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research article

Advanced capabilities for materials modelling with QUANTUM ESPRESSO

Giannozzi, P.
•
Andreussi, O.  
•
Brumme, T.
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2017
Journal of Physics: Condensed Matter

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.

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Type
research article
DOI
10.1088/1361-648X/aa8f79
Web of Science ID

WOS:000413705400001

Author(s)
Giannozzi, P.
Andreussi, O.  
Brumme, T.
Bunau, O.
Nardelli, M. Buongiorno
Calandra, M.
Car, R.
Cavazzoni, C.
Ceresoli, D.
Cococcioni, M.
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Date Issued

2017

Publisher

Iop Publishing Ltd

Published in
Journal of Physics: Condensed Matter
Volume

29

Issue

46

Article Number

465901

Subjects

density-functional theory

•

density-functional perturbation theory

•

many-body perturbation theory

•

first-principles simulations

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
Available on Infoscience
November 8, 2017
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/141914
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