Quantum ESPRESSO

Quantum ESPRESSO (opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization) is a comprehensive, open-source suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. Based on density-functional theory (DFT), plane waves, and pseudopotentials, the package enables researchers and students to perform ground-state energy calculations, structural optimizations, molecular dynamics simulations, vibrational spectrum analysis (phonon calculations), and electronic property determinations (band structures, density of states). Maintained by the Quantum ESPRESSO Foundation in collaboration with global academic partners, it serves as a foundational open educational resource and simulation environment across physics, chemistry, materials science, and computational engineering.