Agent-Skills.md

Agent Skills: Wannier90 Tight-Binding

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

condensed-matterID: a5c-ai/babysitter/wannier90-tight-binding

Repository

a5c-ai/babysitter
a5c-aiLicense: MIT
244

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pnpm dlx add-skill https://github.com/a5c-ai/babysitter/tree/HEAD/plugins/babysitter/skills/babysit/process/specializations/domains/science/physics/skills/wannier90-tight-binding

Skill Files

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plugins/babysitter/skills/babysit/process/specializations/domains/science/physics/skills/wannier90-tight-binding/SKILL.md

Skill Metadata

Name
wannier90-tight-binding
Description
Wannier90 skill for maximally localized Wannier functions and tight-binding model construction

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