ESPRESSO : a modular and open-source software project for quantum simulations of materials

  title={ESPRESSO : a modular and open-source software project for quantum simulations of materials},
  author={Paolo Giannozzi and Stefano Baroni and Nicola Bonini and Matteo Calandra and Roberto Car and Carlo Cavazzoni and Davide Ceresoli and Guido Chiarotti and Matteo Cococcioni and Ismaila Dabo and Andrea Dal Corso and Stefano Fabris and Guido Fratesi and Stefano de Gironcoli and Ralph Gebauer and Uwe Gerstmann and Christos Gougoussis and Anton Kokalj and Michele Lazzeri and Layla Martin-Samos and Nicola Marzari and Francesco Mauri and Riccardo Mazzarello and Stefano Paolini and Alfredo Pasquarello and Lorenzo Paulatto and C. Sbraccia and Sandro Scandolo and Gabriele Sclauzero and Ari Paavo Seitsonen and Alexander Smogunov and Paolo Umari and Renata M. Wentzcovitch},
QUANTUM ESPRESSO is an integrated suite of computer codes for electronicstructure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). QUANTUM ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available to researchers around the world under the terms of the GNU General Public License. QUANTUM ESPRESSO builds upon… CONTINUE READING
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