Quantum Espresso

Overview*

Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.

Core Methods*

• Ground-state calculations.
• Structural Optimization, molecular dynamics, potential energy surfaces.
• Electrochemistry and special boundary conditions.
• Response properties (DFPT).
• Spectroscopic properties.
• Quantum Transport.

Users at FAU

• Computer Chemistry Center (Prof. Bernd Meyer, Prof. Dirk Zahn)
• AG Maultzsch (Institut für Physik der Kondensierten Materie / Abteilung: Lehrstuhl für Experimentalphysik)

Tips on Usage at RRZE

https://hpc.fau.de/systems-services/systems-documentation-instructions/special-applications-and-tips-tricks/quantum-espresso/

Further Information

*Taken from and more information available at http://www.quantum-espresso.org.