 18 May 2016

Published in: Multiscale Modeling & Simulation (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1505.05541

zbMATH Keywords

tight bindingQM/MM couplingstrong localitycrystalline defects

Mathematics Subject Classification ID

Stability and convergence of numerical methods for boundary value problems involving PDEs (65N12) Computational methods for problems pertaining to quantum theory (81-08) Atomic physics (81V45) Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25)

Related Items (23)

Atomic cluster expansion: completeness, efficiency and stability ⋮ Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials ⋮ 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 ⋮ Polynomial approximation of symmetric functions ⋮ Thermodynamic limit of the transition rate of a crystalline defect ⋮ The Effect of Crystal Symmetries on the Locality of Screw Dislocation Cores ⋮ Incommensurate Heterostructures in Momentum Space ⋮ Adaptive QM/MM coupling for crystalline defects ⋮ A Posteriori Error Estimate and Adaptive Mesh Refinement Algorithm for Atomistic/Continuum Coupling with Finite Range Interactions in Two Dimensions ⋮ Blended Ghost Force Correction Method for 3D Crystalline Defects ⋮ Locality of the Thomas-Fermi-von Weizsäcker equations ⋮ QM/MM Methods for Crystalline Defects. Part 2: Consistent Energy and Force-Mixing ⋮ Electronic Density of States for Incommensurate Layers ⋮ Locality of interatomic interactions in self-consistent tight binding models ⋮ Thermodynamic limit of crystal defects with finite temperature tight binding ⋮ Analysis of an atomistic model for anti-plane fracture ⋮ 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

Uses Software

• LSMS
• Julia

Cites Work

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