Quantum ESPRESSO

Open-source suite for electronic-structure calculations and materials modeling based on DFT, plane waves, and pseudopotentials. Commonly used for bands, DOS, phonons, DFPT, spectroscopy, Wannier workflows, surfaces, and high-throughput simulations.

Citation: Quantum ESPRESSO. Materials science software/tool. https://www.quantum-espresso.org/

Acknowledgement: Curated by MaterialsAtlas Open Resources from official project pages, documentation, community usage, and common computational/experimental materials workflows.