This tool enables nanoHUB users to run quantum ESPRESSO, a powerful electronic structure code.
Users can perform total energy calculations, energy minimization to predict structures, obtain the Kohn-Sham band structure of periodic systems as well as phonons.
Version 2 includes: – Energy evolution plots – SCF output – Cell and force relax – Output of Stress and forces – Simultaneous bandstructure and phonon calculations
Quantum ESPRESSO: http://www.pwscf.org/
""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)."
Graphical user interface development: Janam Jhaveri and Ravi Vedula
Graphical user interface design: Alejandro Strachan, Ben Haley, Janam Jahveri, and Ravi Vedula
Simulation engine: "Quantum ESPRESSO is an initiative of the DEMOCRITOS National Simulation Center(Trieste) and SISSA (Trieste), in collaboration with the CINECA National Supercomputing Center in Bologna, the Ecole Polytechnique Fédérale de Lausanne, Princeton University, the Massachusetts Institute of Technology, and Oxford University. Courses on modern electronic-structure theory with hands-on tutorials on the Quantum ESPRESSO codes are offered on a regular basis in developed as well as devoloping countries, in collaboration with the Abdus Salam International Centre for Theoretical Physics in Trieste." From: http://www.pwscf.org/project.php