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

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

doi:10.1088/0953-8984/21/39/395502

Public

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

Published in Journal of Physics Condensed Matter • Sep 1, 2009

Authors:

Paolo Giannozzi

Stefano Baroni

Nicola 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). The acronym ESPRESSO stands for opEn Source Packag...

Subject

Interoperability

Computer science

Computational science

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