Quantum ESPRESSO

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Quantum ESPRESSO
Developer(s)Quantum ESPRESSO Foundation (QEF)[1]
Stable release
7.3 / December 15, 2023; 3 months ago (2023-12-15)
C
Operating systemLinux macOS
LicenseGNU General Public License
Websitequantum-espresso.org

Quantum ESPRESSO is a suite for

density-functional theory, plane wave basis sets, and pseudopotentials (both norm-conserving and ultrasoft). ESPRESSO is an acronym for opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization.[2][3]

The core

electronic structure calculations within density functional theory and density functional perturbation theory, using plane wave basis sets and pseudopotentials. The software is released under the GNU General Public License
.

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

Fortran-90 with some parts in C
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 include Pwscf,

Car-Parrinello molecular dynamics
, and PostProc, which allows data analysis and plotting. Noteworthy additional packages include atomic 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, and NEB (nudged elastic band) for the calculation of reaction pathways and energy barriers.

Target problems

The different tasks that can be performed include

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

  1. ^ "Quantum ESPRESSO Foundation - Home of the Quantum ESPRESSO Foundation".
  2. S2CID 5846317
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External links