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Everything about Tight binding

Model of electronic band structures of solids

In solid-state physics, the tight-binding model is an approach to the calculation of electronic band structure using an approximate set of wave functions based upon superposition of wave functions for isolated atoms located at each atomic site. The method is closely related to the LCAO method used in chemistry. Tight-binding models are applied to a wide variety of solids. The model gives good qualitative results in many cases and can be combined with other models that give better results where the tight-binding model fails. Though the tight-binding model is a one-electron model, the model also provides a basis for more advanced calculations like the calculation of surface states and application to various kinds of many-body problem and quasiparticle calculations. Wikipedia →

🧭 Start here: a 6-step reading path

  1. Read the overview: Tight bindingA 5-minute orientation
  2. Skim a recent paper: TBPLaS: A tight-binding package for large-scale simulationInfluential work since 2022
  3. Pick up a classic book: Kinetics of enzyme actionThe most-reprinted book on the subject
  4. Read the landmark paper: GFN2-xTB─An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion ContributionsCited 4,505 times
  5. Go sideways: Fubini–Study metricA closely related topic
  6. Go sideways: Green's function for the three-variable Laplace equationA closely related topic

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