home/categories/scientific-computing/fl-sean03-agentic-science-worker-claude-skills-quantum-espresso-skill-md
scientific-computingresearch
quantum-espresso
Run Quantum ESPRESSO DFT calculations. Use when asked to perform first-principles calculations, SCF, structural relaxation, band structure, DOS, phonons, or any ab initio quantum mechanical calculation.
maintainer
fl-sean03
Updated 1/20/2026
Stars
0
Forks
0
quick start
Installation and usage
Run Quantum ESPRESSO DFT calculations. Use when asked to perform first-principles calculations, SCF, structural relaxation, band structure, DOS, phonons, or any ab initio quantum mechanical calculation.
Installation
$ install --globalskills.sh
Usage
Once installed, you can use this skill by running the following command in your terminal:
skills use quantum-espresso