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