Quantum Espresso

Quantum ESPRESSO, as part of Schrödinger's Materials Science Suite, provides a comprehensive graphical user interface for calculation set-up, job control and results analysis, making the simulation of crystalline materials and surfaces accessible to both experts and non-experts alike.

 

Quantum ESPRESSO, developed by Quantum ESPRESSO Foundation, is the leading high-performance, open-source quantum mechanical software package for nanoscale modeling of materials. Quantum ESPRESSO implements plane wave density-functional theory in conjunction with periodic boundary conditions and pseudopotentials.