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  • 标题:Hybrid-parallel formulation of fundamental quantum-chemical algorithms
  • 作者:G. Mazur ; M. Makowski ; D. Kuna
  • 期刊名称:Computer Science
  • 印刷版ISSN:1508-2806
  • 出版年度:2011
  • 卷号:12
  • 期号:Vol. 12
  • 页码:163-168
  • 语种:English
  • 出版社:Data set: BazTech
  • 摘要:Hybrid-parallel variants of Hartree-Fock, Kohn-Sham and Moller-Plesset second-level perturbation theory are described. Their efficiency with respect to the serial and MPI-based parallel implementations are measured and briefly analyzed. It is shown that while hybrid parallelization provide increased efficiency in all cases, the magnitude of the effect strongly depends on the features of the particular algorithm.
  • 关键词:chemia obliczeniowa; zrównoleglenie
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