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Ab initio engines

General information

Code homepage: https://www.quantum-espresso.org

Full documentation: https://www.quantum-espresso.org/documentation/

Source code: https://gitlab.com/QEF/q-e

Detailed information

Short description: Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudo-potential and projector-augmented-wave approaches