Quantum Espresso

Quantum ESPRESSO (QE) is an integrated suite of Open-Source computer codes for ab initio quantum chemistry methods of electronic-structure calculations and materials modeling at the nanoscale. It is based on density functional theory, density functional perturbation theory, plane wave basisi sets, and pseudopotentials. The core plane wave DFT functions of QE are provided by the PWscf (Plane-Wave Self-Consistent Field) component,

Website http://www.quantum-espresso.org/
Licenses GNU General Public License 3.0
Categories Sample simulation Spectroscopies DFT/HFT Modelling Computational Chemistry
Software Requirements -
Hardware Requirements -
Platforms Linux
Languages Fortran
Input Formats ASCII
Output Formats ASCII
Contact email pw_forum@pwscf.org

Quantum Espresso (V5.2.1) executables are installed on the central cluster. In order to run them one should first source the following script:

source /sware/exp/espresso/qe-5.2.1/envar.sh

Documentation / Tutorials





Journal of Physics: Condensed Matter. 21 (39): 395502. arXiv:0906.2569 Paolo Giannozzi; Stefano Baroni; Nicola Bonini; Matteo Calandra; Roberto Car; Carlo Cavazzoni; Davide Ceresoli; Guido L Chiarotti; Matteo Cococcioni; Ismaila Dabo; Andrea Dal Corso; Stefano de Gironcoli; Stefano Fabris; Guido Fratesi; Ralph Gebauer; Uwe Gerstmann; Christos Gougoussis; Anton Kokalj; Michele Lazzeri; Layla Martin-Samos; Nicola Marzari; Francesco Mauri; Riccardo Mazzarello; Stefano Paolini; Alfredo Pasquarello; Lorenzo Paulatto; Carlo Sbraccia; Sandro Scandolo; Gabriele Sclauzero; Ari P Seitsonen; Alexander Smogunov; Paolo Umari & Renata M Wentzcovitch (2009). ""QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials"."

Instruments ID26 (ESRF)
This software is used at these institutes
No example datasets have been uploaded for this software.