| Literature DB >> 29064822 |
P Giannozzi1, O Andreussi2,3, T Brumme4, O Bunau5, M Buongiorno Nardelli6, M Calandra5, R Car7, C Cavazzoni8, D Ceresoli9, M Cococcioni3, N Colonna3, I Carnimeo1, A Dal Corso10,11, S de Gironcoli10,11, P Delugas10, R A DiStasio12, A Ferretti13, A Floris14, G Fratesi15, G Fugallo16, R Gebauer17, U Gerstmann18, F Giustino19, T Gorni5,10, J Jia12, M Kawamura20, H-Y Ko7, A Kokalj21, E Küçükbenli10, M Lazzeri5, M Marsili22, N Marzari3, F Mauri23, N L Nguyen3, H-V Nguyen24, A Otero-de-la-Roza25, L Paulatto5, S Poncé19, D Rocca26,27, R Sabatini28, B Santra7, M Schlipf19, A P Seitsonen29,30, A Smogunov31, I Timrov3, T Thonhauser32, P Umari22,11, N Vast33, X Wu34, S Baroni10.
Abstract
Quantum EXPRESSO 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 EXPRESSO 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.Entities:
Year: 2017 PMID： 29064822 DOI： 10.1088/1361-648X/aa8f79
Source DB: PubMed Journal: J Phys Condens Matter ISSN： 0953-8984 Impact factor: 2.333