electron-phonon

name	electron-phonon
description	Electron-Phonon Properties (4 sub-skills: deformation-potential, electronic-transport, elph-coupling, superconductivity)

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.