Shared-memory parallelization of a local correlation multi-reference CI program

Johannes M. Dieterich; David B. Krisiloff; Alexander Gaenko; Florian Libisch; Theresa L. Windus; Mark S. Gordon; Emily A. Carter

doi:10.1016/j.cpc.2014.08.016

Shared-memory parallelization of a local correlation multi-reference CI program

Johannes M. Dieterich, David B. Krisiloff, Alexander Gaenko, Florian Libisch, Theresa L. Windus, Mark S. Gordon, Emily A. Carter

Research output: Contribution to journal › Article › peer-review

8 Scopus citations

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.

Original language	English (US)
Pages (from-to)	3175-3188
Number of pages	14
Journal	Computer Physics Communications
Volume	185
Issue number	12
DOIs	https://doi.org/10.1016/j.cpc.2014.08.016
State	Published - Dec 1 2014

All Science Journal Classification (ASJC) codes

Hardware and Architecture
General Physics and Astronomy

Keywords

Dioxirane
Local correlation
Multi reference
Multi-reference configuration interaction
Parallelization
Shared memory

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10.1016/j.cpc.2014.08.016

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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",

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T1 - Shared-memory parallelization of a local correlation multi-reference CI program

AU - Dieterich, Johannes M.

AU - Krisiloff, David B.

AU - Gaenko, Alexander

AU - Libisch, Florian

AU - Windus, Theresa L.

AU - Gordon, Mark S.

AU - Carter, Emily A.

PY - 2014/12/1

Y1 - 2014/12/1

N2 - 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.

AB - 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.

KW - Dioxirane

KW - Local correlation

KW - Multi reference

KW - Multi-reference configuration interaction

KW - Parallelization

KW - Shared memory

UR - https://www.scopus.com/pages/publications/84910683528

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SN - 0010-4655

VL - 185

SP - 3175

EP - 3188

JO - Computer Physics Communications

JF - Computer Physics Communications

IS - 12

ER -

Shared-memory parallelization of a local correlation multi-reference CI program

Abstract

All Science Journal Classification (ASJC) codes

Keywords

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