Share Your Science: Calculating High-Accuracy Molecular Energies With GPUs – NVIDIA Technical Blog News and tutorials for developers, data scientists, and IT admins 2025-03-24T18:36:43Z http://www.open-lab.net/blog/feed/ Brad Nemire <![CDATA[Share Your Science: Calculating High-Accuracy Molecular Energies With GPUs]]> https://news.www.open-lab.net/?p=7857 2024-10-28T18:36:30Z 2016-09-29T18:18:38Z Janus Juul Eriksen, a Ph.D. fellow at Aarhus University in Denmark, shares how he is using OpenACC to optimize and accelerate the quantum chemistry code...]]> Janus Juul Eriksen, a Ph.D. fellow at Aarhus University in Denmark, shares how he is using OpenACC to optimize and accelerate the quantum chemistry code...

Janus Juul Eriksen, a Ph.D. fellow at Aarhus University in Denmark, shares how he is using OpenACC to optimize and accelerate the quantum chemistry code LSDalton on the Titan Supercomputer at Oak Ridge National Laboratory. ��OpenACC makes GPU computing approachable for domain scientists,�� said Eriksen. ��Initial OpenACC implementation required only minor effort, and more importantly��

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