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Scalable, Extensible, and Open Framework for Ground and Excited State Properties of Complex Systems

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Version 2 2017-02-18, 04:34
Version 1 2017-02-07, 20:18
journal contribution
posted on 2017-02-18, 04:34 authored by Sohrab Ismail-BeigiSohrab Ismail-Beigi, Glenn Martyna, Laxmikant Kale
This is a poster contribution for the 2017 NSF SI2 PI meeting by the OpenAtom team.

Funding

NSF ACI 1614491 and NSF ACI 1339715

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    Keywords

    density functional theoryGWmolecular dynamicsfirst principles molecular dynamicsmetal organic frameworkparallel calculationscharm++parallel scalingobject based parallel programmingNSF-SI2-2017Computational PhysicsCondensed Matter Modelling and Density Functional TheoryCondensed Matter Physics

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