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LSDALTON
fomics edited this page Jul 13, 2015
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PI: Dmytro Bykov
Institution: Aarhus University
Application Area: Quantum Chemistry. Divide-Expand-Consolidate (DEC) module calculates electronic energy as well as molecular properties for a number of wave function models.
General Comments about EuroHack: The hackathon was very useful, since the group did not know OpenACC beforehand. The application has good potential for accelerators and OpenACC is probably the best paradigm for the accelerator port. The group will pursue the port in the future, and will discuss with CSCS how to best achieve its goals.