Geometry equilibration of crystalline defects in quantum and atomistic descriptions
From MaRDI portal
Publication:5237781
DOI10.1142/S0218202519500131zbMath1469.82032arXiv1709.02770MaRDI 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
70G75: Variational methods for problems in mechanics
74G65: Energy minimization in equilibrium problems in solid mechanics
82D25: Statistical mechanics of crystals
65L20: Stability and convergence of numerical methods for ordinary differential equations
65L70: Error bounds for numerical methods for ordinary differential equations
70C20: Statics
Related Items
Locality of interatomic forces in tight binding models for insulators, A Posteriori Error Estimates for Adaptive QM/MM Coupling Methods, Geometry equilibration of crystalline defects in quantum and atomistic descriptions, QM/MM Methods for Crystalline Defects. Part 2: Consistent Energy and Force-Mixing, A Framework for a Generalization Analysis of Machine-Learned Interatomic Potentials, QM/MM Methods for Crystalline Defects. Part 3: Machine-Learned MM Models, Adaptive multigrid strategy for geometry optimization of large-scale three dimensional molecular mechanics, Locality of the Thomas-Fermi-von Weizsäcker equations, Mathematical methods in quantum chemistry. Abstracts from the workshop held March 18--24, 2018, Adaptive QM/MM coupling for crystalline defects, Locality of interatomic interactions in self-consistent tight binding models, Body-ordered approximations of atomic properties, QM/MM Methods for Crystalline Defects. Part 1: Locality of the Tight Binding Model, Point defects in tight binding models for insulators
Cites Work
- Unnamed Item
- Analysis of blended atomistic/continuum hybrid methods
- Analysis of boundary conditions for crystal defect atomistic simulations
- Existence and stability of a screw dislocation under anti-plane deformation
- Locality of the Thomas-Fermi-von Weizsäcker equations
- Theory-based benchmarking of the blended force-based quasicontinuum method
- Proof of the ionization conjecture in a reduced Hartree-Fock model
- A new approach to the modeling of local defects in crystals: The reduced Hartree-Fock case
- Thermodynamic limit of crystal defects with finite temperature tight binding
- Exponential polynomials
- Justification of the Cauchy-Born approximation of elastodynamics
- Atomistic/Continuum Blending with Ghost Force Correction
- 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
- MATHEMATICAL MODELING OF POINT DEFECTS IN MATERIALS SCIENCE
- Introduction to Elasticity Theory for Crystal Defects
- Regularity and Locality of Point Defects in Multilattices
- Geometry equilibration of crystalline defects in quantum and atomistic descriptions
- QM/MM Methods for Crystalline Defects. Part 2: Consistent Energy and Force-Mixing