QM/MM Methods for Crystalline Defects. Part 2: Consistent Energy and Force-Mixing
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Publication:5737748
DOI10.1137/15M1041250zbMath1369.82019arXiv1509.06627MaRDI QIDQ5737748
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
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Related Items (16)
Analysis of boundary conditions for crystal defect atomistic simulations ⋮ A Framework for a Generalization Analysis of Machine-Learned Interatomic Potentials ⋮ 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 ⋮ The Effect of Crystal Symmetries on the Locality of Screw Dislocation Cores ⋮ 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 ⋮ Locality of the Thomas-Fermi-von Weizsäcker equations ⋮ Locality of interatomic interactions in self-consistent tight binding models ⋮ Thermodynamic limit of crystal defects with finite temperature tight binding ⋮ QM/MM Methods for Crystalline Defects. Part 1: Locality of the Tight Binding Model ⋮ Sharp Uniform Convergence Rate of the Supercell Approximation of a Crystalline Defect ⋮ 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
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
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