What is Quantum Espresso?

Quantum ESPRESSO is an integrated suite of open-source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It's based on density-functional theory (DFT), plane waves, and pseudopotentials (or projector augmented-wave functions). It is widely used for simulating the behavior of materials at the atomic level, predicting their properties, and designing new materials. Common uses include calculating ground-state energies, forces, and stress tensors, as well as simulating molecular dynamics and electronic transport.