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Quantum Espresso

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving, ultrasoft, and PAW). Quantum ESPRESSO builds onto newly-restructured electronic-structure codes (PWscf, PHONON, CP90, FPMD, Wannier) that have been developed and tested by some of the original authors of novel electronic-structure algorithms - from Car-Parrinello molecular dynamics to density-functional perturbation theory - and applied in the last twenty years by some of the leading materials modeling groups worldwide. Quantum ESPRESSO is an initiative of the DEMOCRITOS National Simulation Center(Trieste - Udine) and of its partners, in collaboration with the CINECA National Supercomputing Center in Bologna, the Ecole Polytechnique Federale de Lausanne, Princeton University, and the Massachusetts Institute of Technology.

  • Important Notice: Our current installation of QEspresso is "broken". If you want to use Qespresso, please contact us and we will try to re-install.
  • Current Version: 5.2.1
  • Platform/Cluster: Linux / SW cluster
  • Location: /opt/qespresso
  • Related link: For information about Quantum Espresso go to the Quantum Espresso home page
  • Related packages: