Massively parallel implementation of the multi-reference Brillouin-Wigner CCSD method
Journal Article
·
· Chemical Physics Letters, 514(4-6):347-351
This paper reports the parallel implementation of the Brillouin Wigner MultiReference Coupled Cluster method with Single and Double excitations (BW-MRCCSD). Preliminary tests for systems composed of 304 and 440 correlated obritals 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.
- Research Organization:
- Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 1026585
- Report Number(s):
- PNNL-SA-80263; 44892
- Journal Information:
- Chemical Physics Letters, 514(4-6):347-351, Journal Name: Chemical Physics Letters, 514(4-6):347-351 Journal Issue: 4-6 Vol. 514; ISSN CHPLBC; ISSN 0009-2614
- Country of Publication:
- United States
- Language:
- English
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