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dc.contributor.authorLarsen, Ask Hjorth
dc.contributor.authorMortensen, Jens Jørgen
dc.contributor.authorBlomqvist, Jakob
dc.contributor.authorCastelli, Ivano E.
dc.contributor.authorChristensen, Rune
dc.contributor.authorDulak, Marcin
dc.contributor.authorFriis, Jesper
dc.contributor.authorGroves, Michael N.
dc.contributor.authorHammer, Bjørk
dc.contributor.authorHargus, Cory
dc.contributor.authorHermes, Eric D.
dc.contributor.authorJennings, Paul C.
dc.contributor.authorJensen, Peter Bjerre
dc.contributor.authorKermode, James
dc.contributor.authorKitchin, John R.
dc.contributor.authorKolsbjerg, Esben Leonhard
dc.contributor.authorKubal, Joseph
dc.contributor.authorKaasbjerg, Kristen
dc.contributor.authorLysgaard, Steen
dc.contributor.authorMaronsson, Jón Bergmann
dc.contributor.authorMaxson, Tristan
dc.contributor.authorOlsen, Thomas
dc.contributor.authorPastewka, Lars
dc.contributor.authorPeterson, Andrew
dc.contributor.authorRostgaard, Carsten
dc.contributor.authorSchiøtz, Jakob
dc.contributor.authorSchütt, Ole
dc.contributor.authorStrange, Mikkel
dc.contributor.authorThygesen, Kristian S.
dc.contributor.authorVegge, Tejs
dc.contributor.authorVilhelmsen, Lasse
dc.contributor.authorWalter, Michael N.
dc.contributor.authorZeng, Zhenhua
dc.contributor.authorJacobsen, Karsten Wedel
dc.date.accessioned2020-12-21T08:54:48Z
dc.date.available2020-12-21T08:54:48Z
dc.date.created2017-01-21T00:26:07Z
dc.date.issued2017
dc.identifier.citationJournal of Physics: Condensed Matter. 2017, 29:273002 (27), 1-31.en_US
dc.identifier.issn0953-8984
dc.identifier.urihttps://hdl.handle.net/11250/2720492
dc.description.abstractAbstract The Atomic Simulation Environment (ASE) is a software package written in the Python programming language with the aim of setting up, steering, and analyzing atomistic simula- tions. In ASE, tasks are fully scripted in Python. The powerful syntax of Python combined with the NumPy array library make it possible to perform very complex simulation tasks. For example, a sequence of calculations may be performed with the use of a simple “for-loop” construction. Calculations of energy, forces, stresses and other quantities are performed through interfaces to many external electronic structure codes or force fields using a uniform interface. On top of this calculator interface, ASE provides modules for performing many standard simulation tasks such as structure optimization, molecular dynamics, handling of constraints and performing nudged elastic band calculations.en_US
dc.language.isoengen_US
dc.publisherIOP Scienceen_US
dc.relation.urihttps://doi.org/10.1088/1361-648X/aa680e
dc.subjectelectronic structure theoryen_US
dc.subjectmolecular dynamicsen_US
dc.subjectdensity functional theoryen_US
dc.titleThe atomic simulation environment - A Python library for working with atomsen_US
dc.typePeer revieweden_US
dc.typeJournal articleen_US
dc.description.versionacceptedVersionen_US
dc.rights.holderThis is an author-created, un-copyedited version of an article accepted for publication/published in Journal of Physics: Condensed Matter. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at https://iopscience.iop.org/article/10.1088/1361-648X/aa680een_US
dc.source.pagenumber1-31en_US
dc.source.volume29:273002en_US
dc.source.journalJournal of Physics: Condensed Matteren_US
dc.source.issue27en_US
dc.identifier.doi10.1088/1361-648X/aa680e
dc.identifier.cristin1434606
dc.relation.projectNorges forskningsråd: 520460en_US
dc.relation.projectNotur/NorStore: NN9158Ken_US
cristin.unitcode7401,80,6,1
cristin.unitnameMaterialfysikk, Trh.
cristin.ispublishedtrue
cristin.fulltextpostprint
cristin.qualitycode1


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