Quantum ESPRESSO
| Quantum ESPRESSO | |
|---|---|
| Developer(s) | Quantum ESPRESSO Foundation (QEF) |
| Stable release | 7.4.1
/ March 14, 2025 |
| Repository | gitlab.com/QEF/q-e |
| Written in | Fortran, C |
| Operating system | Linux, macOS |
| License | GNU General Public License |
| Website | quantum-espresso.org |
Quantum ESPRESSO (Quantum Open-Source Package for Research in Electronic Structure, Simulation, and Optimization; QE) is a suite for first-principles electronic-structure calculations and materials modeling, distributed for free and as free software under the GNU General Public License. It is based on density functional theory (DFT), plane wave basis sets, and pseudopotentials (both norm-conserving and ultrasoft).
The core plane wave DFT functions of QE are provided by the PWscf component (PWscf previously existed as an independent project). PWscf (Plane-Wave Self-Consistent Field) is a set of programs for electronic structure calculations within DFT and density functional perturbation theory, using plane wave basis sets and pseudopotentials. The software is released under the GNU General Public License.
The latest stable version QE-7.4.1 was released on 14 March 2025.