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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://www.anleitungen.rrze.fau.de/hpc/special-applications-and-tips-tricks/quantum-espresso/

Further Information

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