Quantum ESPRESSO is a program package for ab-initio molecular dynamics (MD) simulations and electronic structure calculations. It is based on density-functional theory, plane waves, and pseudopotentials.
Quantum ESPRESSO is open source and available without restriction. We recommend that Oakley be used.
The following versions are available on OSC systems:
You can configure your environment for the usage of Quantum ESPRESSO by running the following command:
module load espresso
Sample batch scripts and input files are available here:
See the Quantum ESPRESSO documentation page for tutorial materials.