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Wannier90 tight binding

Skill a5c-ai/babysitter/library/specializations/domains/science/physics/skills/wannier90-tight-binding

Wannier90 skill for maximally localized Wannier functions and tight-binding model constructionFrom its SKILL.md

Install
npx -y skills add a5c-ai/babysitter --skill wannier90-tight-binding

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SKILL.md

1.3 KB, 183 tokens by cl100k_base, as published. Nobody here has run it

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

What ships with it

Read from the repository

Just SKILL.md. No reference files, no scripts.

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