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quantum-espresso-executor

Quantum ESPRESSO calculation skill for DFT simulations with pseudopotential management

library/specializations/domains/science/nanotechnology/skills/quantum-espresso-executor/SKILL.md

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# Quantum ESPRESSO Executor

## Purpose

The Quantum ESPRESSO Executor skill provides DFT calculation capabilities using Quantum ESPRESSO for nanomaterial simulations, with specialized support for phonon calculations, reaction pathways, and time-dependent phenomena.

## Capabilities

- PWscf calculations
- Phonon calculations (DFPT)
- NEB reaction pathway modeling
- Time-dependent DFT
- Pseudopotential library management
- Wannier function analysis