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| Developer(s) | Quantum ESPRESSO Foundation (QEF)[1] |
|---|---|
| Stable release | 7.4.1 / March 14, 2025; 50 days ago (2025-03-14) |
| 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)[2][3] is a suite forfirst-principles electronic-structure calculations and materials modeling, distributed for free and asfree software under theGNU General Public License. It is based ondensity functional theory (DFT),plane wavebasis sets, andpseudopotentials (both norm-conserving and ultrasoft).
The coreplane 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 forelectronic structure calculations within DFT and density functional perturbation theory, usingplane wavebasis sets andpseudopotentials. The software is released under theGNU General Public License.
The latest stable version QE-7.4.1 was released on 14 March 2025.
Quantum ESPRESSO is an open initiative of the CNR-IOM DEMOCRITOS National Simulation Center inTrieste (Italy) and its partners, in collaboration with different centers worldwide such asMIT,Princeton University, theUniversity of Minnesota and theÉcole Polytechnique Fédérale de Lausanne. The project is coordinated by the QUANTUM ESPRESSO foundation, which was formed by many research centers and groups all over the world. The first version, calledpw.1.0.0, was released on 15-06-2001.
The program is written mainly inFortran-90 with some parts inC or in Fortran-77. It is composed of a set of core components, a set of plug-ins for advanced tasks, and a set of third-party packages.
The basic packages includePwscf,[4] which solves the self-consistentKohn-Sham equations, obtained for a periodic solid,CP to carry outCar-Parrinello molecular dynamics, andPostProc, which allows data analysis and plotting. Noteworthy additional packages includeatomic for pseudopotential generation,PHonon for density-functional perturbation theory (DFPT) and the calculation of second- and third-order derivatives of the energy with respect to atomic displacements, andNEB (nudged elastic band) for the calculation of reaction pathways and energy barriers.
The different tasks that can be performed include
The main components of the Quantum ESPRESSO distribution are designed to exploit the architecture of today's supercomputers, which are characterized by multiple levels and layers of inter-processor communication. Parallelization is achieved using bothMPI andOpenMP, allowing the main codes of the distribution to run in parallel on most or all parallel machines with very good performance. In recent years of development, Quantum ESPRESSO has increasingly adoptedCUDA-basecGPU acceleration across the different tools to improve performance.
