wannier90-tight-binding

name	wannier90-tight-binding
description	Wannier90 skill for maximally localized Wannier functions and tight-binding model construction
allowed-tools	["Bash","Read","Write","Edit","Glob","Grep"]
metadata	{"specialization":"physics","domain":"science","category":"condensed-matter","phase":6}
graph	{"domains":["domain:physics"],"skillAreas":["skill-area:physics-simulation","skill-area:statistical-analysis","skill-area:mathematical-reasoning"],"workflows":["workflow:experiment-design","workflow:peer-review-cycle"],"roles":["role:research-scientist","role:computational-scientist"]}

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