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

Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicolao; Calandra, Matteo; Car, Roberto; C., Cavazzoni,; Ceresoli, Davide; Chiarotti, G.; Cococcioni, Matteo; Dabo, Ismaïla; Dal Corso, Andrea; Fabris, Stefano; Fratesi, Guido; de Gironcoli, Stefano; Gebauer, Ralph; Gerstmann, U.; Gougoussis, Christos; Kokalj, Anton; Lazzeri, Michele; L., Martin-Samos,; Marzari, Nicola; Mauri, Francesco; R., Mazzarello,; Paolini, Stefano; A., Pasquarello,; L., Paulatto,; Sbraccia, Carlo; Scandolo, Sandro; G., Sclauzero,; P. Seitsonen, Ari; Smogunov, Alexander; P., Umari,; M. Wentzcovitch, Renata

doi:10.48550/arxiv.0906.2569

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

Shared by NobleBlocks on Jun 14, 2009 • 12:00 AM UTC

Authors:

Paolo Giannozzi

Stefano Baroni

Nicolao Bonini

Abstract

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure 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 f...

Subject

Modular design

Quantum

Open source software

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