Advanced capabilities for materials modelling with Quantum ESPRESSO

Andreussi, Oliviero and Brumme, Thomas and Bunau, Oana and Buongiorno Nardelli, Marco and Calandra, Matteo and Car, Roberto and Cavazzoni, Carlo and Ceresoli, Davide and Cococcioni, Matteo and Colonna, Nicola and Carnimeo, Ivan and Dal Corso, Andrea and de Gironcoli, Stefano and Delugas, Pietro and DiStasio, Robert and Ferretti, Andrea and Floris, Andrea and Fratesi, Guido and Fugallo, Giorgia and Gebauer, Ralph and Gerstmann, Uwe and Giustino, Feliciano and Gorni, Tommaso and Jia, Junteng and Kawamura, Mitsuaki and Ko, Hsin-Yu and Kokalj, Anton and Küçükbenli, Emine and Lazzeri, Michele and Marsili, Margherita and Marzari, Nicola and Mauri, Francesco and Nguyen, Ngoc Linh and Nguyen, Huy-Viet and Otero-de-la-Roza, Alberto and Paulatto, Lorenzo and Poncé, Samuel and Giannozzi, Paolo and Rocca, Dario and Sabatini, Riccardo and Santra, Biswajit and Schlipf, Martin and Seitsonen, Ari Paavo and Smogunov, Alexander and Timrov, Iurii and Thonhauser, Timo and Umari, Paolo and Vast, Nathalie and Wu, Xifan and Baroni, Stefano (2017) Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics: Condensed Matter . ISSN 0953-8984

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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 pseudo-potential 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 theirs 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.

Keywords:Ab initio and DFT calculations, free software, Parallel Computation, Ab initio structural calculations, Phonons, materials science
Subjects:F Physical Sciences > F300 Physics
F Physical Sciences > F100 Chemistry
F Physical Sciences > F321 Solid state Physics
F Physical Sciences > F200 Materials Science
F Physical Sciences > F342 Quantum Mechanics
F Physical Sciences > F320 Chemical Physics
F Physical Sciences > F343 Computational Physics
Divisions:College of Science > School of Mathematics and Physics
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ID Code:29036
Deposited On:24 Nov 2017 16:04

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