Locality of interatomic forces in tight binding models for insulators

DOI10.1051/m2an/2020020zbMath1466.74003arXiv1906.11740OpenAlexW3098535512MaRDI QIDQ4994018

Jack Thomas, Huajie Chen, Christoph Ortner

Publication date: 11 June 2021

Published in: ESAIM: Mathematical Modelling and Numerical Analysis (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1906.11740

zbMATH Keywords

point defecttight bindingFermi temperaturestrong localitysurface potential energy

Mathematics Subject Classification ID

Micromechanical theories (74A60) Molecular physics (81V55) Molecular, statistical, and kinetic theories in solid mechanics (74A25)

Related Items (6)

Atomic cluster expansion: completeness, efficiency and stability ⋮ Body-ordered approximations of atomic properties ⋮ A Framework for a Generalization Analysis of Machine-Learned Interatomic Potentials ⋮ QM/MM Methods for Crystalline Defects. Part 3: Machine-Learned MM Models ⋮ A theoretical case study of the generalization of machine-learned potentials ⋮ Point defects in tight binding models for insulators

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