Quantum ESPRESSO
Quantum ESPRESSO is a free, open-source software package for electronic structure calculations and m (more)aterials modeling, based on density functional theory (DFT). It is a powerful tool for predicting the properties of materials and molecules using first-principles calculations, which are based on the fundamental laws of quantum mechanics. Quantum ESPRESSO includes a suite of programs for performing calculations on periodic systems, such as crystals and molecules, as well as on isolated systems, such as atoms and clusters. It can be used to predict a wide range of properties, including electronic structure, phonon dispersion, and optical spectra. Quantum ESPRESSO is widely used in the fields of physics, chemistry, and materials science, and it is distributed under the GNU General Public License (GPL). It is available for a variety of platforms, including Windows, macOS, and Linux, and it can be downloaded from the Quantum ESPRESSO website. Operating system: Linux macOS License: GNU General Public License
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