Quantum Espresso
by @fl-sean03
Type
Instruction
Platforms
Claude CodeClaude.aiAPI
Best for
developermanager
Resources
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.
How it works
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.
Tags
fl-sean03workflow