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  • This Letter reports the parallel implementation of the Multireference Brillouin-Wigner Coupled Cluster method with Single and Double excitations (MR BWCCSD). Preliminary tests for systems composed of 304 and 440 correlated orbitals demonstrate the performance of our implementation across 1000 cores and clearly indicate the advantages of using improved task scheduling. Possible ways for further improvements of the parallel performance are also delineated.
  • This Letter reports the parallel implementation of the Multireference Brillouin-Wigner Coupled Cluster method with Single and Double excitations (MR BWCCSD). Preliminary tests for systems composed of 304 and 440 correlated orbitals demonstrate the performance of our implementation across 1000 cores and clearly indicate the advantages of using improved task scheduling. Possible ways for further improvements of the parallel performance are also delineated. (en)
Title
  • Massively parallel implementation of the multireference Brillouin-Wigner CCSD method
  • Massively parallel implementation of the multireference Brillouin-Wigner CCSD method (en)
skos:prefLabel
  • Massively parallel implementation of the multireference Brillouin-Wigner CCSD method
  • Massively parallel implementation of the multireference Brillouin-Wigner CCSD method (en)
skos:notation
  • RIV/61388955:_____/11:00372248!RIV12-GA0-61388955
http://linked.open...avai/predkladatel
http://linked.open...avai/riv/aktivita
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  • P(GAP208/11/2222), Z(AV0Z40400503)
http://linked.open...iv/cisloPeriodika
  • 4-6
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  • 210776
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  • RIV/61388955:_____/11:00372248
http://linked.open...riv/jazykVysledku
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  • coupled-cluster theory; singlet-triplet separation; general-model-space (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • NL - Nizozemsko
http://linked.open...ontrolniKodProRIV
  • [8094D244C9B8]
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  • Chemical Physics Letters
http://linked.open...in/vavai/riv/obor
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  • 514
http://linked.open...iv/tvurceVysledku
  • Brabec, Jiří
  • Pittner, Jiří
  • Kowalski, K.
  • Krishnamoorthy, S.
  • van Dam, H. J. J.
http://linked.open...ain/vavai/riv/wos
  • 000295831700030
http://linked.open...n/vavai/riv/zamer
issn
  • 0009-2614
number of pages
http://bibframe.org/vocab/doi
  • 10.1016/j.cplett.2011.08.016
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