Locality of interatomic interactions in self-consistent tight binding models

DOI10.1007/s00332-020-09651-8zbMath1462.74017arXiv2004.09323OpenAlexW3101200162MaRDI QIDQ2022692

Jack Thomas

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

zbMATH Keywords

stability conditionpoint defectenergy decompositioninsulatorstrong locality

Mathematics Subject Classification ID

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)

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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