QuantumESPRESSO

Quantum ESPRESSO is an open-source software package used by scientists to study the properties of materials at the atomic level. It employs quantum mechanics principles, specifically density functional theory, to simulate how atoms and electrons behave within solids, molecules, and surfaces. Researchers use it to predict material properties, understand chemical reactions, and design new materials without physical experiments. Think of it as a powerful virtual microscope that helps scientists explore the fundamental building blocks of matter and their interactions with high precision and detail.