Advanced capabilities for materials modelling with Quantum ESPRESSO

Giannozzi, P.; Andreussi, O.; Brumme, T.; Bunău, O.; Buongiorno Nardelli, M.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Cococcioni, M.; Colonna, N.; Carnimeo, I.; Dal Corso, A.; de Gironcoli, Stefano; Delugas, P.; Distasio, R.; Ferretti, A.; Floris, A.; Fratesi, G.; Fugallo, G.; Gebauer, R.; Gerstmann, U.; Giustino, F.; Gorni, T.; Jia, J.; Kawamura, M.; Ko, H.; Kokalj, A.; Küçükbenli, E.; Lazzeri, M.; Marsili, M.; Marzari, N.; Mauri, F.; L. Nguyen, N.; Nguyen, H-V; Otero-de-la-Roza, A.; Paulatto, L.; Poncé, S.; Rocca, D.; Sabatini, R.; Santra, B.; Schlipf, M.; Seitsonen, A.; Smogunov, A.; Timrov, I.; Thonhauser, T.; Umari, P.; Vast, N.; Wu, X.; Baroni, S.

doi:10.1088/1361-648X/aa8f79

Public

Advanced capabilities for materials modelling with Quantum ESPRESSO

Shared by NobleBlocks on Sep 28, 2017 • 12:00 AM UTC

Authors:

P. Giannozzi

O. Andreussi

T. Brumme

Abstract

Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseu...

Subject

Medicine

Physics

Materials Science

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