Open-source first-principles suite for simulating band structures, density of states and electronic structure of semiconductor materials.
Quantum ESPRESSO is an open-source electronic structure suite commonly used for materials simulation based on density functional theory (DFT). It suits calculating band structures, density of states, structural optimisation and phonons for semiconductors, 2D materials, defect systems, interfaces and nanomaterials.
Use cases: semiconductor materials calculations, DFT, band structure, density of states, structural optimisation, phonon calculations
Note: Requires some Linux, command-line and first-principles background; heavy calculations usually need a high-performance computing environment.
