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dc.creatorGiannozzi, P
dc.creatorAndreussi, O
dc.creatorBrumme, T
dc.creatorBunau, O
dc.creatorBuongiorno Nardelli, M
dc.creatorCalandra, M
dc.creatorCar, R
dc.creatorCavazzoni, C
dc.creatorCeresoli, D
dc.creatorCococcioni, M
dc.creatorColonna, N
dc.creatorCarnimeo, I
dc.creatorDal Corso, A
dc.creatorDe Gironcoli, S
dc.creatorDelugas, P
dc.creatorDistasio, RA
dc.creatorFerretti, A
dc.creatorFloris, A
dc.creatorFratesi, G
dc.creatorFugallo, G
dc.creatorGebauer, R
dc.creatorGerstmann, U
dc.creatorGiustino, F
dc.creatorGorni, T
dc.creatorJia, J
dc.creatorKawamura, M
dc.creatorKo, HY
dc.creatorKokalj, A
dc.creatorKücükbenli, E
dc.creatorLazzeri, M
dc.creatorMarsili, M
dc.creatorMarzari, N
dc.creatorMauri, F
dc.creatorNguyen, NL
dc.creatorNguyen, HV
dc.creatorOtero-De-La-Roza, A
dc.creatorPaulatto, L
dc.creatorPoncé, S
dc.creatorRocca, D
dc.creatorSabatini, R
dc.creatorSantra, B
dc.creatorSchlipf, M
dc.creatorSeitsonen, AP
dc.creatorSmogunov, A
dc.creatorTimrov, I
dc.creatorThonhauser, T
dc.creatorUmari, P
dc.creatorVast, N
dc.creatorWu, X
dc.creatorBaroni, S
dc.date.accessioned2021-01-22T15:01:44Z
dc.date.available2021-01-22T15:01:44Z
dc.date.issued2017-10-24
dc.identifier.issn0953-8984
dc.identifier.issn1361-648X
dc.identifier.doihttp://dx.doi.org/10.34944/dspace/4844
dc.identifier.other29064822 (pubmed)
dc.identifier.urihttp://hdl.handle.net/20.500.12613/4862
dc.description.abstract© 2017 IOP Publishing Ltd. 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.
dc.format.extent465901-465901
dc.language.isoeng
dc.relation.haspartJournal of Physics Condensed Matter
dc.relation.isreferencedbyIOP Publishing
dc.rights.urihttps://creativecommons.org/licences/by-nc-nd/3.0
dc.subjectdensity-functional theory
dc.subjectdensity-functional perturbation theory
dc.subjectmany-body perturbation theory
dc.subjectfirst-principles simulations
dc.titleAdvanced capabilities for materials modelling with Quantum ESPRESSO
dc.typeArticle
dc.type.genrePost-print
dc.relation.doi10.1088/1361-648X/aa8f79
dc.ada.noteFor Americans with Disabilities Act (ADA) accommodation, including help with reading this content, please contact scholarshare@temple.edu
dc.creator.orcidSantra, Biswajit|0000-0003-3609-2106
dc.date.updated2021-01-22T15:01:38Z
refterms.dateFOA2021-01-22T15:01:45Z


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