@article{aa3b8402a9504fe3b511d56ba10467b0,
title = "Shared-memory parallelization of a local correlation multi-reference CI program",
abstract = "We present a shared-memory parallelization of our open-source, local correlation multi-reference framework, TigerCI. Benchmarks of the total parallel speedup show a reasonable scaling for typical modern computing system setups. The efficient use of available computing resources will extend simulations on this high level of theory into a new size regime. We demonstrate our framework using local-correlation multireference computations of alkyl-substituted dioxirane and solvated methyl nitrene as examples.",
keywords = "Dioxirane, Local correlation, Multi reference, Multi-reference configuration interaction, Parallelization, Shared memory",
author = "Dieterich, {Johannes M.} and Krisiloff, {David B.} and Alexander Gaenko and Florian Libisch and Windus, {Theresa L.} and Gordon, {Mark S.} and Carter, {Emily A.}",
note = "Funding Information: MSG, TLW and AG were supported by a grant from the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences through the Ames Laboratory PCTC, Chemical Physics, and Homogeneous and Interfacial Catalysis project. The Ames Laboratory is operated for the US Department of Energy by Iowa State University under contract No. DE-AC02-07CH11358 . The calculations presented in the applications section were performed on a Linux cluster that was provided by a Department of Defense DURIP grant . Funding Information: JMD acknowledges a German academic exchange service (DAAD) fellowship . EAC thanks the US National Science Foundation (Grant No. CHE-1265700 ) for support of this work. All calculations presented in the performance assessment section were carried out using Princeton{\textquoteright}s TIGRESS High Performance Computing resources. Publisher Copyright: {\textcopyright} 2014 Elsevier B.V.",
year = "2014",
month = dec,
day = "1",
doi = "10.1016/j.cpc.2014.08.016",
language = "English (US)",
volume = "185",
pages = "3175--3188",
journal = "Computer Physics Communications",
issn = "0010-4655",
publisher = "Elsevier",
number = "12",
}