Efficient and portable acceleration of quantum chemical many-body methods in mixed floating point precision using OpenACC compiler directives

@article{Eriksen2016EfficientAP,
  title={Efficient and portable acceleration of quantum chemical many-body methods in mixed floating point precision using OpenACC compiler directives},
  author={Janus Juul Eriksen},
  journal={Molecular Physics},
  year={2016},
  volume={115},
  pages={2086 - 2101}
}
  • J. J. Eriksen
  • Published 26 September 2016
  • Computer Science
  • Molecular Physics
ABSTRACT It is demonstrated how the non-proprietary OpenACC standard of compiler directives may be used to compactly and efficiently accelerate the rate-determining steps of two of the most routinely applied many-body methods of electronic structure theory, namely the second-order Møller-Plesset (MP2) model in its resolution-of-the-identity approximated form and the (T) triples correction to the coupled cluster singles and doubles model (CCSD(T)). By means of compute directives as well as the… 
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