Shared-memory parallelization of a local correlation multi-reference CI program

Johannes M. Dieterich, David B. Krisiloff, Alexander Gaenko, Florian Libisch, Theresa L. Windus, Mark S. Gordon, Emily A. Carter

Research output: Contribution to journalArticle

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Abstract

We present a shared-memory parallelization of our open-source, local correlation multi-reference framework, TigerCI. Benchmarks of the total parallel speedup show a reasonable scaling for typical modern computing system setups. The efficient use of available computing resources will extend simulations on this high level of theory into a new size regime. We demonstrate our framework using local-correlation multireference computations of alkyl-substituted dioxirane and solvated methyl nitrene as examples.

Original languageEnglish (US)
Pages (from-to)3175-3188
Number of pages14
JournalComputer Physics Communications
Volume185
Issue number12
DOIs
StatePublished - Dec 1 2014

All Science Journal Classification (ASJC) codes

  • Hardware and Architecture
  • Physics and Astronomy(all)

Keywords

  • Dioxirane
  • Local correlation
  • Multi reference
  • Multi-reference configuration interaction
  • Parallelization
  • Shared memory

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    Dieterich, J. M., Krisiloff, D. B., Gaenko, A., Libisch, F., Windus, T. L., Gordon, M. S., & Carter, E. A. (2014). Shared-memory parallelization of a local correlation multi-reference CI program. Computer Physics Communications, 185(12), 3175-3188. https://doi.org/10.1016/j.cpc.2014.08.016