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wannier90-tight-binding

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Wannier90 skill for maximally localized Wannier functions and tight-binding model construction

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How to use this skill

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Source SKILL.md: https://github.com/a5c-ai/babysitter/blob/HEAD/library/specializations/domains/science/physics/skills/wannier90-tight-binding/SKILL.md

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Wannier90 Tight-Binding

Purpose

Provides expert guidance on Wannier90 for constructing maximally localized Wannier functions and tight-binding models from DFT calculations.

Capabilities

  • Wannierization from DFT
  • Band interpolation
  • Berry phase calculations
  • Topological invariant computation
  • Transport property modeling
  • Interface with DFT codes (VASP, QE)

Usage Guidelines

  1. Wannierization: Set up Wannier90 input from DFT calculations
  2. Disentanglement: Configure frozen and disentanglement windows
  3. Band Interpolation: Generate interpolated band structures
  4. Topology: Calculate Berry phases and topological invariants
  5. Transport: Interface with transport codes

Tools/Libraries

  • Wannier90
  • WannierTools
  • Z2Pack