quantum-espresso¶
Description¶
Quantum ESPRESSO (Quantum opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization) is an integrated suite of open-source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density functional theory, plane-wave basis sets, and pseudopotentials. Quantum ESPRESSO supports advanced simulations of solid-state materials, surfaces, and nanostructures, and is widely used in condensed matter physics, materials science, and quantum chemistry research.
Homepage¶
https://www.quantum-espresso.org/
Available Versions on RCAC Clusters¶
| Cluster | Versions |
|---|---|
| ANVIL | 6.7, 7.2, 7.3, 7.4 |
| BELL | 7.4 |
| GAUTSCHI | 7.3.1 |
| NEGISHI | 7.1 |
| SCHOLAR | 7.3.1 |
Module¶
You can load the module by:
Note for using quantum-espresso
Run module spider quantum-espresso beforehand to check if this version requires any prerequisite modules.