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Quantum Espresso (QE) is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modelling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.
The project is an open initiative, in collaboration with many groups worldwide, coordinated by the Quantum ESPRESSO Foundation and powered by MaX. The application is distributed for free under the GNU General Public License.
Quantum ESPRESSO has evolved into a distribution of independent and inter-operable codes in the spirit of an open-source project. The Quantum ESPRESSO distribution consists of a “historical” core set of components, and a set of plug-ins that perform more advanced tasks, plus a number of third-party packages designed to be interoperable with the core components. Researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.
What QE can do?
The increasing interest in quantum simulations from research and development (R&D) laboratories has generated a vast use of QE amongst the major stakeholders: students, engineers, researchers, scientists in chemistry, physics and earth sciences etc. Quantum ESPRESSO finds a role in many industries as such as ICT, energy, health sciences and technologies, electronic industry, environment and many more.
Through Quantum Espresso the different code advancement as the material scientists are able to study the electronic and modelling properties of materials at the nanoscale as it can perform tasks such as ground-state calculations, Structural optimization, etc. Also, QE is absolutely necessary to solve considerable scientific and technological issues in the field of Material Science.
In partnership with MaX project was built out of the merging and re-engineering of different independently-developed core packages, plus a set of packages, designed to be interoperable with the core components, which allow the performance of more advanced tasks.
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