Massively parallel implementation of the multireference Brillouin-Wigner CCSD method

被引：22

作者：

Brabec, Jiri ^{[2
]}

Krishnamoorthy, Sriram ^{[1
]}

van Dam, Hubertus J. J. ^{[1
]}

Kowalski, Karol ^{[1
]}

Pittner, Jiri ^{[2
]}

机构：

[1] Pacific NW Natl Lab, Richland, WA 99354 USA

[2] Acad Sci Czech Republ, J Heyrovsky Inst Phys Chem, CR-18223 Prague, Czech Republic

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 514卷 / 4-6期

关键词：

COUPLED-CLUSTER METHOD; SINGLET-TRIPLET SEPARATION; STATE-UNIVERSAL; CONFIGURATION-INTERACTION; BASIS-SETS; PERFORMANCE; DOUBLES;

D O I：

10.1016/j.cplett.2011.08.016

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (C) 2011 Published by Elsevier B. V.

引用

页码：347 / 351

页数：5

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