Emerging computational platforms, including high-end systems, accelerators and Clouds, provide capacities and capacities that can enable new application formulations and unprecedented application scales, and can lead to dramatic new insights. However, the complexity of these platforms and associated computational and data challenges are limiting the potential impact of scientific application workflows, and required advance computational frameworks that provide abstractions as well as underlying mechanisms can support current and emerging application formulations. In this talk I will explore such solutions targeted to scalable interaction and coordination and data management, as well as their application to computation chemistry.

Exploring computational frameworks for future computational chemistry

248th National Meeting (2014)

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