Title of article
Massively parallel implementation of the multireference Brillouin–Wigner CCSD method
Author/Authors
Brabec، نويسنده , , Ji?? and Krishnamoorthy، نويسنده , , Sriram and van Dam، نويسنده , , Hubertus J.J. and Kowalski، نويسنده , , Karol and Pittner، نويسنده , , Ji??، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2011
Pages
5
From page
347
To page
351
Abstract
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.
Journal title
Chemical Physics Letters
Serial Year
2011
Journal title
Chemical Physics Letters
Record number
1932057
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