Point defects in tight binding models for insulators
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Numerical solutions to equations with linear operators (65J10) Stability and convergence of numerical methods for boundary value problems involving PDEs (65N12) Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25) Crystalline structure (74E15) Energy minimization in equilibrium problems in solid mechanics (74G65) Atomic physics (81V45) Lattice systems (Ising, dimer, Potts, etc.) and systems on graphs arising in equilibrium statistical mechanics (82B20)
Abstract: We consider atomistic geometry relaxation in the context of linear tight binding models for point defects. A limiting model as Fermi-temperature is sent to zero is formulated, and an exponential rate of convergence for the nuclei configuration is established. We also formulate the thermodynamic limit model at zero Fermi-temperature, extending the results of [H. Chen, J. Lu, C. Ortner. Arch. Ration. Mech. Anal., 2018]. We discuss the non-trivial relationship between taking zero temperature and thermodynamic limits in the finite Fermi-temperature models.
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Cited in
(14)- Perturbation of the surface density of electronic states by point defects: Connection with isoenergetic curve topology
- Thermodynamic limit of crystal defects with finite temperature tight binding
- Locality of interatomic interactions in self-consistent tight binding models
- Body-ordered approximations of atomic properties
- Quasiparticle Calculations for Point Defects at Semiconductor Surfaces
- Locality of interatomic forces in tight binding models for insulators
- Gap localization of multiple TE‐Modes by arbitrarily weak defects
- Gap localization of TE‐modes by arbitrarily weak defects
- Electronic structures near unmovable nodal points and lines in two-dimensional materials
- 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
- A posteriori error estimate and adaptivity for QM/MM models of crystalline defects
- Self-consistent Coulomb interactions for machine learning interatomic potentials
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