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 pseudopotential and projector-augmented-wave approaches. QUANTUM ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.

Advanced capabilities for materials modelling with QUANTUM ESPRESSO / Giannozzi, P.; Andreussi, O.; Brumme, T.; Bunau, O.; Nardelli, M. Buongiorno; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Cococcioni, M.; Colonna, N.; Carnimeo, I.; Dal Corso, A.; de Gironcoli, S.; Delugas, P.; Distasio, R. A.; J, R.; Ferretti, A.; Floris, A.; Fratesi, G.; Fugallo, G.; Gebauer, R.; Gerstmann, U.; Giustino, F.; Gorni, T.; Jia, J.; Kawamura, M.; Ko, H-Y; Kokalj, A.; Kucukbenli, E.; Lazzeri, M.; Marsili, M.; Marzari, N.; Mauri, F.; Nguyen, N. L.; Nguyen, H-V; Otero-de-la-Roza, A.; Paulatto, L.; Ponce, S.; Rocca, D.; Sabatini, R.; Santra, B.; Schlipf, M.; Seitsonen, A. P.; Smogunov, A.; Timrov, I.; Thonhauser, T.; Umari, P.; Vast, N.; Wu, X.; Baroni, S.. - In: JOURNAL OF PHYSICS. CONDENSED MATTER. - ISSN 0953-8984. - 29:46(2017). [10.1088/1361-648X/aa8f79]

Advanced capabilities for materials modelling with QUANTUM ESPRESSO

Mauri, F.;
2017

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 pseudopotential and projector-augmented-wave approaches. QUANTUM ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.
2017
Density-functional theory; density-functional perturbation theory;; many-body perturbation theory; first-principles simulations; functional-perturbation theory; molecular-dynamics simulation; generalized gradient approximation; localized wannier functions; inhomogeneous electron-gas; ab-initio calculation; augmented-wave; method; tight-binding bands; greens function; atomic environment
01 Pubblicazione su rivista::01a Articolo in rivista
Advanced capabilities for materials modelling with QUANTUM ESPRESSO / Giannozzi, P.; Andreussi, O.; Brumme, T.; Bunau, O.; Nardelli, M. Buongiorno; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Cococcioni, M.; Colonna, N.; Carnimeo, I.; Dal Corso, A.; de Gironcoli, S.; Delugas, P.; Distasio, R. A.; J, R.; Ferretti, A.; Floris, A.; Fratesi, G.; Fugallo, G.; Gebauer, R.; Gerstmann, U.; Giustino, F.; Gorni, T.; Jia, J.; Kawamura, M.; Ko, H-Y; Kokalj, A.; Kucukbenli, E.; Lazzeri, M.; Marsili, M.; Marzari, N.; Mauri, F.; Nguyen, N. L.; Nguyen, H-V; Otero-de-la-Roza, A.; Paulatto, L.; Ponce, S.; Rocca, D.; Sabatini, R.; Santra, B.; Schlipf, M.; Seitsonen, A. P.; Smogunov, A.; Timrov, I.; Thonhauser, T.; Umari, P.; Vast, N.; Wu, X.; Baroni, S.. - In: JOURNAL OF PHYSICS. CONDENSED MATTER. - ISSN 0953-8984. - 29:46(2017). [10.1088/1361-648X/aa8f79]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/1067924
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