mat-dft-electron-phonon

Compute temperature-dependent bandgap renormalization via atomate2 DFT electron-phonon workflows.

144|21|Updated Jan 8, 2026

Search Tags:#phonopy #dft #atomate2 #electron-phonon #bandgap renormalization #temperature dependence #jobflow

Ready to run

npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill mat-dft-electron-phonon

💬 Prompt for ChatGPT / Claude Chat▼

Please help me install this Agent Skill.
Skill: mat-dft-electron-phonon
Source: https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/mat-dft-electron-phonon
Command: npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill mat-dft-electron-phonon

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill requires pymatgen, atomate2, phonopy, jobflow, jobflow_remote, and includes scripts (resource) components.

What problem does it solve?

This Skill computes electron-phonon coupling effects that renormalize electronic bandgaps as a function of temperature, including zero-point renormalization at T=0 K.

Core Features & Use Cases

Temperature-dependent bandgap renormalization: Estimates how band edges shift with temperature using stochastically sampled thermally displaced structures.
First-principles electron-phonon workflow: Uses phonon modes (via phonopy) to generate Bose-Einstein-consistent displacement snapshots and then runs static bandgap calculations for each snapshot.
Statistical aggregation: Produces mean and variance of bandgap/band edges over the displaced ensemble at each temperature.

Quick Start

Generate the electron-phonon workflow DAG by running: python .agents/skills/mat-dft-electron-phonon/scripts/generate_inputs.py --output elph_flow.json.

Frequently Asked Questions about mat-dft-electron-phonon

High-intent search queries and answers about installing and using this skill.

FAQPage Schema

How do I calculate temperature-dependent bandgap renormalization using DFT?▼

This Skill computes temperature-dependent bandgap renormalization by generating thermally displaced snapshots from phonopy phonon modes, running static DFT bandgap calculations for each snapshot, and averaging the ensemble to return renormalized band edges.

Can I estimate zero-point renormalization of a solid-state bandgap with atomate2?▼

Yes, zero-point renormalization at T=0 K is estimated using the atomate2-based ElectronPhononMaker workflow, which generates Bose-Einstein-consistent displacement snapshots via phonopy to capture the finite-temperature optical gap shift.

What is the best way to compute electron-phonon coupling effects on optical gaps across a temperature list?▼

The best way is to use the atomate2 ElectronPhononMaker to generate phonon modes and thermally consistent displacement snapshots, then statistically aggregate static DFT bandgap results to produce mean and variance of band edges at each specified temperature.

Do I need jobflow and phonopy to run electron-phonon bandgap shift calculations?▼

Yes, phonopy is required to generate phonon modes and thermally consistent displacement snapshots, while jobflow and jobflow_remote manage the atomate2-based DFT workflow DAG for the static bandgap calculations.

Does the electron-phonon bandgap renormalization workflow support unstable or amorphous crystals?▼

No, the electron-phonon bandgap renormalization workflow applies to stable crystals only, as it requires generating phonon modes and thermally consistent displacement snapshots, which are not well-defined for dynamically unstable or amorphous structures.