QM/MM Methods for Crystalline Defects. Part 2: Consistent Energy and Force-Mixing

DOI10.1137/15M1041250zbMath1369.82019arXiv1509.06627MaRDI QIDQ5737748

Christoph Ortner, Huajie Chen

Publication date: 30 May 2017

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

Full work available at URL: https://arxiv.org/abs/1509.06627

zbMATH Keywords

convergence rates; energy-based; force-based; QM/MM coupling

Mathematics Subject Classification ID

65N12: Stability and convergence of numerical methods for boundary value problems involving PDEs

82-02: Research exposition (monographs, survey articles) pertaining to statistical mechanics

81V45: Atomic physics

65N25: Numerical methods for eigenvalue problems for boundary value problems involving PDEs

70C20: Statics

Related Items

The Effect of Crystal Symmetries on the Locality of Screw Dislocation Cores, Locality of interatomic forces in tight binding models for insulators, A Posteriori Error Estimates for Adaptive QM/MM Coupling Methods, A Posteriori Error Estimate and Adaptive Mesh Refinement Algorithm for Atomistic/Continuum Coupling with Finite Range Interactions in Two Dimensions, Sharp Uniform Convergence Rate of the Supercell Approximation of a Crystalline Defect, Geometry equilibration of crystalline defects in quantum and atomistic descriptions, A Framework for a Generalization Analysis of Machine-Learned Interatomic Potentials, QM/MM Methods for Crystalline Defects. Part 3: Machine-Learned MM Models, Analysis of boundary conditions for crystal defect atomistic simulations, Locality of the Thomas-Fermi-von Weizsäcker equations, Thermodynamic limit of crystal defects with finite temperature tight binding, Adaptive QM/MM coupling for crystalline defects, Locality of interatomic interactions in self-consistent tight binding models, QM/MM Methods for Crystalline Defects. Part 1: Locality of the Tight Binding Model

Uses Software

• DL-FIND
• ChemShell

Cites Work

• Analysis of boundary conditions for crystal defect atomistic simulations
• Justification of the Cauchy-Born approximation of elastodynamics
• Coupling a reactive potential with a harmonic approximation for atomistic simulations of material failure
• QM/MM Methods for Crystalline Defects. Part 1: Locality of the Tight Binding Model
• On the stability of Bravais lattices and their Cauchy–Born approximations
• A priori and a posteriori analysis of the quasinonlocal quasicontinuum method in 1D
• Geometry equilibration of crystalline defects in quantum and atomistic descriptions
• Analysis of an energy-based atomistic/continuum approximation of a vacancy in the 2D triangular lattice
• Atomistic-to-continuum coupling
• Hybrid finite-element/molecular-dynamics/electronic-density-functional approach to materials simulations on parallel computers