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Massively parallel algorithm and implementation of RI-MP2 energy calculation for peta-scale many-core supercomputers

Michio Katouda1, Akira Naruse2, Yukihiko Hirano2

  • 1Computational Molecular Science Research Team, RIKEN Advanced Institute for Computational Science, 7-1-26 Minatojima-minami-machi, Chuo-ku, Kobe, 650-0047, Japan.

Journal of Computational Chemistry
|September 17, 2016
PubMed

Keywords:
GPGPUK computerNTChemTSUBAME 2.5electron correlation theorymassively parallel algorithmsecond-order Møller-Plesset perturbation theory

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