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Developing a Computational Chemistry Framework for the Exascale Era

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dc.contributor.authorRichard, Ryan M.en
dc.contributor.authorBertoni, Colleenen
dc.contributor.authorBoschen, Jeffery S.en
dc.contributor.authorKeipert, Kristopheren
dc.contributor.authorPritchard, Benjaminen
dc.contributor.authorValeev, Edward F.en
dc.contributor.authorHarrison, Robert J.en
dc.contributor.authorde Jong, Wibe A.en
dc.contributor.authorWindus, Theresa L.en
dc.contributor.departmentChemistryen
dc.date.accessioned2019-08-16T17:22:41Zen
dc.date.available2019-08-16T17:22:41Zen
dc.date.issued2019-03en
dc.description.abstractWithin computational chemistry, the NWChem package has arguably been the de facto standard for running high-accuracy numerical simulations on the most powerful supercomputers. In order to better address the challenges presented by emerging exascale architectures, the decision has been made to rewrite NWChem. Design of the resulting package, NWChemEx, has been driven by exascale computing; however, significant additional design considerations have arisen from the team's involvement with the Molecular Sciences Software Institute (MolSSI). MolSSI is a National Science Foundation initiative focused on establishing coding and data standards for the computational chemistry community. As a result, NWChemEx is built upon a general computational chemistry framework called the simulation development environment (SDE) that is designed with a focus on extensibility and interoperability. The present manuscript describes the modular approach of the SDE and how it has been used to implement the self-consistent field algorithm within NWChemEx.en
dc.description.notesPublic domain – authored by a U.S. government employeeen
dc.identifier.doihttps://doi.org/10.1109/MCSE.2018.2884921en
dc.identifier.eissn1558-366Xen
dc.identifier.issn1521-9615en
dc.identifier.issue2en
dc.identifier.urihttp://hdl.handle.net/10919/93173en
dc.identifier.volume21en
dc.language.isoenen
dc.rightsCreative Commons CC0 1.0 Universal Public Domain Dedicationen
dc.rights.urihttp://creativecommons.org/publicdomain/zero/1.0/en
dc.titleDeveloping a Computational Chemistry Framework for the Exascale Eraen
dc.title.serialComputing In Science & Engineeringen
dc.typeArticle - Refereeden
dc.type.dcmitypeTexten
dc.type.dcmitypeStillImageen

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