Locality of interatomic interactions in self-consistent tight binding models
From MaRDI portal
Publication:2022692
DOI10.1007/s00332-020-09651-8zbMath1462.74017arXiv2004.09323OpenAlexW3101200162MaRDI QIDQ2022692
Publication date: 29 April 2021
Published in: Journal of Nonlinear Science (Search for Journal in Brave)
Full work available at URL: https://arxiv.org/abs/2004.09323
Theories of fracture and damage (74A45) Continuum models (systems of particles, etc.) arising in equilibrium statistical mechanics (82B21) Molecular, statistical, and kinetic theories in solid mechanics (74A25)
Related Items
Body-ordered approximations of atomic properties ⋮ A Posteriori Error Estimates for Adaptive QM/MM Coupling Methods
Cites Work
- Unnamed Item
- Asymptotic behaviour of eigenfunctions for multiparticle Schrödinger operators
- Thermodynamic limit of crystal defects with finite temperature tight binding
- QM/MM Methods for Crystalline Defects. Part 1: Locality of the Tight Binding Model
- MATHEMATICAL MODELING OF POINT DEFECTS IN MATERIALS SCIENCE
- Density functional tight binding
- Updating the Inverse of a Matrix
- Electronic structure of smoothly deformed crystals: Cauchy-born rule for the nonlinear tight-binding model
- The Kohn-Sham equation for deformed crystals
- Geometry equilibration of crystalline defects in quantum and atomistic descriptions
- Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials
- Electronic Structure
- QM/MM Methods for Crystalline Defects. Part 2: Consistent Energy and Force-Mixing