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 ,
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.
