In order to extend electronic structure theory calculations to the exascale, it will be necessary to explore novel architectures, such as graphical processing units (GPUs), ARM, field programmable gate arrays (FPGA), and the most modern CPU architectures as they become available. In order to take optimal advantage of these new architectures, it will also be necessary to rethink the strategies for software developments. The most recent developments in applying the aforementioned computer architectures to several electronic structure functionalities will be discussed.

Electronic structure theory on novel architectures

254th National Meeting (2017)

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