Massively parallel implementation of the multireference Brillouin-Wigner CCSD method

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F11%3A00372248" target="_blank" >RIV/61388955:_____/11:00372248 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.cplett.2011.08.016" target="_blank" >http://dx.doi.org/10.1016/j.cplett.2011.08.016</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cplett.2011.08.016" target="_blank" >10.1016/j.cplett.2011.08.016</a>

Result language
angličtina
Original language name
Massively parallel implementation of the multireference Brillouin-Wigner CCSD method
Original language description
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.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
<a href="/en/project/GAP208%2F11%2F2222" target="_blank" >GAP208/11/2222: Explicitly correlated multireference coupled cluster methods</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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