Agent skill
electron-phonon
Install this agent skill to your Project
npx add-skill https://github.com/majiayu000/claude-skill-registry/tree/main/skills/other/other/electron-phonon
SKILL.md
Electron-Phonon Properties
Skills for computing electron-phonon interactions and related transport properties using Quantum ESPRESSO and Python post-processing tools.
Sub-Skills
| Sub-Skill | Directory | Description |
|---|---|---|
| Electron-Phonon Coupling | elph-coupling/ |
Full QE workflow for electron-phonon coupling constant lambda, Eliashberg spectral function alpha2F(omega), and superconducting Tc via McMillan/Allen-Dynes formula |
| Electronic Transport | electronic-transport/ |
BoltzTraP2-based workflow for Seebeck coefficient, electrical conductivity, electronic thermal conductivity, power factor, and ZT from QE band structures on dense k-grids |
General Notes
- All workflows start from a converged QE SCF calculation. Ensure pseudopotentials, ecutwfc, and k-grid are well converged before proceeding.
- Electron-phonon calculations require metallic systems (or heavily doped semiconductors treated as metals). Use appropriate smearing.
- Transport calculations via BoltzTraP2 work for both metals and semiconductors but require extremely dense k-grids.
- These are computationally demanding calculations. Start with coarse grids to verify the workflow, then increase to production quality.
Recommended Agent Skills
Expand your agent's capabilities with these related and highly-rated skills.
majiayu000/claude-skill-registry
agent-ops-spec
Manage specification documents in .agent/specs/. Use when user provides requirements, acceptance criteria, or feature descriptions that need to be tracked and validated against implementation.
majiayu000/claude-skill-registry
agent-ops-state
Maintain .agent state files. Use at session start, after meaningful steps, and before concluding: read/update constitution/memory/focus/issues/baseline consistently.
majiayu000/claude-skill-registry
agent-ops-spec
Manage specification documents in .agent/specs/. Use when user provides requirements, acceptance criteria, or feature descriptions that need to be tracked and validated against implementation.
majiayu000/claude-skill-registry
agent-ops-testing
Test strategy, execution, and coverage analysis. Use when designing tests, running test suites, or analyzing test results beyond baseline checks.
majiayu000/claude-skill-registry
agent-ops-testing
Test strategy, execution, and coverage analysis. Use when designing tests, running test suites, or analyzing test results beyond baseline checks.
majiayu000/claude-skill-registry
agent-ops-state
Maintain .agent state files. Use at session start, after meaningful steps, and before concluding: read/update constitution/memory/focus/issues/baseline consistently.
Didn't find tool you were looking for?