TY - JOUR
T1 - QUANTUM ESPRESSO
T2 - A modular and open-source software project for quantum simulations of materials
AU - Giannozzi, Paolo
AU - Baroni, Stefano
AU - Bonini, Nicola
AU - Calandra, Matteo
AU - Car, Roberto
AU - Cavazzoni, Carlo
AU - Ceresoli, Davide
AU - Chiarotti, Guido L.
AU - Cococcioni, Matteo
AU - Dabo, Ismaila
AU - Dal Corso, Andrea
AU - De Gironcoli, Stefano
AU - Fabris, Stefano
AU - Fratesi, Guido
AU - Gebauer, Ralph
AU - Gerstmann, Uwe
AU - Gougoussis, Christos
AU - Kokalj, Anton
AU - Lazzeri, Michele
AU - Martin-Samos, Layla
AU - Marzari, Nicola
AU - Mauri, Francesco
AU - Mazzarello, Riccardo
AU - Paolini, Stefano
AU - Pasquarello, Alfredo
AU - Paulatto, Lorenzo
AU - Sbraccia, Carlo
AU - Scandolo, Sandro
AU - Sclauzero, Gabriele
AU - Seitsonen, Ari P.
AU - Smogunov, Alexander
AU - Umari, Paolo
AU - Wentzcovitch, Renata M.
PY - 2009
Y1 - 2009
N2 - 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 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 newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively parallel architectures, and a great effort being devoted to user friendliness. QUANTUM ESPRESSO is evolving towards a distribution of independent and interoperable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.
AB - 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 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 newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively parallel architectures, and a great effort being devoted to user friendliness. QUANTUM ESPRESSO is evolving towards a distribution of independent and interoperable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.
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U2 - 10.1088/0953-8984/21/39/395502
DO - 10.1088/0953-8984/21/39/395502
M3 - Article
C2 - 21832390
AN - SCOPUS:70349568754
SN - 0953-8984
VL - 21
JO - Journal of Physics Condensed Matter
JF - Journal of Physics Condensed Matter
IS - 39
M1 - 395502
ER -