Quantum ESPRESSO
Developer(s) | Quantum ESPRESSO Foundation (QEF)[1] |
---|---|
Stable release | 7.3
/ December 15, 2023 |
C | |
Operating system | Linux macOS |
License | GNU General Public License |
Website | quantum-espresso.org |
Quantum ESPRESSO is a suite for
The core
The latest version QE-7.3 was released on 15 December 2023.
Quantum ESPRESSO Project
Quantum ESPRESSO is an open initiative of the CNR-IOM DEMOCRITOS National Simulation Center in Trieste (Italy) and its partners, in collaboration with different centers worldwide such as MIT, Princeton University, the University of Minnesota and the École 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, called pw.1.0.0, was released on 15-06-2001.
The program is written mainly in
The basic packages include Pwscf,
Target problems
The different tasks that can be performed include
- Ground state calculations
- Structural optimization
- Transition states and minimum energy paths
- Response properties (DFPT), such as phonon frequencies, electron-phonon interactions and EPR and NMR chemical shifts
- Ab initio molecular dynamics: Car-Parrinello and Born-Oppenheimer MD
- Spectroscopic properties[5][6]
- Quantum import
- Generation of pseudopotentials
Parallelization
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 both MPI and OpenMP, allowing the main codes of the distribution to run in parallel on most or all parallel machines with very good performance.
See also
- Quantum chemistry computer programs
- Density Functional Theory
References
- ^ "Quantum ESPRESSO Foundation - Home of the Quantum ESPRESSO Foundation".
- S2CID 5846317.
- S2CID 3950531.
- ISBN 9783540616450.
- S2CID 52199435.
- .